diff --git a/examples/USER/fep/CH4hyd/fdti01/fdti01.fep b/examples/USER/fep/CH4hyd/fdti01/fdti01.fep new file mode 100644 index 0000000000..d8ce5b1f23 --- /dev/null +++ b/examples/USER/fep/CH4hyd/fdti01/fdti01.fep @@ -0,0 +1,23 @@ +# Time-averaged data for fix FEP +# TimeStep c_FEP[1] c_FEP[2] +100000 0.000675923 0.998872 +200000 0.00676971 0.988725 +300000 0.012229 0.979748 +400000 0.0195902 0.967815 +500000 0.0264713 0.956934 +600000 0.0311625 0.949904 +700000 0.0149588 0.975649 +800000 0.00933401 0.984811 +900000 0.00651534 0.989335 +1000000 0.00224647 0.996372 +1100000 0.00227072 0.996327 +1200000 -0.000223228 1.00045 +1300000 -0.000553474 1.00099 +1400000 -0.00183338 1.00313 +1500000 -0.00231784 1.00394 +1600000 -0.00338448 1.00572 +1700000 -0.00364256 1.00615 +1800000 -0.00432816 1.0073 +1900000 -0.00528456 1.00891 +2000000 -0.00581585 1.00981 +2100000 -0.00657668 1.0111 diff --git a/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp b/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp deleted file mode 100644 index 2dec639e92..0000000000 --- a/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp +++ /dev/null @@ -1,22 +0,0 @@ -# Time-averaged data for fix FEP -# TimeStep c_FEP[1] c_FEP[2] -100000 0.000289416 0.999521 -200000 0.00590502 0.990163 -300000 0.0115179 0.980934 -400000 0.0216052 0.96457 -500000 0.0222451 0.963797 -600000 0.0200038 0.967603 -700000 0.0152292 0.975176 -800000 0.00896315 0.985384 -900000 0.00585213 0.990434 -1000000 0.00327599 0.99467 -1100000 0.00159845 0.997437 -1200000 0.000171108 0.999804 -1300000 -0.000313183 1.00059 -1400000 -0.00148 1.00254 -1500000 -0.00297976 1.00504 -1600000 -0.00287926 1.00487 -1700000 -0.00430671 1.00727 -1800000 -0.00453729 1.00765 -1900000 -0.00507356 1.00856 -2000000 -0.00586954 1.0099 diff --git a/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp b/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp index 27597c7fd7..4936ba67a8 100644 --- a/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp +++ b/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp @@ -72,12 +72,24 @@ compute FEP all fep ${TK} & atom charge 1 v_dq1 & atom charge 2 v_dq2 -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti01.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti01.fep dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz dump_modify TRAJ element C H O H run 2000000 +unfix ADAPT + +pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 1.0 # C4H Ow +pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw +pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow +pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # H Hw + +set type 1 charge -0.24 +set type 2 charge 0.06 + +run 100000 + # write_restart restart.*.lmp write_data data.*.lmp diff --git a/examples/USER/fep/CH4hyd/fdti01/log.lammps b/examples/USER/fep/CH4hyd/fdti01/log.lammps index 75d0a501da..5b6268c305 100644 --- a/examples/USER/fep/CH4hyd/fdti01/log.lammps +++ b/examples/USER/fep/CH4hyd/fdti01/log.lammps @@ -1,5 +1,5 @@ -LAMMPS (21 Jan 2015) -WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89) +LAMMPS (24 Dec 2020) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # created by fftool @@ -15,8 +15,9 @@ angle_style harmonic special_bonds lj/coul 0.0 0.0 0.5 read_data data.lmp - orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438) - 2 by 2 by 3 MPI processor grid +Reading data file ... + orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762) + 2 by 2 by 2 MPI processor grid reading atoms ... 1085 atoms scanning bonds ... @@ -27,10 +28,15 @@ read_data data.lmp 724 bonds reading angles ... 366 angles - 4 = max # of 1-2 neighbors - 3 = max # of 1-3 neighbors - 3 = max # of 1-4 neighbors - 4 = max # of special neighbors +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0.5 + special bond factors coul: 0 0 0.5 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.009 seconds pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0 pair_modify tail no @@ -52,10 +58,11 @@ variable TK equal 300.0 variable PBAR equal 1.0 fix SHAKE all shake 0.0001 20 0 b 2 a 2 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 360 = # of frozen angles + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 360 = # of frozen angles + find clusters CPU = 0.000 seconds neighbor 2.0 bin @@ -74,166 +81,197 @@ fix TPSTAT all npt temp 300 300 100 iso 1 ${PBAR} 1000 fix TPSTAT all npt temp 300 300 100 iso 1 1 1000 set type 1*2 charge 0.0 +Setting atom values ... 5 settings made for charge run 100000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.270215 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.27021504 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0258696 - estimated relative force accuracy = 7.79055e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 -Memory usage per processor = 8.39864 Mbytes + estimated absolute RMS force accuracy = 0.025869595 + estimated relative force accuracy = 7.7905518e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 5 5 5 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.96 | 10.97 | 10.97 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = 548.4916 KinEng = 647.4319 Temp = 300.0000 PotEng = -98.9403 E_bond = 0.0000 E_angle = 0.1685 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -203.1677 -E_coul = 29916.9431 E_long = -29812.8842 Press = 44.8021 +E_coul = 29916.9431 E_long = -29812.8842 Press = 792.6065 Volume = 19438.0383 ----------------- Step 5000 ----- CPU = 23.9973 (sec) ---------------- -TotEng = -3290.3501 KinEng = 612.7706 Temp = 283.9390 -PotEng = -3903.1207 E_bond = 0.2189 E_angle = 0.2470 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4361 -E_coul = 25365.3442 E_long = -30011.3669 Press = 485.0147 -Volume = 10958.1320 ----------------- Step 10000 ----- CPU = 50.6541 (sec) ---------------- -TotEng = -3243.5372 KinEng = 676.8468 Temp = 313.6300 -PotEng = -3920.3840 E_bond = 0.2481 E_angle = 0.3021 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.8012 -E_coul = 25431.0864 E_long = -30012.8217 Press = -927.9626 -Volume = 10732.0013 ----------------- Step 15000 ----- CPU = 76.4332 (sec) ---------------- -TotEng = -3324.2510 KinEng = 660.1496 Temp = 305.8930 -PotEng = -3984.4006 E_bond = 0.1790 E_angle = 0.2939 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6521 -E_coul = 25303.9384 E_long = -30013.4640 Press = -711.5562 -Volume = 10954.0528 ----------------- Step 20000 ----- CPU = 102.3833 (sec) ---------------- -TotEng = -3287.4759 KinEng = 648.5495 Temp = 300.5179 -PotEng = -3936.0255 E_bond = 0.1179 E_angle = 0.3104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.7464 -E_coul = 25399.3589 E_long = -30011.5591 Press = -1476.7580 -Volume = 11293.7648 ----------------- Step 25000 ----- CPU = 127.6678 (sec) ---------------- -TotEng = -3303.9959 KinEng = 657.6510 Temp = 304.7352 -PotEng = -3961.6470 E_bond = 0.0202 E_angle = 0.3219 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5916 -E_coul = 25315.5935 E_long = -30011.1742 Press = 59.4330 -Volume = 10749.8527 ----------------- Step 30000 ----- CPU = 153.2489 (sec) ---------------- -TotEng = -3194.8924 KinEng = 663.9921 Temp = 307.6734 -PotEng = -3858.8845 E_bond = 0.1794 E_angle = 0.3991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.7484 -E_coul = 25470.4931 E_long = -30011.7045 Press = -977.0234 -Volume = 11371.8606 ----------------- Step 35000 ----- CPU = 178.7390 (sec) ---------------- -TotEng = -3352.7090 KinEng = 615.4706 Temp = 285.1901 -PotEng = -3968.1796 E_bond = 0.1992 E_angle = 0.3972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0770 -E_coul = 25276.6548 E_long = -30010.5079 Press = 320.6966 -Volume = 11068.5557 ----------------- Step 40000 ----- CPU = 204.3248 (sec) ---------------- -TotEng = -3238.7080 KinEng = 690.5217 Temp = 319.9664 -PotEng = -3929.2297 E_bond = 0.0915 E_angle = 0.4338 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4546 -E_coul = 25372.5454 E_long = -30009.7550 Press = -72.0930 -Volume = 10756.2352 ----------------- Step 45000 ----- CPU = 230.3334 (sec) ---------------- -TotEng = -3329.6519 KinEng = 627.5715 Temp = 290.7973 -PotEng = -3957.2234 E_bond = 0.0150 E_angle = 0.3852 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9645 -E_coul = 25280.8925 E_long = -30010.4806 Press = 307.3856 -Volume = 11015.6302 ----------------- Step 50000 ----- CPU = 256.4890 (sec) ---------------- -TotEng = -3327.9892 KinEng = 643.9611 Temp = 298.3917 -PotEng = -3971.9503 E_bond = 0.0378 E_angle = 0.2792 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6470 -E_coul = 25313.8820 E_long = -30012.7963 Press = -837.1770 -Volume = 11089.2036 ----------------- Step 55000 ----- CPU = 282.3468 (sec) ---------------- -TotEng = -3250.8492 KinEng = 667.0620 Temp = 309.0960 -PotEng = -3917.9112 E_bond = 0.2651 E_angle = 0.2779 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.9572 -E_coul = 25389.6487 E_long = -30012.0601 Press = -195.6295 -Volume = 10830.3797 ----------------- Step 60000 ----- CPU = 308.1508 (sec) ---------------- -TotEng = -3245.8402 KinEng = 680.7117 Temp = 315.4208 -PotEng = -3926.5519 E_bond = 0.2596 E_angle = 0.3862 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8773 -E_coul = 25375.0944 E_long = -30011.1694 Press = 64.5767 -Volume = 10668.2354 ----------------- Step 65000 ----- CPU = 333.7004 (sec) ---------------- -TotEng = -3268.1699 KinEng = 661.5739 Temp = 306.5529 -PotEng = -3929.7438 E_bond = 0.0741 E_angle = 0.1994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5521 -E_coul = 25323.8679 E_long = -30012.4373 Press = 648.2379 -Volume = 10978.4679 ----------------- Step 70000 ----- CPU = 359.4256 (sec) ---------------- -TotEng = -3293.6486 KinEng = 631.5787 Temp = 292.6541 -PotEng = -3925.2273 E_bond = 0.1878 E_angle = 0.2120 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6162 -E_coul = 25346.2898 E_long = -30012.5330 Press = 259.9685 -Volume = 10820.4855 ----------------- Step 75000 ----- CPU = 385.4701 (sec) ---------------- -TotEng = -3277.9462 KinEng = 642.5270 Temp = 297.7272 -PotEng = -3920.4732 E_bond = 0.1078 E_angle = 0.1897 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.7662 -E_coul = 25376.0819 E_long = -30010.6189 Press = -294.8959 -Volume = 10963.1338 ----------------- Step 80000 ----- CPU = 411.3937 (sec) ---------------- -TotEng = -3254.2838 KinEng = 647.0897 Temp = 299.8414 -PotEng = -3901.3735 E_bond = 0.3845 E_angle = 0.2299 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7318 -E_coul = 25393.4312 E_long = -30011.1509 Press = -177.4958 -Volume = 10961.2929 ----------------- Step 85000 ----- CPU = 437.0063 (sec) ---------------- -TotEng = -3376.4884 KinEng = 619.3461 Temp = 286.9859 -PotEng = -3995.8344 E_bond = 0.1160 E_angle = 0.2383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1877 -E_coul = 25238.3058 E_long = -30010.6823 Press = 215.1233 -Volume = 10921.4150 ----------------- Step 90000 ----- CPU = 462.8088 (sec) ---------------- -TotEng = -3274.3612 KinEng = 663.2205 Temp = 307.3159 -PotEng = -3937.5817 E_bond = 0.0643 E_angle = 0.3677 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.5255 -E_coul = 25274.0870 E_long = -30011.6263 Press = 1126.7271 -Volume = 10936.2583 ----------------- Step 95000 ----- CPU = 488.4703 (sec) ---------------- -TotEng = -3316.2830 KinEng = 647.3773 Temp = 299.9747 -PotEng = -3963.6603 E_bond = 0.0782 E_angle = 0.2415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.9655 -E_coul = 25356.6643 E_long = -30012.6098 Press = -866.6858 -Volume = 10771.0504 ----------------- Step 100000 ----- CPU = 514.7015 (sec) ---------------- -TotEng = -3354.1269 KinEng = 649.2122 Temp = 300.8249 -PotEng = -4003.3391 E_bond = 0.2130 E_angle = 0.4377 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1083 -E_coul = 25253.3589 E_long = -30013.4570 Press = -173.1704 -Volume = 10926.2797 -Loop time of 514.702 on 12 procs (12 MPI x 1 OpenMP) for 100000 steps with 1085 atoms +---------------- Step 5000 ----- CPU = 31.9707 (sec) ---------------- +TotEng = -3314.0645 KinEng = 611.3437 Temp = 283.2778 +PotEng = -3925.4082 E_bond = 0.2221 E_angle = 0.2438 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9792 +E_coul = 25387.0312 E_long = -30013.8845 Press = -671.4789 +Volume = 10856.4008 +---------------- Step 10000 ----- CPU = 77.9371 (sec) ---------------- +TotEng = -3299.2395 KinEng = 633.8438 Temp = 293.7037 +PotEng = -3933.0832 E_bond = 0.2253 E_angle = 0.2946 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.8831 +E_coul = 25396.8336 E_long = -30011.3198 Press = -605.7667 +Volume = 10812.3496 +---------------- Step 15000 ----- CPU = 125.6823 (sec) ---------------- +TotEng = -3321.8779 KinEng = 668.6068 Temp = 309.8118 +PotEng = -3990.4847 E_bond = 0.1794 E_angle = 0.2650 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3592 +E_coul = 25312.2988 E_long = -30012.5870 Press = -845.8402 +Volume = 10963.3229 +---------------- Step 20000 ----- CPU = 172.6840 (sec) ---------------- +TotEng = -3276.0162 KinEng = 649.0767 Temp = 300.7621 +PotEng = -3925.0930 E_bond = 0.0809 E_angle = 0.3192 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.0542 +E_coul = 25313.5195 E_long = -30010.0668 Press = 741.1012 +Volume = 11024.3127 +---------------- Step 25000 ----- CPU = 220.6051 (sec) ---------------- +TotEng = -3364.4797 KinEng = 630.8591 Temp = 292.3207 +PotEng = -3995.3389 E_bond = 0.0179 E_angle = 0.2554 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.9592 +E_coul = 25190.1746 E_long = -30008.7460 Press = 996.8808 +Volume = 10905.1553 +---------------- Step 30000 ----- CPU = 272.1181 (sec) ---------------- +TotEng = -3282.6564 KinEng = 640.1877 Temp = 296.6432 +PotEng = -3922.8441 E_bond = 0.1565 E_angle = 0.4107 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6937 +E_coul = 25383.1795 E_long = -30012.2845 Press = -719.8292 +Volume = 10935.6966 +---------------- Step 35000 ----- CPU = 321.2685 (sec) ---------------- +TotEng = -3265.0452 KinEng = 675.0206 Temp = 312.7837 +PotEng = -3940.0658 E_bond = 0.2165 E_angle = 0.4339 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5706 +E_coul = 25292.2514 E_long = -30012.5381 Press = 1110.3810 +Volume = 10819.5744 +---------------- Step 40000 ----- CPU = 373.1281 (sec) ---------------- +TotEng = -3335.4605 KinEng = 638.3628 Temp = 295.7977 +PotEng = -3973.8234 E_bond = 0.1046 E_angle = 0.2836 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4357 +E_coul = 25297.4164 E_long = -30009.0637 Press = -347.1075 +Volume = 10945.3628 +---------------- Step 45000 ----- CPU = 425.5668 (sec) ---------------- +TotEng = -3323.2034 KinEng = 652.9694 Temp = 302.5659 +PotEng = -3976.1727 E_bond = 0.0186 E_angle = 0.2332 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.8067 +E_coul = 25264.9041 E_long = -30014.1353 Press = -104.0647 +Volume = 11316.2451 +---------------- Step 50000 ----- CPU = 475.7087 (sec) ---------------- +TotEng = -3252.1742 KinEng = 676.2375 Temp = 313.3476 +PotEng = -3928.4116 E_bond = 0.1586 E_angle = 0.2369 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7954 +E_coul = 25377.5133 E_long = -30011.1158 Press = -161.0926 +Volume = 10651.9930 +---------------- Step 55000 ----- CPU = 526.3726 (sec) ---------------- +TotEng = -3281.0353 KinEng = 645.9966 Temp = 299.3349 +PotEng = -3927.0318 E_bond = 0.2251 E_angle = 0.2614 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4594 +E_coul = 25372.3610 E_long = -30012.3387 Press = -307.8491 +Volume = 10925.1973 +---------------- Step 60000 ----- CPU = 573.9639 (sec) ---------------- +TotEng = -3316.8027 KinEng = 650.4980 Temp = 301.4207 +PotEng = -3967.3008 E_bond = 0.2844 E_angle = 0.2273 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9941 +E_coul = 25303.4579 E_long = -30010.2645 Press = 102.4601 +Volume = 10708.8364 +---------------- Step 65000 ----- CPU = 625.1029 (sec) ---------------- +TotEng = -3312.9958 KinEng = 638.6340 Temp = 295.9233 +PotEng = -3951.6299 E_bond = 0.0895 E_angle = 0.2863 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6385 +E_coul = 25334.4552 E_long = -30013.0994 Press = -175.0932 +Volume = 10883.3609 +---------------- Step 70000 ----- CPU = 675.9902 (sec) ---------------- +TotEng = -3286.1177 KinEng = 646.9532 Temp = 299.7782 +PotEng = -3933.0709 E_bond = 0.0072 E_angle = 0.3253 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9268 +E_coul = 25325.0302 E_long = -30010.3603 Press = 376.7726 +Volume = 10924.2616 +---------------- Step 75000 ----- CPU = 727.6891 (sec) ---------------- +TotEng = -3238.4684 KinEng = 642.3667 Temp = 297.6529 +PotEng = -3880.8351 E_bond = 0.1428 E_angle = 0.3901 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.0541 +E_coul = 25405.6794 E_long = -30012.1015 Press = 85.1801 +Volume = 11103.8819 +---------------- Step 80000 ----- CPU = 780.4281 (sec) ---------------- +TotEng = -3243.9402 KinEng = 652.3081 Temp = 302.2595 +PotEng = -3896.2484 E_bond = 0.3546 E_angle = 0.2317 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4977 +E_coul = 25406.3966 E_long = -30012.7289 Press = 35.5079 +Volume = 10752.5196 +---------------- Step 85000 ----- CPU = 826.5621 (sec) ---------------- +TotEng = -3289.4127 KinEng = 643.8689 Temp = 298.3490 +PotEng = -3933.2816 E_bond = 0.1367 E_angle = 0.2293 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2838 +E_coul = 25388.6242 E_long = -30011.5557 Press = -1058.4184 +Volume = 10960.7127 +---------------- Step 90000 ----- CPU = 875.3382 (sec) ---------------- +TotEng = -3324.1812 KinEng = 622.0895 Temp = 288.2571 +PotEng = -3946.2707 E_bond = 0.0697 E_angle = 0.2856 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.3187 +E_coul = 25373.5653 E_long = -30012.5100 Press = -1015.6234 +Volume = 10822.5973 +---------------- Step 95000 ----- CPU = 926.6108 (sec) ---------------- +TotEng = -3307.3724 KinEng = 626.3355 Temp = 290.2245 +PotEng = -3933.7078 E_bond = 0.0596 E_angle = 0.2514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8144 +E_coul = 25323.9751 E_long = -30009.8084 Press = 541.7550 +Volume = 10738.5804 +---------------- Step 100000 ----- CPU = 975.8112 (sec) ---------------- +TotEng = -3269.1133 KinEng = 629.5241 Temp = 291.7021 +PotEng = -3898.6374 E_bond = 0.1581 E_angle = 0.2539 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5508 +E_coul = 25399.8193 E_long = -30011.4195 Press = -34.0814 +Volume = 10749.1883 +Loop time of 975.811 on 8 procs for 100000 steps with 1085 atoms -Pair time (%) = 343.208 (66.681) -Bond time (%) = 0.0763082 (0.0148257) -Kspce time (%) = 83.1945 (16.1636) -Neigh time (%) = 7.06672 (1.37298) -Comm time (%) = 31.3564 (6.09214) -Outpt time (%) = 0.00136105 (0.000264435) -Other time (%) = 49.798 (9.67511) +Performance: 8.854 ns/day, 2.711 hours/ns, 102.479 timesteps/s +98.0% CPU use with 8 MPI tasks x 1 OpenMP threads -Nlocal: 90.4167 ave 99 max 82 min -Histogram: 1 2 1 2 0 1 0 3 1 1 -Nghost: 3963 ave 4019 max 3876 min -Histogram: 1 0 1 1 1 1 2 1 2 2 -Neighs: 34547.3 ave 39833 max 30346 min -Histogram: 2 2 1 1 1 1 0 2 1 1 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 642.68 | 693.78 | 734.01 | 118.1 | 71.10 +Bond | 0.087934 | 0.11885 | 0.15808 | 8.2 | 0.01 +Kspace | 151.54 | 191.54 | 242.54 | 224.2 | 19.63 +Neigh | 16.181 | 16.19 | 16.199 | 0.1 | 1.66 +Comm | 25.886 | 26.974 | 30.838 | 29.0 | 2.76 +Output | 0.0011971 | 0.0012718 | 0.0017591 | 0.5 | 0.00 +Modify | 31.429 | 41.685 | 44.52 | 62.2 | 4.27 +Other | | 5.529 | | | 0.57 -Total # of neighbors = 414568 -Ave neighs/atom = 382.09 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 4077 +Nlocal: 135.625 ave 145 max 130 min +Histogram: 1 2 1 0 1 2 0 0 0 1 +Nghost: 4405.50 ave 4448 max 4364 min +Histogram: 2 0 0 0 1 3 0 0 1 1 +Neighs: 1.25000 ave 10 max 0 min +Histogram: 7 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 4085 Dangerous builds = 1 reset_timestep 0 @@ -252,7 +290,7 @@ variable dq2 equal 0.06*v_dlambda compute FEP all fep ${TK} pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 compute FEP all fep 300 pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 -fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti01.lmp +fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti01.fep dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz dump_modify TRAJ element C H O H @@ -260,2477 +298,2739 @@ dump_modify TRAJ element C H O H run 2000000 PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.285792 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28622019 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0145065 - estimated relative force accuracy = 4.3686e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 + estimated absolute RMS force accuracy = 0.014270494 + estimated relative force accuracy = 4.2975168e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 FEP settings ... temperature = 300.000000 tail no lj/cut/tip4p/long/soft lambda 1-2 3-4 1-1 charge 2-2 charge -Memory usage per processor = 10.176 Mbytes +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +adapt lambda = 0 q1 = -0 q2 = 0 +Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = -3354.1355 KinEng = 649.2122 Temp = 300.8249 -PotEng = -4003.3477 E_bond = 0.2130 E_angle = 0.4377 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1083 -E_coul = 26981.9184 E_long = -31742.0251 Press = -175.0626 -Volume = 10926.2797 ----------------- Step 5000 ----- CPU = 26.3791 (sec) ---------------- -TotEng = -3274.4027 KinEng = 668.0055 Temp = 309.5331 -PotEng = -3942.4082 E_bond = 0.2844 E_angle = 0.3012 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.4877 -E_coul = 27004.3765 E_long = -31742.8580 Press = 1618.7730 -Volume = 10775.6010 ----------------- Step 10000 ----- CPU = 52.6430 (sec) ---------------- -TotEng = -3240.8742 KinEng = 672.2114 Temp = 311.4820 -PotEng = -3913.0856 E_bond = 0.1548 E_angle = 0.3503 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.3464 -E_coul = 27151.7319 E_long = -31740.6691 Press = -1264.0627 -Volume = 11085.2597 ----------------- Step 15000 ----- CPU = 78.7762 (sec) ---------------- -TotEng = -3269.0507 KinEng = 661.2487 Temp = 306.4023 -PotEng = -3930.2994 E_bond = 0.0474 E_angle = 0.2318 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.1470 -E_coul = 27109.8761 E_long = -31740.6018 Press = -589.6198 -Volume = 10890.8828 ----------------- Step 20000 ----- CPU = 104.7771 (sec) ---------------- -TotEng = -3222.5717 KinEng = 672.9085 Temp = 311.8050 -PotEng = -3895.4801 E_bond = 0.3174 E_angle = 0.1845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.2911 -E_coul = 27094.2776 E_long = -31737.5508 Press = 335.1715 -Volume = 10986.8165 ----------------- Step 25000 ----- CPU = 132.3085 (sec) ---------------- -TotEng = -3288.1060 KinEng = 652.3942 Temp = 302.2994 -PotEng = -3940.5002 E_bond = 0.2038 E_angle = 0.2240 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1389 -E_coul = 27086.3202 E_long = -31739.3871 Press = -435.9870 -Volume = 10964.6520 ----------------- Step 30000 ----- CPU = 160.0457 (sec) ---------------- -TotEng = -3241.7918 KinEng = 698.7373 Temp = 323.7733 -PotEng = -3940.5291 E_bond = 0.2844 E_angle = 0.2886 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.3509 -E_coul = 27107.0925 E_long = -31740.5454 Press = -1013.2339 -Volume = 11097.4919 ----------------- Step 35000 ----- CPU = 187.0387 (sec) ---------------- -TotEng = -3296.7032 KinEng = 666.7379 Temp = 308.9458 -PotEng = -3963.4411 E_bond = 0.0248 E_angle = 0.2104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4009 -E_coul = 27057.9453 E_long = -31739.0225 Press = -580.0299 -Volume = 10995.4736 ----------------- Step 40000 ----- CPU = 214.6419 (sec) ---------------- -TotEng = -3348.5316 KinEng = 640.1439 Temp = 296.6229 -PotEng = -3988.6754 E_bond = 0.0715 E_angle = 0.2610 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7186 -E_coul = 27033.1753 E_long = -31738.9018 Press = -845.9824 -Volume = 10946.6787 ----------------- Step 45000 ----- CPU = 242.4794 (sec) ---------------- -TotEng = -3297.8085 KinEng = 642.0119 Temp = 297.4885 -PotEng = -3939.8204 E_bond = 0.1883 E_angle = 0.2044 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8039 -E_coul = 27071.6818 E_long = -31738.6989 Press = -154.1167 -Volume = 10864.5016 ----------------- Step 50000 ----- CPU = 269.8871 (sec) ---------------- -TotEng = -3332.6602 KinEng = 629.4811 Temp = 291.6821 -PotEng = -3962.1412 E_bond = 0.1391 E_angle = 0.2588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1374 -E_coul = 27086.4748 E_long = -31737.1513 Press = -778.4922 -Volume = 10744.6729 ----------------- Step 55000 ----- CPU = 296.9572 (sec) ---------------- -TotEng = -3252.8526 KinEng = 679.1563 Temp = 314.7001 -PotEng = -3932.0089 E_bond = 0.1489 E_angle = 0.3303 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3756 -E_coul = 27092.8194 E_long = -31740.6832 Press = -335.5218 -Volume = 10983.0605 ----------------- Step 60000 ----- CPU = 324.9859 (sec) ---------------- -TotEng = -3234.9298 KinEng = 650.7508 Temp = 301.5379 -PotEng = -3885.6806 E_bond = 0.0965 E_angle = 0.2378 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8633 -E_coul = 27147.7618 E_long = -31739.6400 Press = -840.0283 -Volume = 11225.5169 ----------------- Step 65000 ----- CPU = 352.4849 (sec) ---------------- -TotEng = -3311.7666 KinEng = 635.5047 Temp = 294.4733 -PotEng = -3947.2712 E_bond = 0.2729 E_angle = 0.2357 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.7293 -E_coul = 27088.1233 E_long = -31739.6323 Press = -474.4893 -Volume = 10711.6775 ----------------- Step 70000 ----- CPU = 379.7260 (sec) ---------------- -TotEng = -3339.2783 KinEng = 650.3108 Temp = 301.3340 -PotEng = -3989.5891 E_bond = 0.1626 E_angle = 0.1972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.5463 -E_coul = 26939.3993 E_long = -31740.8945 Press = 1023.0747 -Volume = 10968.1761 ----------------- Step 75000 ----- CPU = 407.2939 (sec) ---------------- -TotEng = -3298.9194 KinEng = 633.4817 Temp = 293.5359 -PotEng = -3932.4011 E_bond = 0.2073 E_angle = 0.2929 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.5025 -E_coul = 27018.3269 E_long = -31740.7308 Press = 1273.4652 -Volume = 10691.1454 ----------------- Step 80000 ----- CPU = 434.5326 (sec) ---------------- -TotEng = -3286.1381 KinEng = 655.9883 Temp = 303.9648 -PotEng = -3942.1265 E_bond = 0.0447 E_angle = 0.2622 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6523 -E_coul = 27067.5956 E_long = -31739.6814 Press = 160.4889 -Volume = 10838.3147 ----------------- Step 85000 ----- CPU = 461.8819 (sec) ---------------- -TotEng = -3329.7933 KinEng = 645.9873 Temp = 299.3306 -PotEng = -3975.7807 E_bond = 0.0484 E_angle = 0.3360 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.6665 -E_coul = 26959.5011 E_long = -31741.3327 Press = 820.0367 -Volume = 10963.8154 ----------------- Step 90000 ----- CPU = 489.2181 (sec) ---------------- -TotEng = -3316.7842 KinEng = 643.2612 Temp = 298.0674 -PotEng = -3960.0454 E_bond = 0.1748 E_angle = 0.4388 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.9728 -E_coul = 27012.9560 E_long = -31739.5877 Press = 637.8442 -Volume = 10930.8451 ----------------- Step 95000 ----- CPU = 516.7583 (sec) ---------------- -TotEng = -3276.4085 KinEng = 726.5019 Temp = 336.6386 -PotEng = -4002.9105 E_bond = 0.2246 E_angle = 0.2361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1381 -E_coul = 26989.7459 E_long = -31741.2551 Press = -60.5749 -Volume = 10950.1879 +TotEng = -3269.1088 KinEng = 629.5241 Temp = 291.7021 +PotEng = -3898.6330 E_bond = 0.1581 E_angle = 0.2539 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5508 +E_coul = 27175.4584 E_long = -31787.0541 Press = 153.5492 +Volume = 10749.1883 +---------------- Step 5000 ----- CPU = 45.7726 (sec) ---------------- +TotEng = -3311.1931 KinEng = 644.8315 Temp = 298.7950 +PotEng = -3956.0246 E_bond = 0.2764 E_angle = 0.3242 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4661 +E_coul = 27072.4198 E_long = -31789.5112 Press = 804.0134 +Volume = 10670.8543 +---------------- Step 10000 ----- CPU = 89.9062 (sec) ---------------- +TotEng = -3290.7907 KinEng = 668.9444 Temp = 309.9682 +PotEng = -3959.7350 E_bond = 0.1450 E_angle = 0.2545 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3002 +E_coul = 27088.1129 E_long = -31784.5476 Press = -361.7264 +Volume = 11020.1628 +---------------- Step 15000 ----- CPU = 134.9978 (sec) ---------------- +TotEng = -3323.4152 KinEng = 639.5807 Temp = 296.3620 +PotEng = -3962.9959 E_bond = 0.1591 E_angle = 0.3144 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6105 +E_coul = 27079.8390 E_long = -31786.9188 Press = -438.7793 +Volume = 11074.3496 +---------------- Step 20000 ----- CPU = 187.4221 (sec) ---------------- +TotEng = -3256.6696 KinEng = 637.6601 Temp = 295.4720 +PotEng = -3894.3297 E_bond = 0.1232 E_angle = 0.2282 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3132 +E_coul = 27136.7256 E_long = -31786.7198 Press = 1022.5890 +Volume = 10823.1462 +---------------- Step 25000 ----- CPU = 245.0987 (sec) ---------------- +TotEng = -3238.1622 KinEng = 672.5131 Temp = 311.6218 +PotEng = -3910.6753 E_bond = 0.1998 E_angle = 0.3311 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6647 +E_coul = 27175.2224 E_long = -31789.0932 Press = -543.2640 +Volume = 11104.6881 +---------------- Step 30000 ----- CPU = 299.8409 (sec) ---------------- +TotEng = -3285.7696 KinEng = 659.1446 Temp = 305.4273 +PotEng = -3944.9142 E_bond = 0.2193 E_angle = 0.2361 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8814 +E_coul = 27115.4514 E_long = -31787.7025 Press = -674.5964 +Volume = 10991.3060 +---------------- Step 35000 ----- CPU = 353.3373 (sec) ---------------- +TotEng = -3281.1523 KinEng = 655.3221 Temp = 303.6560 +PotEng = -3936.4744 E_bond = 0.1252 E_angle = 0.2405 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9816 +E_coul = 27097.9082 E_long = -31785.7299 Press = 444.4941 +Volume = 10833.9320 +---------------- Step 40000 ----- CPU = 404.4781 (sec) ---------------- +TotEng = -3284.6512 KinEng = 636.9466 Temp = 295.1414 +PotEng = -3921.5978 E_bond = 0.2158 E_angle = 0.2468 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6571 +E_coul = 27130.7060 E_long = -31783.4234 Press = -323.7591 +Volume = 11025.2864 +---------------- Step 45000 ----- CPU = 454.1619 (sec) ---------------- +TotEng = -3301.1173 KinEng = 663.5572 Temp = 307.4720 +PotEng = -3964.6745 E_bond = 0.1435 E_angle = 0.2426 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7842 +E_coul = 27062.2682 E_long = -31788.1130 Press = -34.8195 +Volume = 11103.4280 +---------------- Step 50000 ----- CPU = 509.3009 (sec) ---------------- +TotEng = -3286.6214 KinEng = 660.4881 Temp = 306.0498 +PotEng = -3947.1095 E_bond = 0.2733 E_angle = 0.2382 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.5914 +E_coul = 27043.2775 E_long = -31786.4898 Press = 1061.0674 +Volume = 10905.9819 +---------------- Step 55000 ----- CPU = 564.5817 (sec) ---------------- +TotEng = -3287.8107 KinEng = 626.3881 Temp = 290.2489 +PotEng = -3914.1988 E_bond = 0.1321 E_angle = 0.2161 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2395 +E_coul = 27095.9087 E_long = -31782.6951 Press = 1114.7451 +Volume = 10747.7816 +---------------- Step 60000 ----- CPU = 612.4682 (sec) ---------------- +TotEng = -3268.9305 KinEng = 663.5219 Temp = 307.4556 +PotEng = -3932.4524 E_bond = 0.0387 E_angle = 0.2243 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8278 +E_coul = 27088.2340 E_long = -31787.7772 Press = 736.5773 +Volume = 10960.7407 +---------------- Step 65000 ----- CPU = 660.2323 (sec) ---------------- +TotEng = -3239.3920 KinEng = 628.3413 Temp = 291.1540 +PotEng = -3867.7333 E_bond = 0.2140 E_angle = 0.3218 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4882 +E_coul = 27159.5616 E_long = -31786.3189 Press = 858.9561 +Volume = 10995.1831 +---------------- Step 70000 ----- CPU = 709.1637 (sec) ---------------- +TotEng = -3245.0908 KinEng = 659.3803 Temp = 305.5365 +PotEng = -3904.4710 E_bond = 0.2191 E_angle = 0.2168 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4613 +E_coul = 27155.2325 E_long = -31787.6007 Press = -106.5261 +Volume = 11116.8994 +---------------- Step 75000 ----- CPU = 755.9455 (sec) ---------------- +TotEng = -3293.5141 KinEng = 648.2340 Temp = 300.3717 +PotEng = -3941.7481 E_bond = 0.3648 E_angle = 0.2095 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7454 +E_coul = 27123.6265 E_long = -31784.6943 Press = -437.4736 +Volume = 10942.2560 +---------------- Step 80000 ----- CPU = 804.4914 (sec) ---------------- +TotEng = -3316.7214 KinEng = 631.9480 Temp = 292.8252 +PotEng = -3948.6694 E_bond = 0.0609 E_angle = 0.2456 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.2018 +E_coul = 27165.3947 E_long = -31788.5725 Press = -1740.3063 +Volume = 11133.4331 +---------------- Step 85000 ----- CPU = 860.0639 (sec) ---------------- +TotEng = -3316.5300 KinEng = 641.9316 Temp = 297.4513 +PotEng = -3958.4616 E_bond = 0.1684 E_angle = 0.1970 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1048 +E_coul = 27092.9573 E_long = -31785.8892 Press = -445.3447 +Volume = 11025.6630 +---------------- Step 90000 ----- CPU = 916.6322 (sec) ---------------- +TotEng = -3288.5196 KinEng = 618.8581 Temp = 286.7598 +PotEng = -3907.3778 E_bond = 0.1085 E_angle = 0.2664 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3980 +E_coul = 27149.2718 E_long = -31785.4225 Press = -76.9663 +Volume = 10942.7719 +---------------- Step 95000 ----- CPU = 973.6050 (sec) ---------------- +TotEng = -3257.4732 KinEng = 668.8912 Temp = 309.9435 +PotEng = -3926.3643 E_bond = 0.1600 E_angle = 0.2873 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4822 +E_coul = 27163.1894 E_long = -31786.4833 Press = -915.2476 +Volume = 11058.2589 adapt lambda = 0.05 q1 = -0.012 q2 = 0.003 ----------------- Step 100000 ----- CPU = 544.2694 (sec) ---------------- -TotEng = -3232.0647 KinEng = 674.6984 Temp = 312.6345 -PotEng = -3906.7631 E_bond = 0.1183 E_angle = 0.4053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1289 -E_coul = 27124.2335 E_long = -31740.6491 Press = -418.6039 -Volume = 11077.1292 ----------------- Step 105000 ----- CPU = 570.2307 (sec) ---------------- -TotEng = -3271.0465 KinEng = 685.9773 Temp = 317.8607 -PotEng = -3957.0239 E_bond = 0.1107 E_angle = 0.2906 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1334 -E_coul = 27058.7135 E_long = -31742.2720 Press = 372.6259 -Volume = 10603.2133 ----------------- Step 110000 ----- CPU = 596.4686 (sec) ---------------- -TotEng = -3257.7451 KinEng = 677.4050 Temp = 313.8886 -PotEng = -3935.1501 E_bond = 0.1187 E_angle = 0.4192 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6469 -E_coul = 27107.1266 E_long = -31740.4615 Press = -1218.7222 -Volume = 11024.4653 ----------------- Step 115000 ----- CPU = 622.9122 (sec) ---------------- -TotEng = -3288.1356 KinEng = 669.6165 Temp = 310.2797 -PotEng = -3957.7522 E_bond = 0.2138 E_angle = 0.4000 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7579 -E_coul = 27028.1736 E_long = -31741.2975 Press = 235.3398 -Volume = 11010.6784 ----------------- Step 120000 ----- CPU = 649.4067 (sec) ---------------- -TotEng = -3258.9732 KinEng = 660.2068 Temp = 305.9195 -PotEng = -3919.1800 E_bond = 0.1062 E_angle = 0.3601 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5112 -E_coul = 27074.3584 E_long = -31737.5159 Press = 480.5022 -Volume = 10889.5093 ----------------- Step 125000 ----- CPU = 677.3623 (sec) ---------------- -TotEng = -3262.3583 KinEng = 630.4687 Temp = 292.1397 -PotEng = -3892.8270 E_bond = 0.0608 E_angle = 0.3174 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5858 -E_coul = 27117.0328 E_long = -31740.8239 Press = 510.3724 -Volume = 10733.5975 ----------------- Step 130000 ----- CPU = 704.9231 (sec) ---------------- -TotEng = -3340.3648 KinEng = 676.5854 Temp = 313.5088 -PotEng = -4016.9501 E_bond = 0.1012 E_angle = 0.4369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9238 -E_coul = 26984.2239 E_long = -31738.6359 Press = -208.1264 -Volume = 10713.1285 ----------------- Step 135000 ----- CPU = 732.3628 (sec) ---------------- -TotEng = -3278.1990 KinEng = 658.0909 Temp = 304.9391 -PotEng = -3936.2899 E_bond = 0.0994 E_angle = 0.2636 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9063 -E_coul = 27064.0632 E_long = -31740.6224 Press = 355.0999 -Volume = 10827.9290 ----------------- Step 140000 ----- CPU = 760.3243 (sec) ---------------- -TotEng = -3327.5736 KinEng = 614.6640 Temp = 284.8163 -PotEng = -3942.2376 E_bond = 0.2048 E_angle = 0.2663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5283 -E_coul = 27070.5603 E_long = -31738.7974 Press = -143.3064 -Volume = 10945.5970 ----------------- Step 145000 ----- CPU = 787.8201 (sec) ---------------- -TotEng = -3316.3154 KinEng = 641.7423 Temp = 297.3636 -PotEng = -3958.0577 E_bond = 0.1033 E_angle = 0.2776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6203 -E_coul = 27022.1930 E_long = -31741.2518 Press = 660.9285 -Volume = 10793.1705 ----------------- Step 150000 ----- CPU = 815.4156 (sec) ---------------- -TotEng = -3221.0827 KinEng = 669.6278 Temp = 310.2849 -PotEng = -3890.7105 E_bond = 0.1552 E_angle = 0.3669 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0006 -E_coul = 27120.4012 E_long = -31738.6344 Press = 506.9948 -Volume = 10748.6804 ----------------- Step 155000 ----- CPU = 843.5272 (sec) ---------------- -TotEng = -3269.2863 KinEng = 643.3179 Temp = 298.0937 -PotEng = -3912.6042 E_bond = 0.0647 E_angle = 0.2916 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.6693 -E_coul = 27120.2866 E_long = -31740.9163 Press = -521.4009 -Volume = 11035.0934 ----------------- Step 160000 ----- CPU = 871.1079 (sec) ---------------- -TotEng = -3350.5393 KinEng = 619.7820 Temp = 287.1879 -PotEng = -3970.3213 E_bond = 0.2014 E_angle = 0.3665 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.1771 -E_coul = 26978.7248 E_long = -31740.7910 Press = 810.1786 -Volume = 10914.7769 ----------------- Step 165000 ----- CPU = 898.7544 (sec) ---------------- -TotEng = -3291.1925 KinEng = 646.3535 Temp = 299.5003 -PotEng = -3937.5459 E_bond = 0.0992 E_angle = 0.3285 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4870 -E_coul = 27076.9629 E_long = -31739.4234 Press = -274.0108 -Volume = 11033.3167 ----------------- Step 170000 ----- CPU = 926.9214 (sec) ---------------- -TotEng = -3288.5245 KinEng = 661.6218 Temp = 306.5752 -PotEng = -3950.1463 E_bond = 0.1839 E_angle = 0.2734 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8217 -E_coul = 27073.8429 E_long = -31739.2683 Press = -738.2523 -Volume = 11062.8618 ----------------- Step 175000 ----- CPU = 954.2292 (sec) ---------------- -TotEng = -3259.9029 KinEng = 650.7282 Temp = 301.5274 -PotEng = -3910.6310 E_bond = 0.0261 E_angle = 0.2969 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.0810 -E_coul = 27126.6395 E_long = -31741.6745 Press = -527.1596 -Volume = 10917.9530 ----------------- Step 180000 ----- CPU = 981.8102 (sec) ---------------- -TotEng = -3271.5032 KinEng = 651.0992 Temp = 301.6993 -PotEng = -3922.6024 E_bond = 0.0868 E_angle = 0.4716 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7380 -E_coul = 27059.0693 E_long = -31737.9680 Press = 710.2359 -Volume = 10897.7368 ----------------- Step 185000 ----- CPU = 1009.3501 (sec) ---------------- -TotEng = -3291.5730 KinEng = 657.0854 Temp = 304.4731 -PotEng = -3948.6583 E_bond = 0.1198 E_angle = 0.3491 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.9531 -E_coul = 27038.2201 E_long = -31741.3005 Press = 316.7792 -Volume = 10924.0849 ----------------- Step 190000 ----- CPU = 1036.4516 (sec) ---------------- -TotEng = -3295.0438 KinEng = 686.9260 Temp = 318.3003 -PotEng = -3981.9697 E_bond = 0.0848 E_angle = 0.4055 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0901 -E_coul = 27005.7735 E_long = -31742.3237 Press = 227.2155 -Volume = 10982.8467 ----------------- Step 195000 ----- CPU = 1064.0185 (sec) ---------------- -TotEng = -3358.0564 KinEng = 657.4345 Temp = 304.6349 -PotEng = -4015.4909 E_bond = 0.1803 E_angle = 0.4141 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4799 -E_coul = 26946.2251 E_long = -31744.7903 Press = 470.8228 -Volume = 10725.2612 +---------------- Step 100000 ----- CPU = 1028.3128 (sec) ---------------- +TotEng = -3332.0069 KinEng = 629.4685 Temp = 291.6763 +PotEng = -3961.4754 E_bond = 0.2137 E_angle = 0.2890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.0400 +E_coul = 27143.4296 E_long = -31787.4477 Press = -1725.2981 +Volume = 11323.7193 +---------------- Step 105000 ----- CPU = 1079.6945 (sec) ---------------- +TotEng = -3197.1497 KinEng = 667.4324 Temp = 309.2676 +PotEng = -3864.5822 E_bond = 0.1213 E_angle = 0.2374 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.2652 +E_coul = 27225.9318 E_long = -31784.1378 Press = -219.6181 +Volume = 10925.8629 +---------------- Step 110000 ----- CPU = 1131.1030 (sec) ---------------- +TotEng = -3349.9293 KinEng = 643.8977 Temp = 298.3624 +PotEng = -3993.8271 E_bond = 0.1509 E_angle = 0.3383 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3228 +E_coul = 27039.6075 E_long = -31788.2465 Press = 11.9189 +Volume = 10867.9023 +---------------- Step 115000 ----- CPU = 1182.6828 (sec) ---------------- +TotEng = -3317.5082 KinEng = 654.4623 Temp = 303.2577 +PotEng = -3971.9705 E_bond = 0.1603 E_angle = 0.2169 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.7166 +E_coul = 27026.9256 E_long = -31788.9898 Press = 368.1944 +Volume = 11196.1520 +---------------- Step 120000 ----- CPU = 1232.8382 (sec) ---------------- +TotEng = -3251.4023 KinEng = 664.3922 Temp = 307.8589 +PotEng = -3915.7945 E_bond = 0.1258 E_angle = 0.3686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8275 +E_coul = 27144.8854 E_long = -31786.0018 Press = -127.0011 +Volume = 11059.5827 +---------------- Step 125000 ----- CPU = 1287.8948 (sec) ---------------- +TotEng = -3318.0351 KinEng = 627.9325 Temp = 290.9646 +PotEng = -3945.9677 E_bond = 0.1347 E_angle = 0.3699 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.9501 +E_coul = 27152.9380 E_long = -31788.3604 Press = -1186.8081 +Volume = 11034.5262 +---------------- Step 130000 ----- CPU = 1342.8383 (sec) ---------------- +TotEng = -3250.2250 KinEng = 667.7822 Temp = 309.4297 +PotEng = -3918.0072 E_bond = 0.2314 E_angle = 0.2713 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3692 +E_coul = 27143.3063 E_long = -31784.1855 Press = -300.8016 +Volume = 11178.0315 +---------------- Step 135000 ----- CPU = 1398.9047 (sec) ---------------- +TotEng = -3263.6712 KinEng = 647.7476 Temp = 300.1463 +PotEng = -3911.4188 E_bond = 0.1018 E_angle = 0.3065 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7727 +E_coul = 27188.2701 E_long = -31785.8699 Press = -907.8001 +Volume = 11034.7107 +---------------- Step 140000 ----- CPU = 1454.4272 (sec) ---------------- +TotEng = -3302.9281 KinEng = 666.4688 Temp = 308.8211 +PotEng = -3969.3969 E_bond = 0.1445 E_angle = 0.4720 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5814 +E_coul = 27074.8679 E_long = -31785.4627 Press = -484.5843 +Volume = 10968.1473 +---------------- Step 145000 ----- CPU = 1509.6822 (sec) ---------------- +TotEng = -3377.2108 KinEng = 612.1676 Temp = 283.6596 +PotEng = -3989.3784 E_bond = 0.1109 E_angle = 0.5086 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8224 +E_coul = 27053.8046 E_long = -31787.6248 Press = -302.3320 +Volume = 10873.1152 +---------------- Step 150000 ----- CPU = 1561.4837 (sec) ---------------- +TotEng = -3336.4059 KinEng = 612.2799 Temp = 283.7116 +PotEng = -3948.6858 E_bond = 0.1487 E_angle = 0.3181 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8782 +E_coul = 27110.8880 E_long = -31787.9189 Press = -343.8422 +Volume = 10905.2056 +---------------- Step 155000 ----- CPU = 1616.4909 (sec) ---------------- +TotEng = -3335.0450 KinEng = 659.6796 Temp = 305.6752 +PotEng = -3994.7246 E_bond = 0.1291 E_angle = 0.3016 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.5093 +E_coul = 26982.3446 E_long = -31787.0091 Press = 1316.6232 +Volume = 10724.6972 +---------------- Step 160000 ----- CPU = 1673.5537 (sec) ---------------- +TotEng = -3269.3194 KinEng = 631.3717 Temp = 292.5582 +PotEng = -3900.6911 E_bond = 0.0735 E_angle = 0.3417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6414 +E_coul = 27174.4332 E_long = -31787.1810 Press = -616.9903 +Volume = 11203.6664 +---------------- Step 165000 ----- CPU = 1729.3290 (sec) ---------------- +TotEng = -3324.9295 KinEng = 611.0613 Temp = 283.1469 +PotEng = -3935.9907 E_bond = 0.0719 E_angle = 0.4502 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3153 +E_coul = 27105.3052 E_long = -31786.1334 Press = 144.7806 +Volume = 11078.4581 +---------------- Step 170000 ----- CPU = 1775.7810 (sec) ---------------- +TotEng = -3257.6192 KinEng = 638.5346 Temp = 295.8773 +PotEng = -3896.1538 E_bond = 0.1240 E_angle = 0.3424 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2031 +E_coul = 27184.7002 E_long = -31787.5236 Press = -247.1184 +Volume = 10945.0476 +---------------- Step 175000 ----- CPU = 1825.3862 (sec) ---------------- +TotEng = -3284.3963 KinEng = 664.7227 Temp = 308.0120 +PotEng = -3949.1189 E_bond = 0.1145 E_angle = 0.4642 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3383 +E_coul = 27096.3309 E_long = -31788.3670 Press = 315.6197 +Volume = 10868.1092 +---------------- Step 180000 ----- CPU = 1878.9262 (sec) ---------------- +TotEng = -3357.3858 KinEng = 618.5505 Temp = 286.6172 +PotEng = -3975.9363 E_bond = 0.0916 E_angle = 0.4066 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4365 +E_coul = 27067.3271 E_long = -31787.1982 Press = -254.1731 +Volume = 10866.8427 +---------------- Step 185000 ----- CPU = 1934.5393 (sec) ---------------- +TotEng = -3311.1597 KinEng = 652.5528 Temp = 302.3729 +PotEng = -3963.7126 E_bond = 0.0329 E_angle = 0.5279 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2154 +E_coul = 27125.5347 E_long = -31788.0234 Press = -782.5608 +Volume = 10804.8067 +---------------- Step 190000 ----- CPU = 1990.3626 (sec) ---------------- +TotEng = -3344.1286 KinEng = 619.4900 Temp = 287.0525 +PotEng = -3963.6186 E_bond = 0.1329 E_angle = 0.3022 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.4556 +E_coul = 27056.3374 E_long = -31787.8468 Press = 435.0919 +Volume = 10943.8237 +---------------- Step 195000 ----- CPU = 2044.9152 (sec) ---------------- +TotEng = -3227.0095 KinEng = 655.8459 Temp = 303.8988 +PotEng = -3882.8554 E_bond = 0.2526 E_angle = 0.2322 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.4469 +E_coul = 27227.4274 E_long = -31786.2145 Press = -771.3441 +Volume = 10998.1299 adapt lambda = 0.1 q1 = -0.024 q2 = 0.006 ----------------- Step 200000 ----- CPU = 1091.7280 (sec) ---------------- -TotEng = -3259.8078 KinEng = 671.1486 Temp = 310.9896 -PotEng = -3930.9563 E_bond = 0.1388 E_angle = 0.2966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2348 -E_coul = 27050.5360 E_long = -31741.1626 Press = 469.5988 -Volume = 10872.4819 ----------------- Step 205000 ----- CPU = 1117.3343 (sec) ---------------- -TotEng = -3243.1723 KinEng = 638.3577 Temp = 295.7953 -PotEng = -3881.5300 E_bond = 0.2700 E_angle = 0.2726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6232 -E_coul = 27113.7001 E_long = -31736.3959 Press = 794.9127 -Volume = 11008.1431 ----------------- Step 210000 ----- CPU = 1143.9131 (sec) ---------------- -TotEng = -3329.5946 KinEng = 633.3521 Temp = 293.4758 -PotEng = -3962.9466 E_bond = 0.0481 E_angle = 0.3438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4640 -E_coul = 27032.2782 E_long = -31740.0807 Press = 4.2988 -Volume = 10739.8364 ----------------- Step 215000 ----- CPU = 1169.9844 (sec) ---------------- -TotEng = -3337.1625 KinEng = 607.2867 Temp = 281.3979 -PotEng = -3944.4492 E_bond = 0.1903 E_angle = 0.3128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8473 -E_coul = 27055.8530 E_long = -31738.6525 Press = -394.6548 -Volume = 10993.8313 ----------------- Step 220000 ----- CPU = 1196.2819 (sec) ---------------- -TotEng = -3209.5853 KinEng = 682.3633 Temp = 316.1861 -PotEng = -3891.9486 E_bond = 0.2832 E_angle = 0.3205 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9607 -E_coul = 27123.2097 E_long = -31739.7228 Press = -22.2628 -Volume = 11102.3507 ----------------- Step 225000 ----- CPU = 1224.5388 (sec) ---------------- -TotEng = -3322.7594 KinEng = 625.1802 Temp = 289.6892 -PotEng = -3947.9396 E_bond = 0.1025 E_angle = 0.2564 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5009 -E_coul = 27082.2636 E_long = -31740.0630 Press = -765.9517 -Volume = 10884.0273 ----------------- Step 230000 ----- CPU = 1252.4078 (sec) ---------------- -TotEng = -3322.9409 KinEng = 639.7420 Temp = 296.4367 -PotEng = -3962.6829 E_bond = 0.0452 E_angle = 0.2021 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.1518 -E_coul = 27032.2382 E_long = -31740.3202 Press = 163.1334 -Volume = 10798.7402 ----------------- Step 235000 ----- CPU = 1279.5479 (sec) ---------------- -TotEng = -3321.0249 KinEng = 625.8561 Temp = 290.0024 -PotEng = -3946.8810 E_bond = 0.1427 E_angle = 0.3780 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.2083 -E_coul = 26984.0555 E_long = -31739.6656 Press = 1818.7719 -Volume = 10666.8589 ----------------- Step 240000 ----- CPU = 1306.9785 (sec) ---------------- -TotEng = -3265.7813 KinEng = 668.0412 Temp = 309.5497 -PotEng = -3933.8225 E_bond = 0.0348 E_angle = 0.2148 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0224 -E_coul = 27107.0247 E_long = -31739.1192 Press = -848.6245 -Volume = 11094.4949 ----------------- Step 245000 ----- CPU = 1333.9870 (sec) ---------------- -TotEng = -3282.6345 KinEng = 670.7078 Temp = 310.7853 -PotEng = -3953.3423 E_bond = 0.1940 E_angle = 0.2369 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1046 -E_coul = 27044.8698 E_long = -31740.7475 Press = -317.3824 -Volume = 11326.6787 ----------------- Step 250000 ----- CPU = 1360.9628 (sec) ---------------- -TotEng = -3316.1093 KinEng = 657.5416 Temp = 304.6845 -PotEng = -3973.6509 E_bond = 0.2556 E_angle = 0.3935 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7909 -E_coul = 26968.5269 E_long = -31740.6179 Press = 802.2799 -Volume = 10957.9765 ----------------- Step 255000 ----- CPU = 1388.6379 (sec) ---------------- -TotEng = -3281.7676 KinEng = 650.1381 Temp = 301.2540 -PotEng = -3931.9057 E_bond = 0.0493 E_angle = 0.3249 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8295 -E_coul = 27083.0156 E_long = -31737.1250 Press = -214.8820 -Volume = 10835.9841 ----------------- Step 260000 ----- CPU = 1416.0983 (sec) ---------------- -TotEng = -3365.1211 KinEng = 645.3931 Temp = 299.0552 -PotEng = -4010.5142 E_bond = 0.1040 E_angle = 0.2522 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4379 -E_coul = 26956.4772 E_long = -31741.7854 Press = 480.1212 -Volume = 10793.0260 ----------------- Step 265000 ----- CPU = 1443.3589 (sec) ---------------- -TotEng = -3309.8989 KinEng = 642.7390 Temp = 297.8254 -PotEng = -3952.6379 E_bond = 0.0508 E_angle = 0.3651 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9661 -E_coul = 27019.8943 E_long = -31740.9143 Press = 528.2783 -Volume = 10919.3245 ----------------- Step 270000 ----- CPU = 1471.0929 (sec) ---------------- -TotEng = -3319.9717 KinEng = 642.9644 Temp = 297.9299 -PotEng = -3962.9361 E_bond = 0.1407 E_angle = 0.3790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5787 -E_coul = 27057.7499 E_long = -31742.7843 Press = -273.3351 -Volume = 10706.3206 ----------------- Step 275000 ----- CPU = 1498.3800 (sec) ---------------- -TotEng = -3285.7709 KinEng = 643.6188 Temp = 298.2331 -PotEng = -3929.3897 E_bond = 0.1521 E_angle = 0.1905 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9129 -E_coul = 27085.2585 E_long = -31737.9037 Press = -384.4737 -Volume = 11115.2541 ----------------- Step 280000 ----- CPU = 1527.3275 (sec) ---------------- -TotEng = -3320.9437 KinEng = 630.9156 Temp = 292.3468 -PotEng = -3951.8593 E_bond = 0.1274 E_angle = 0.2147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8672 -E_coul = 27074.7043 E_long = -31741.7729 Press = -586.5015 -Volume = 10992.3849 ----------------- Step 285000 ----- CPU = 1555.5288 (sec) ---------------- -TotEng = -3350.4514 KinEng = 628.4556 Temp = 291.2069 -PotEng = -3978.9070 E_bond = 0.2041 E_angle = 0.3220 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3939 -E_coul = 27020.0731 E_long = -31739.9001 Press = -184.4614 -Volume = 10849.9147 ----------------- Step 290000 ----- CPU = 1583.0711 (sec) ---------------- -TotEng = -3324.7675 KinEng = 641.7161 Temp = 297.3515 -PotEng = -3966.4837 E_bond = 0.1008 E_angle = 0.4234 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6110 -E_coul = 27063.5042 E_long = -31742.1230 Press = -592.8497 -Volume = 10842.4372 ----------------- Step 295000 ----- CPU = 1610.4535 (sec) ---------------- -TotEng = -3343.6718 KinEng = 636.2258 Temp = 294.8074 -PotEng = -3979.8976 E_bond = 0.0771 E_angle = 0.2271 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3694 -E_coul = 27024.4263 E_long = -31739.9975 Press = -406.2132 -Volume = 10974.6736 +---------------- Step 200000 ----- CPU = 2100.6049 (sec) ---------------- +TotEng = -3293.9649 KinEng = 661.7767 Temp = 306.6469 +PotEng = -3955.7416 E_bond = 0.1846 E_angle = 0.3769 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.9871 +E_coul = 27148.1121 E_long = -31786.4024 Press = -987.9756 +Volume = 10898.2942 +---------------- Step 205000 ----- CPU = 2152.3835 (sec) ---------------- +TotEng = -3278.5795 KinEng = 658.8195 Temp = 305.2766 +PotEng = -3937.3990 E_bond = 0.0656 E_angle = 0.3437 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8504 +E_coul = 27089.7601 E_long = -31787.4188 Press = 856.5469 +Volume = 10770.6767 +---------------- Step 210000 ----- CPU = 2204.4480 (sec) ---------------- +TotEng = -3287.7191 KinEng = 642.0682 Temp = 297.5146 +PotEng = -3929.7874 E_bond = 0.2284 E_angle = 0.3974 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.1790 +E_coul = 27085.4228 E_long = -31788.0150 Press = 672.0378 +Volume = 10973.4025 +---------------- Step 215000 ----- CPU = 2255.0855 (sec) ---------------- +TotEng = -3298.0412 KinEng = 671.6057 Temp = 311.2014 +PotEng = -3969.6469 E_bond = 0.1229 E_angle = 0.2084 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3569 +E_coul = 27097.7752 E_long = -31790.1103 Press = -533.2269 +Volume = 10977.1567 +---------------- Step 220000 ----- CPU = 2306.0882 (sec) ---------------- +TotEng = -3285.1191 KinEng = 664.5622 Temp = 307.9376 +PotEng = -3949.6812 E_bond = 0.0943 E_angle = 0.3765 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2111 +E_coul = 27065.1937 E_long = -31788.5568 Press = 409.3673 +Volume = 11077.8862 +---------------- Step 225000 ----- CPU = 2360.7351 (sec) ---------------- +TotEng = -3320.4321 KinEng = 654.9474 Temp = 303.4824 +PotEng = -3975.3795 E_bond = 0.2908 E_angle = 0.3985 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1011 +E_coul = 27061.2125 E_long = -31786.3824 Press = -226.6177 +Volume = 10925.5319 +---------------- Step 230000 ----- CPU = 2415.2328 (sec) ---------------- +TotEng = -3293.5693 KinEng = 621.8614 Temp = 288.1514 +PotEng = -3915.4307 E_bond = 0.2306 E_angle = 0.4108 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9077 +E_coul = 27136.9462 E_long = -31787.9260 Press = 239.6075 +Volume = 10942.2908 +---------------- Step 235000 ----- CPU = 2471.0247 (sec) ---------------- +TotEng = -3310.9096 KinEng = 653.8833 Temp = 302.9894 +PotEng = -3964.7929 E_bond = 0.0503 E_angle = 0.4233 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.2305 +E_coul = 27128.8616 E_long = -31786.3585 Press = -1189.1357 +Volume = 11049.1453 +---------------- Step 240000 ----- CPU = 2525.4573 (sec) ---------------- +TotEng = -3261.6880 KinEng = 623.7421 Temp = 289.0229 +PotEng = -3885.4301 E_bond = 0.2906 E_angle = 0.2601 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7703 +E_coul = 27198.9125 E_long = -31789.6636 Press = -324.5413 +Volume = 10984.9337 +---------------- Step 245000 ----- CPU = 2580.4983 (sec) ---------------- +TotEng = -3313.1073 KinEng = 652.8379 Temp = 302.5049 +PotEng = -3965.9451 E_bond = 0.2225 E_angle = 0.2517 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9677 +E_coul = 27068.4085 E_long = -31789.7956 Press = 40.0443 +Volume = 10943.6577 +---------------- Step 250000 ----- CPU = 2635.8948 (sec) ---------------- +TotEng = -3298.3930 KinEng = 641.8840 Temp = 297.4293 +PotEng = -3940.2770 E_bond = 0.2166 E_angle = 0.4466 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.4978 +E_coul = 27071.3394 E_long = -31787.7774 Press = 950.2180 +Volume = 10843.9917 +---------------- Step 255000 ----- CPU = 2691.8940 (sec) ---------------- +TotEng = -3228.4629 KinEng = 662.2552 Temp = 306.8686 +PotEng = -3890.7181 E_bond = 0.0536 E_angle = 0.3964 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2179 +E_coul = 27204.1738 E_long = -31784.5599 Press = -155.4188 +Volume = 10767.7789 +---------------- Step 260000 ----- CPU = 2748.0259 (sec) ---------------- +TotEng = -3273.2818 KinEng = 678.2893 Temp = 314.2983 +PotEng = -3951.5711 E_bond = 0.1372 E_angle = 0.5335 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0341 +E_coul = 27089.9291 E_long = -31786.2050 Press = -163.7115 +Volume = 11054.3120 +---------------- Step 265000 ----- CPU = 2803.6933 (sec) ---------------- +TotEng = -3368.5845 KinEng = 597.8951 Temp = 277.0462 +PotEng = -3966.4797 E_bond = 0.1723 E_angle = 0.2869 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.9709 +E_coul = 27012.3249 E_long = -31787.2346 Press = 806.9489 +Volume = 10939.2628 +---------------- Step 270000 ----- CPU = 2859.7736 (sec) ---------------- +TotEng = -3293.9172 KinEng = 672.0703 Temp = 311.4167 +PotEng = -3965.9875 E_bond = 0.1174 E_angle = 0.4745 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1109 +E_coul = 27059.4374 E_long = -31787.1278 Press = -90.0438 +Volume = 11121.5998 +---------------- Step 275000 ----- CPU = 2916.3809 (sec) ---------------- +TotEng = -3244.9924 KinEng = 651.3885 Temp = 301.8333 +PotEng = -3896.3808 E_bond = 0.1627 E_angle = 0.4489 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0749 +E_coul = 27147.0446 E_long = -31786.1119 Press = 166.7810 +Volume = 11100.0277 +---------------- Step 280000 ----- CPU = 2973.3612 (sec) ---------------- +TotEng = -3241.4097 KinEng = 671.4902 Temp = 311.1478 +PotEng = -3912.8999 E_bond = 0.1203 E_angle = 0.5654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9846 +E_coul = 27177.6589 E_long = -31786.2292 Press = -882.1630 +Volume = 11186.6783 +---------------- Step 285000 ----- CPU = 3029.6261 (sec) ---------------- +TotEng = -3314.5510 KinEng = 659.6064 Temp = 305.6413 +PotEng = -3974.1574 E_bond = 0.1511 E_angle = 0.3198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3815 +E_coul = 27090.7327 E_long = -31787.7426 Press = -402.7173 +Volume = 10909.9835 +---------------- Step 290000 ----- CPU = 3085.8990 (sec) ---------------- +TotEng = -3263.2929 KinEng = 650.9084 Temp = 301.6109 +PotEng = -3914.2013 E_bond = 0.0599 E_angle = 0.3040 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7182 +E_coul = 27127.4976 E_long = -31787.7810 Press = 424.0390 +Volume = 10908.0951 +---------------- Step 295000 ----- CPU = 3142.2247 (sec) ---------------- +TotEng = -3321.0604 KinEng = 617.4654 Temp = 286.1144 +PotEng = -3938.5258 E_bond = 0.1016 E_angle = 0.5806 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2761 +E_coul = 27159.3959 E_long = -31788.8800 Press = -1226.3434 +Volume = 11145.3386 adapt lambda = 0.15 q1 = -0.036 q2 = 0.009 ----------------- Step 300000 ----- CPU = 1638.3840 (sec) ---------------- -TotEng = -3346.4172 KinEng = 604.2284 Temp = 279.9808 -PotEng = -3950.6455 E_bond = 0.2265 E_angle = 0.3702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0266 -E_coul = 27078.2249 E_long = -31740.4938 Press = -857.7605 -Volume = 11117.5459 ----------------- Step 305000 ----- CPU = 1663.9807 (sec) ---------------- -TotEng = -3306.6144 KinEng = 683.8854 Temp = 316.8914 -PotEng = -3990.4999 E_bond = 0.1650 E_angle = 0.2876 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.7151 -E_coul = 27007.9072 E_long = -31740.5747 Press = -288.3131 -Volume = 11011.4628 ----------------- Step 310000 ----- CPU = 1690.3405 (sec) ---------------- -TotEng = -3355.0605 KinEng = 629.8822 Temp = 291.8680 -PotEng = -3984.9427 E_bond = 0.1801 E_angle = 0.2669 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7797 -E_coul = 27016.5981 E_long = -31738.7675 Press = -108.3070 -Volume = 10730.8784 ----------------- Step 315000 ----- CPU = 1716.2247 (sec) ---------------- -TotEng = -3300.4546 KinEng = 659.2538 Temp = 305.4779 -PotEng = -3959.7085 E_bond = 0.0132 E_angle = 0.4336 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1981 -E_coul = 27011.9363 E_long = -31740.2896 Press = 489.3681 -Volume = 10894.1738 ----------------- Step 320000 ----- CPU = 1742.2695 (sec) ---------------- -TotEng = -3316.2796 KinEng = 628.9496 Temp = 291.4358 -PotEng = -3945.2292 E_bond = 0.1337 E_angle = 0.4875 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1000 -E_coul = 27025.0086 E_long = -31738.9590 Press = 322.6977 -Volume = 10943.4271 ----------------- Step 325000 ----- CPU = 1769.8540 (sec) ---------------- -TotEng = -3262.5305 KinEng = 657.8219 Temp = 304.8144 -PotEng = -3920.3523 E_bond = 0.2952 E_angle = 0.2663 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5582 -E_coul = 27066.1767 E_long = -31738.6487 Press = 96.2963 -Volume = 11196.8959 ----------------- Step 330000 ----- CPU = 1797.4865 (sec) ---------------- -TotEng = -3278.8694 KinEng = 677.5818 Temp = 313.9705 -PotEng = -3956.4512 E_bond = 0.1589 E_angle = 0.3316 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.0507 -E_coul = 26997.7398 E_long = -31738.7321 Press = 911.1279 -Volume = 10908.3457 ----------------- Step 335000 ----- CPU = 1825.6082 (sec) ---------------- -TotEng = -3314.3444 KinEng = 628.2781 Temp = 291.1247 -PotEng = -3942.6225 E_bond = 0.0631 E_angle = 0.3994 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4207 -E_coul = 27057.9059 E_long = -31743.4117 Press = -263.2359 -Volume = 11042.8887 ----------------- Step 340000 ----- CPU = 1853.3771 (sec) ---------------- -TotEng = -3341.2686 KinEng = 626.1831 Temp = 290.1539 -PotEng = -3967.4516 E_bond = 0.2483 E_angle = 0.3132 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9000 -E_coul = 27024.4735 E_long = -31739.3868 Press = -116.5567 -Volume = 10915.3251 ----------------- Step 345000 ----- CPU = 1881.4853 (sec) ---------------- -TotEng = -3271.3385 KinEng = 654.9594 Temp = 303.4880 -PotEng = -3926.2978 E_bond = 0.0212 E_angle = 0.3413 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.1695 -E_coul = 27142.3697 E_long = -31740.1995 Press = -1354.9880 -Volume = 10996.1150 ----------------- Step 350000 ----- CPU = 1909.2564 (sec) ---------------- -TotEng = -3278.0230 KinEng = 656.2163 Temp = 304.0704 -PotEng = -3934.2393 E_bond = 0.1576 E_angle = 0.2989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2106 -E_coul = 27123.7947 E_long = -31741.7012 Press = -1002.0608 -Volume = 10937.1323 ----------------- Step 355000 ----- CPU = 1936.8719 (sec) ---------------- -TotEng = -3237.8586 KinEng = 630.3777 Temp = 292.0976 -PotEng = -3868.2363 E_bond = 0.1303 E_angle = 0.3001 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7532 -E_coul = 27137.4075 E_long = -31737.8274 Press = 367.0159 -Volume = 10894.7368 ----------------- Step 360000 ----- CPU = 1964.4805 (sec) ---------------- -TotEng = -3334.2474 KinEng = 642.3372 Temp = 297.6392 -PotEng = -3976.5846 E_bond = 0.1377 E_angle = 0.2443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.2302 -E_coul = 26982.4262 E_long = -31740.6230 Press = 305.1597 -Volume = 11145.9167 ----------------- Step 365000 ----- CPU = 1992.0386 (sec) ---------------- -TotEng = -3351.4525 KinEng = 657.7541 Temp = 304.7830 -PotEng = -4009.2066 E_bond = 0.0455 E_angle = 0.3368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9291 -E_coul = 27006.9191 E_long = -31740.4371 Press = -1085.0977 -Volume = 11048.7430 ----------------- Step 370000 ----- CPU = 2019.3598 (sec) ---------------- -TotEng = -3331.1216 KinEng = 606.4029 Temp = 280.9884 -PotEng = -3937.5245 E_bond = 0.1426 E_angle = 0.2678 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7706 -E_coul = 27011.4547 E_long = -31741.1601 Press = 1325.2749 -Volume = 10813.7254 ----------------- Step 375000 ----- CPU = 2047.0821 (sec) ---------------- -TotEng = -3277.9347 KinEng = 653.2190 Temp = 302.6815 -PotEng = -3931.1536 E_bond = 0.0342 E_angle = 0.3047 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8455 -E_coul = 27039.9496 E_long = -31739.2876 Press = 588.5470 -Volume = 10941.7866 ----------------- Step 380000 ----- CPU = 2074.3467 (sec) ---------------- -TotEng = -3358.8214 KinEng = 651.4027 Temp = 301.8399 -PotEng = -4010.2241 E_bond = 0.0427 E_angle = 0.2368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.8547 -E_coul = 26938.6302 E_long = -31739.9885 Press = 418.6011 -Volume = 10855.7961 ----------------- Step 385000 ----- CPU = 2102.0375 (sec) ---------------- -TotEng = -3320.1212 KinEng = 658.0814 Temp = 304.9346 -PotEng = -3978.2025 E_bond = 0.2184 E_angle = 0.2858 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.9894 -E_coul = 26969.5538 E_long = -31742.2499 Press = 1419.7230 -Volume = 10605.2445 ----------------- Step 390000 ----- CPU = 2130.5698 (sec) ---------------- -TotEng = -3294.3937 KinEng = 640.0008 Temp = 296.5566 -PotEng = -3934.3946 E_bond = 0.0548 E_angle = 0.3586 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7041 -E_coul = 27080.7725 E_long = -31741.2845 Press = -130.3175 -Volume = 10901.2631 ----------------- Step 395000 ----- CPU = 2158.4121 (sec) ---------------- -TotEng = -3300.9249 KinEng = 664.7617 Temp = 308.0301 -PotEng = -3965.6866 E_bond = 0.0624 E_angle = 0.3417 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5935 -E_coul = 26990.6611 E_long = -31739.3452 Press = 298.1054 -Volume = 11121.3347 +---------------- Step 300000 ----- CPU = 3197.6634 (sec) ---------------- +TotEng = -3292.3608 KinEng = 663.7269 Temp = 307.5506 +PotEng = -3956.0876 E_bond = 0.2376 E_angle = 0.3234 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8039 +E_coul = 27109.9418 E_long = -31790.3942 Press = -366.8584 +Volume = 10791.4594 +---------------- Step 305000 ----- CPU = 3250.1091 (sec) ---------------- +TotEng = -3248.7097 KinEng = 659.7807 Temp = 305.7220 +PotEng = -3908.4904 E_bond = 0.0947 E_angle = 0.3841 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5610 +E_coul = 27104.0505 E_long = -31785.5807 Press = 1188.1181 +Volume = 10881.6314 +---------------- Step 310000 ----- CPU = 3302.4744 (sec) ---------------- +TotEng = -3370.0036 KinEng = 602.2536 Temp = 279.0658 +PotEng = -3972.2572 E_bond = 0.0360 E_angle = 0.2919 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8022 +E_coul = 27058.5745 E_long = -31786.9619 Press = -487.2069 +Volume = 11170.0835 +---------------- Step 315000 ----- CPU = 3353.0541 (sec) ---------------- +TotEng = -3327.8381 KinEng = 615.9060 Temp = 285.3918 +PotEng = -3943.7441 E_bond = 0.1750 E_angle = 0.3290 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3325 +E_coul = 27081.5647 E_long = -31788.1454 Press = 191.6572 +Volume = 10959.5001 +---------------- Step 320000 ----- CPU = 3403.8306 (sec) ---------------- +TotEng = -3302.3418 KinEng = 647.2356 Temp = 299.9090 +PotEng = -3949.5774 E_bond = 0.1223 E_angle = 0.2695 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.1176 +E_coul = 27067.2370 E_long = -31787.3238 Press = 808.3187 +Volume = 10821.3353 +---------------- Step 325000 ----- CPU = 3458.7656 (sec) ---------------- +TotEng = -3357.9859 KinEng = 638.2209 Temp = 295.7319 +PotEng = -3996.2068 E_bond = 0.2723 E_angle = 0.4196 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8923 +E_coul = 27049.1898 E_long = -31786.9808 Press = -361.3357 +Volume = 10859.6913 +---------------- Step 330000 ----- CPU = 3514.2689 (sec) ---------------- +TotEng = -3366.4176 KinEng = 617.4178 Temp = 286.0924 +PotEng = -3983.8355 E_bond = 0.0587 E_angle = 0.4963 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.1391 +E_coul = 27027.1426 E_long = -31790.6722 Press = 1017.6342 +Volume = 10574.6723 +---------------- Step 335000 ----- CPU = 3568.4106 (sec) ---------------- +TotEng = -3250.0160 KinEng = 653.9707 Temp = 303.0299 +PotEng = -3903.9868 E_bond = 0.2190 E_angle = 0.2883 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.5084 +E_coul = 27110.7309 E_long = -31785.7333 Press = 1069.6626 +Volume = 10912.6989 +---------------- Step 340000 ----- CPU = 3623.1294 (sec) ---------------- +TotEng = -3258.0760 KinEng = 634.4024 Temp = 293.9625 +PotEng = -3892.4784 E_bond = 0.0569 E_angle = 0.7007 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.5949 +E_coul = 27100.9306 E_long = -31786.7615 Press = 942.3654 +Volume = 11235.8548 +---------------- Step 345000 ----- CPU = 3678.0154 (sec) ---------------- +TotEng = -3263.9771 KinEng = 653.1003 Temp = 302.6265 +PotEng = -3917.0774 E_bond = 0.0603 E_angle = 0.2864 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0649 +E_coul = 27135.2147 E_long = -31788.7037 Press = 249.1921 +Volume = 10857.0182 +---------------- Step 350000 ----- CPU = 3733.5626 (sec) ---------------- +TotEng = -3323.1956 KinEng = 662.7569 Temp = 307.1011 +PotEng = -3985.9525 E_bond = 0.1397 E_angle = 0.3403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4996 +E_coul = 27047.2927 E_long = -31789.2248 Press = -8.6939 +Volume = 11043.0829 +---------------- Step 355000 ----- CPU = 3791.4022 (sec) ---------------- +TotEng = -3276.0473 KinEng = 659.8020 Temp = 305.7319 +PotEng = -3935.8493 E_bond = 0.1867 E_angle = 0.3942 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1620 +E_coul = 27101.1308 E_long = -31786.7229 Press = 479.9948 +Volume = 10860.6611 +---------------- Step 360000 ----- CPU = 3846.3538 (sec) ---------------- +TotEng = -3290.7023 KinEng = 663.3814 Temp = 307.3905 +PotEng = -3954.0837 E_bond = 0.0763 E_angle = 0.3135 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.6279 +E_coul = 27016.4943 E_long = -31787.5957 Press = 1399.5060 +Volume = 10985.7386 +---------------- Step 365000 ----- CPU = 3900.6160 (sec) ---------------- +TotEng = -3241.4656 KinEng = 686.5173 Temp = 318.1109 +PotEng = -3927.9829 E_bond = 0.1802 E_angle = 0.3219 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.8176 +E_coul = 27153.0295 E_long = -31788.3322 Press = -644.2319 +Volume = 11097.5925 +---------------- Step 370000 ----- CPU = 3955.4889 (sec) ---------------- +TotEng = -3254.2912 KinEng = 630.5727 Temp = 292.1879 +PotEng = -3884.8638 E_bond = 0.0466 E_angle = 0.6075 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7478 +E_coul = 27195.6811 E_long = -31787.9469 Press = -289.4529 +Volume = 11149.5090 +---------------- Step 375000 ----- CPU = 4012.7704 (sec) ---------------- +TotEng = -3296.8246 KinEng = 659.7649 Temp = 305.7147 +PotEng = -3956.5894 E_bond = 0.1175 E_angle = 0.6184 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.2071 +E_coul = 27132.6634 E_long = -31789.1958 Press = -794.8669 +Volume = 11064.1021 +---------------- Step 380000 ----- CPU = 4067.9011 (sec) ---------------- +TotEng = -3255.0555 KinEng = 677.7971 Temp = 314.0703 +PotEng = -3932.8527 E_bond = 0.0899 E_angle = 0.6129 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.7793 +E_coul = 27160.2968 E_long = -31786.6317 Press = -990.0404 +Volume = 11232.6263 +---------------- Step 385000 ----- CPU = 4123.2008 (sec) ---------------- +TotEng = -3221.8689 KinEng = 659.7206 Temp = 305.6942 +PotEng = -3881.5895 E_bond = 0.2317 E_angle = 0.5782 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1283 +E_coul = 27174.0917 E_long = -31787.6195 Press = 325.1675 +Volume = 10997.1503 +---------------- Step 390000 ----- CPU = 4178.3461 (sec) ---------------- +TotEng = -3298.5237 KinEng = 644.4345 Temp = 298.6111 +PotEng = -3942.9582 E_bond = 0.1280 E_angle = 0.6100 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7041 +E_coul = 27068.3467 E_long = -31787.7470 Press = 977.0982 +Volume = 10832.5666 +---------------- Step 395000 ----- CPU = 4232.8352 (sec) ---------------- +TotEng = -3340.2831 KinEng = 597.4066 Temp = 276.8198 +PotEng = -3937.6897 E_bond = 0.0515 E_angle = 0.6825 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0541 +E_coul = 27072.2096 E_long = -31784.6873 Press = 624.5334 +Volume = 10981.3987 adapt lambda = 0.2 q1 = -0.048 q2 = 0.012 ----------------- Step 400000 ----- CPU = 2186.0840 (sec) ---------------- -TotEng = -3246.1250 KinEng = 682.1667 Temp = 316.0950 -PotEng = -3928.2917 E_bond = 0.2894 E_angle = 0.3549 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2351 -E_coul = 27060.3829 E_long = -31739.5540 Press = 311.1713 -Volume = 10882.8690 ----------------- Step 405000 ----- CPU = 2212.1615 (sec) ---------------- -TotEng = -3255.6859 KinEng = 651.3060 Temp = 301.7951 -PotEng = -3906.9919 E_bond = 0.1652 E_angle = 0.3982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4023 -E_coul = 27050.8639 E_long = -31739.8215 Press = 958.5765 -Volume = 11039.6630 ----------------- Step 410000 ----- CPU = 2238.8440 (sec) ---------------- -TotEng = -3333.4300 KinEng = 625.7145 Temp = 289.9368 -PotEng = -3959.1445 E_bond = 0.1042 E_angle = 0.2586 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2227 -E_coul = 27076.7567 E_long = -31740.4868 Press = -531.7564 -Volume = 10773.4398 ----------------- Step 415000 ----- CPU = 2264.7842 (sec) ---------------- -TotEng = -3337.8094 KinEng = 643.4172 Temp = 298.1397 -PotEng = -3981.2267 E_bond = 0.1246 E_angle = 0.3721 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6386 -E_coul = 27063.9476 E_long = -31742.3095 Press = -1122.7095 -Volume = 10947.8136 ----------------- Step 420000 ----- CPU = 2290.9691 (sec) ---------------- -TotEng = -3298.8651 KinEng = 644.2710 Temp = 298.5353 -PotEng = -3943.1361 E_bond = 0.2269 E_angle = 0.2278 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7575 -E_coul = 27091.8826 E_long = -31741.2309 Press = -359.5946 -Volume = 10775.3738 ----------------- Step 425000 ----- CPU = 2318.8070 (sec) ---------------- -TotEng = -3310.7214 KinEng = 647.3880 Temp = 299.9796 -PotEng = -3958.1094 E_bond = 0.1677 E_angle = 0.2602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.4366 -E_coul = 27020.6692 E_long = -31740.6431 Press = 105.4930 -Volume = 11047.6084 ----------------- Step 430000 ----- CPU = 2346.2241 (sec) ---------------- -TotEng = -3241.6630 KinEng = 704.5363 Temp = 326.4604 -PotEng = -3946.1993 E_bond = 0.1414 E_angle = 0.2102 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.3649 -E_coul = 26983.1837 E_long = -31741.0997 Press = 1637.3387 -Volume = 10800.2837 ----------------- Step 435000 ----- CPU = 2373.3576 (sec) ---------------- -TotEng = -3285.1563 KinEng = 657.9236 Temp = 304.8615 -PotEng = -3943.0799 E_bond = 0.2125 E_angle = 0.4217 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3600 -E_coul = 27025.2515 E_long = -31740.3256 Press = 577.8952 -Volume = 11098.7038 ----------------- Step 440000 ----- CPU = 2401.4026 (sec) ---------------- -TotEng = -3275.9913 KinEng = 679.4551 Temp = 314.8386 -PotEng = -3955.4464 E_bond = 0.0930 E_angle = 0.2239 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1163 -E_coul = 27056.7793 E_long = -31741.6589 Press = 149.4224 -Volume = 10861.7130 ----------------- Step 445000 ----- CPU = 2429.6228 (sec) ---------------- -TotEng = -3256.1227 KinEng = 678.4560 Temp = 314.3756 -PotEng = -3934.5787 E_bond = 0.2014 E_angle = 0.2712 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6289 -E_coul = 27077.1505 E_long = -31741.8306 Press = -205.1733 -Volume = 11052.3050 ----------------- Step 450000 ----- CPU = 2457.1811 (sec) ---------------- -TotEng = -3316.2516 KinEng = 669.9983 Temp = 310.4565 -PotEng = -3986.2499 E_bond = 0.1355 E_angle = 0.3383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.6083 -E_coul = 26935.5900 E_long = -31741.9220 Press = 836.9027 -Volume = 11220.3642 ----------------- Step 455000 ----- CPU = 2484.6847 (sec) ---------------- -TotEng = -3275.4053 KinEng = 652.4070 Temp = 302.3053 -PotEng = -3927.8123 E_bond = 0.0731 E_angle = 0.2444 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8453 -E_coul = 27076.3145 E_long = -31739.2897 Press = -279.5371 -Volume = 11147.9552 ----------------- Step 460000 ----- CPU = 2512.7932 (sec) ---------------- -TotEng = -3254.0011 KinEng = 652.2493 Temp = 302.2322 -PotEng = -3906.2504 E_bond = 0.1548 E_angle = 0.2420 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1096 -E_coul = 27117.5314 E_long = -31743.2883 Press = 233.5202 -Volume = 10753.5280 ----------------- Step 465000 ----- CPU = 2540.7132 (sec) ---------------- -TotEng = -3333.8684 KinEng = 624.0063 Temp = 289.1453 -PotEng = -3957.8747 E_bond = 0.2285 E_angle = 0.2550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4699 -E_coul = 26998.6818 E_long = -31739.5099 Press = 359.1056 -Volume = 11095.6582 ----------------- Step 470000 ----- CPU = 2567.8787 (sec) ---------------- -TotEng = -3282.2662 KinEng = 652.9442 Temp = 302.5542 -PotEng = -3935.2104 E_bond = 0.0489 E_angle = 0.2830 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8804 -E_coul = 27055.1197 E_long = -31740.5425 Press = -66.0841 -Volume = 11088.5194 ----------------- Step 475000 ----- CPU = 2595.3096 (sec) ---------------- -TotEng = -3343.5231 KinEng = 625.3249 Temp = 289.7563 -PotEng = -3968.8480 E_bond = 0.2169 E_angle = 0.2911 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1363 -E_coul = 26999.9287 E_long = -31744.4211 Press = 22.6295 -Volume = 11207.3212 ----------------- Step 480000 ----- CPU = 2622.1596 (sec) ---------------- -TotEng = -3305.3895 KinEng = 634.2649 Temp = 293.8988 -PotEng = -3939.6544 E_bond = 0.0955 E_angle = 0.2574 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4612 -E_coul = 27086.7731 E_long = -31739.2416 Press = -704.7357 -Volume = 11033.8691 ----------------- Step 485000 ----- CPU = 2649.7051 (sec) ---------------- -TotEng = -3337.4157 KinEng = 614.3891 Temp = 284.6890 -PotEng = -3951.8048 E_bond = 0.1262 E_angle = 0.3185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.7951 -E_coul = 27061.1080 E_long = -31742.1526 Press = -281.0841 -Volume = 10937.7972 ----------------- Step 490000 ----- CPU = 2677.2910 (sec) ---------------- -TotEng = -3276.3264 KinEng = 653.6708 Temp = 302.8909 -PotEng = -3929.9972 E_bond = 0.1814 E_angle = 0.2409 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3011 -E_coul = 27097.3704 E_long = -31743.0911 Press = 8.9357 -Volume = 10696.6893 ----------------- Step 495000 ----- CPU = 2705.5092 (sec) ---------------- -TotEng = -3303.2274 KinEng = 630.9277 Temp = 292.3525 -PotEng = -3934.1551 E_bond = 0.0088 E_angle = 0.3092 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.4176 -E_coul = 27014.5896 E_long = -31738.4803 Press = 1432.1546 -Volume = 10624.1053 +---------------- Step 400000 ----- CPU = 4288.9711 (sec) ---------------- +TotEng = -3296.9830 KinEng = 665.3424 Temp = 308.2991 +PotEng = -3962.3253 E_bond = 0.2341 E_angle = 0.4343 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.2040 +E_coul = 27122.0009 E_long = -31790.1986 Press = -665.9940 +Volume = 10940.1162 +---------------- Step 405000 ----- CPU = 4340.3843 (sec) ---------------- +TotEng = -3253.4218 KinEng = 661.8410 Temp = 306.6767 +PotEng = -3915.2628 E_bond = 0.0695 E_angle = 0.4386 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1180 +E_coul = 27131.8839 E_long = -31789.7727 Press = 292.5868 +Volume = 10961.3148 +---------------- Step 410000 ----- CPU = 4392.2183 (sec) ---------------- +TotEng = -3298.0908 KinEng = 660.7111 Temp = 306.1531 +PotEng = -3958.8019 E_bond = 0.2378 E_angle = 0.4911 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5852 +E_coul = 27119.0882 E_long = -31787.2041 Press = -565.9698 +Volume = 10773.6700 +---------------- Step 415000 ----- CPU = 4441.4632 (sec) ---------------- +TotEng = -3282.4061 KinEng = 665.8579 Temp = 308.5380 +PotEng = -3948.2641 E_bond = 0.0114 E_angle = 0.4592 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2853 +E_coul = 27072.4717 E_long = -31786.4917 Press = -153.2014 +Volume = 11370.5265 +---------------- Step 420000 ----- CPU = 4492.7730 (sec) ---------------- +TotEng = -3314.9210 KinEng = 677.4947 Temp = 313.9302 +PotEng = -3992.4157 E_bond = 0.2474 E_angle = 0.2272 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.7738 +E_coul = 27067.5115 E_long = -31790.1756 Press = -20.6441 +Volume = 10683.4107 +---------------- Step 425000 ----- CPU = 4550.4999 (sec) ---------------- +TotEng = -3278.6716 KinEng = 660.0801 Temp = 305.8608 +PotEng = -3938.7518 E_bond = 0.0456 E_angle = 0.3832 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5633 +E_coul = 27098.5936 E_long = -31786.3374 Press = 253.1489 +Volume = 10989.8579 +---------------- Step 430000 ----- CPU = 4606.2430 (sec) ---------------- +TotEng = -3305.9437 KinEng = 640.9832 Temp = 297.0118 +PotEng = -3946.9269 E_bond = 0.0968 E_angle = 0.5961 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4373 +E_coul = 27101.9471 E_long = -31788.0041 Press = 433.1454 +Volume = 10660.7686 +---------------- Step 435000 ----- CPU = 4661.7336 (sec) ---------------- +TotEng = -3296.0345 KinEng = 682.1294 Temp = 316.0777 +PotEng = -3978.1639 E_bond = 0.3959 E_angle = 0.3180 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2633 +E_coul = 27045.1001 E_long = -31789.2411 Press = 146.9556 +Volume = 10932.6231 +---------------- Step 440000 ----- CPU = 4718.3008 (sec) ---------------- +TotEng = -3315.2119 KinEng = 652.2729 Temp = 302.2431 +PotEng = -3967.4848 E_bond = 0.3564 E_angle = 0.4763 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9869 +E_coul = 27054.9008 E_long = -31788.2052 Press = 475.8307 +Volume = 10907.7228 +---------------- Step 445000 ----- CPU = 4775.2840 (sec) ---------------- +TotEng = -3323.1163 KinEng = 655.9606 Temp = 303.9519 +PotEng = -3979.0769 E_bond = 0.1928 E_angle = 0.2673 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1177 +E_coul = 27035.8472 E_long = -31786.5019 Press = 199.2080 +Volume = 10972.8342 +---------------- Step 450000 ----- CPU = 4829.6937 (sec) ---------------- +TotEng = -3368.5341 KinEng = 601.2874 Temp = 278.6180 +PotEng = -3969.8215 E_bond = 0.3054 E_angle = 0.4968 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7067 +E_coul = 27094.8589 E_long = -31789.1894 Press = -476.6624 +Volume = 10952.8004 +---------------- Step 455000 ----- CPU = 4885.2442 (sec) ---------------- +TotEng = -3291.5793 KinEng = 645.6214 Temp = 299.1611 +PotEng = -3937.2007 E_bond = 0.0925 E_angle = 0.8376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.3617 +E_coul = 27183.5003 E_long = -31788.9928 Press = -1492.8469 +Volume = 11051.9266 +---------------- Step 460000 ----- CPU = 4940.3974 (sec) ---------------- +TotEng = -3269.8092 KinEng = 643.4471 Temp = 298.1535 +PotEng = -3913.2563 E_bond = 0.3548 E_angle = 0.5455 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4526 +E_coul = 27144.8144 E_long = -31787.4235 Press = -341.3280 +Volume = 11067.6702 +---------------- Step 465000 ----- CPU = 4994.6893 (sec) ---------------- +TotEng = -3255.9737 KinEng = 672.9661 Temp = 311.8318 +PotEng = -3928.9398 E_bond = 0.1997 E_angle = 0.2730 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0213 +E_coul = 27151.6517 E_long = -31788.0855 Press = -669.5414 +Volume = 11261.1317 +---------------- Step 470000 ----- CPU = 5049.4244 (sec) ---------------- +TotEng = -3295.7977 KinEng = 656.4657 Temp = 304.1860 +PotEng = -3952.2634 E_bond = 0.0506 E_angle = 0.5101 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6337 +E_coul = 27119.8219 E_long = -31789.2797 Press = -581.5068 +Volume = 11129.9789 +---------------- Step 475000 ----- CPU = 5105.9620 (sec) ---------------- +TotEng = -3276.7759 KinEng = 652.9361 Temp = 302.5504 +PotEng = -3929.7120 E_bond = 0.2374 E_angle = 0.2581 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8641 +E_coul = 27120.9754 E_long = -31789.0470 Press = 161.8489 +Volume = 10917.1704 +---------------- Step 480000 ----- CPU = 5162.3882 (sec) ---------------- +TotEng = -3341.1039 KinEng = 648.2053 Temp = 300.3584 +PotEng = -3989.3092 E_bond = 0.2581 E_angle = 0.4865 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2015 +E_coul = 27064.4831 E_long = -31788.7384 Press = -460.3663 +Volume = 10951.6333 +---------------- Step 485000 ----- CPU = 5218.2743 (sec) ---------------- +TotEng = -3265.3064 KinEng = 658.3362 Temp = 305.0527 +PotEng = -3923.6427 E_bond = 0.4541 E_angle = 0.4484 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1866 +E_coul = 27148.0798 E_long = -31788.8116 Press = -325.8539 +Volume = 10931.2128 +---------------- Step 490000 ----- CPU = 5274.5983 (sec) ---------------- +TotEng = -3249.4651 KinEng = 649.2455 Temp = 300.8403 +PotEng = -3898.7106 E_bond = 0.1746 E_angle = 0.5621 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6277 +E_coul = 27179.0126 E_long = -31788.0876 Press = -335.0034 +Volume = 10974.6130 +---------------- Step 495000 ----- CPU = 5331.7369 (sec) ---------------- +TotEng = -3232.2491 KinEng = 669.6467 Temp = 310.2936 +PotEng = -3901.8958 E_bond = 0.1063 E_angle = 0.5417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.1483 +E_coul = 27198.5979 E_long = -31785.2901 Press = -621.8620 +Volume = 10868.1135 adapt lambda = 0.25 q1 = -0.06 q2 = 0.015 ----------------- Step 500000 ----- CPU = 2733.9663 (sec) ---------------- -TotEng = -3302.3359 KinEng = 609.8652 Temp = 282.5927 -PotEng = -3912.2011 E_bond = 0.0834 E_angle = 0.3288 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9077 -E_coul = 27097.6372 E_long = -31741.1582 Press = 185.0150 -Volume = 10840.8965 ----------------- Step 505000 ----- CPU = 2760.1219 (sec) ---------------- -TotEng = -3326.5196 KinEng = 643.4213 Temp = 298.1416 -PotEng = -3969.9409 E_bond = 0.2049 E_angle = 0.3368 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2512 -E_coul = 27011.6575 E_long = -31740.3912 Press = 80.7566 -Volume = 10914.4811 ----------------- Step 510000 ----- CPU = 2786.2778 (sec) ---------------- -TotEng = -3354.9712 KinEng = 639.5902 Temp = 296.3664 -PotEng = -3994.5614 E_bond = 0.0503 E_angle = 0.4010 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6296 -E_coul = 26968.4079 E_long = -31740.0503 Press = 435.6683 -Volume = 10808.9745 ----------------- Step 515000 ----- CPU = 2812.1833 (sec) ---------------- -TotEng = -3263.8527 KinEng = 649.2647 Temp = 300.8492 -PotEng = -3913.1174 E_bond = 0.0633 E_angle = 0.2439 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.8767 -E_coul = 27047.3888 E_long = -31739.6902 Press = 1071.9563 -Volume = 10914.7399 ----------------- Step 520000 ----- CPU = 2838.4814 (sec) ---------------- -TotEng = -3281.3676 KinEng = 672.9184 Temp = 311.8096 -PotEng = -3954.2860 E_bond = 0.1588 E_angle = 0.3336 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3171 -E_coul = 27058.4381 E_long = -31739.5335 Press = -214.7297 -Volume = 11024.5882 ----------------- Step 525000 ----- CPU = 2866.1842 (sec) ---------------- -TotEng = -3287.2352 KinEng = 644.9934 Temp = 298.8700 -PotEng = -3932.2286 E_bond = 0.1283 E_angle = 0.3941 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0770 -E_coul = 27105.8617 E_long = -31738.6898 Press = -579.9692 -Volume = 10889.7399 ----------------- Step 530000 ----- CPU = 2893.7394 (sec) ---------------- -TotEng = -3270.9396 KinEng = 666.6610 Temp = 308.9102 -PotEng = -3937.6006 E_bond = 0.2370 E_angle = 0.2332 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.1296 -E_coul = 27037.3319 E_long = -31740.5323 Press = 495.5979 -Volume = 10892.2231 ----------------- Step 535000 ----- CPU = 2921.8007 (sec) ---------------- -TotEng = -3315.5879 KinEng = 656.1728 Temp = 304.0503 -PotEng = -3971.7607 E_bond = 0.1777 E_angle = 0.4401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0986 -E_coul = 27045.5709 E_long = -31739.0480 Press = -802.2437 -Volume = 11052.0047 ----------------- Step 540000 ----- CPU = 2950.2435 (sec) ---------------- -TotEng = -3285.2735 KinEng = 654.6985 Temp = 303.3671 -PotEng = -3939.9720 E_bond = 0.0363 E_angle = 0.6274 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.2023 -E_coul = 27112.0685 E_long = -31740.9065 Press = -1042.6971 -Volume = 10902.6024 ----------------- Step 545000 ----- CPU = 2977.7864 (sec) ---------------- -TotEng = -3226.8514 KinEng = 662.4631 Temp = 306.9650 -PotEng = -3889.3145 E_bond = 0.1335 E_angle = 0.7144 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0018 -E_coul = 27126.5782 E_long = -31738.7425 Press = -11.3808 -Volume = 11088.2367 ----------------- Step 550000 ----- CPU = 3005.3392 (sec) ---------------- -TotEng = -3318.9163 KinEng = 613.4377 Temp = 284.2481 -PotEng = -3932.3540 E_bond = 0.1241 E_angle = 0.6778 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.2214 -E_coul = 27061.0445 E_long = -31739.4217 Press = -516.8423 -Volume = 11330.3045 ----------------- Step 555000 ----- CPU = 3033.4312 (sec) ---------------- -TotEng = -3268.6288 KinEng = 664.6707 Temp = 307.9879 -PotEng = -3933.2995 E_bond = 0.2800 E_angle = 0.5748 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4703 -E_coul = 27047.9630 E_long = -31741.5877 Press = 416.2797 -Volume = 11023.0175 ----------------- Step 560000 ----- CPU = 3061.3101 (sec) ---------------- -TotEng = -3322.1510 KinEng = 649.2623 Temp = 300.8481 -PotEng = -3971.4133 E_bond = 0.1055 E_angle = 0.5719 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8851 -E_coul = 27011.9532 E_long = -31741.9291 Press = 696.5729 -Volume = 10674.5410 ----------------- Step 565000 ----- CPU = 3088.9424 (sec) ---------------- -TotEng = -3260.4692 KinEng = 669.7718 Temp = 310.3516 -PotEng = -3930.2410 E_bond = 0.2476 E_angle = 0.4893 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.4816 -E_coul = 27074.4565 E_long = -31739.9160 Press = -342.8962 -Volume = 11160.7384 ----------------- Step 570000 ----- CPU = 3116.8344 (sec) ---------------- -TotEng = -3328.0966 KinEng = 639.1945 Temp = 296.1830 -PotEng = -3967.2911 E_bond = 0.1370 E_angle = 0.4432 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2929 -E_coul = 27012.8753 E_long = -31739.0395 Press = -118.8868 -Volume = 11152.7056 ----------------- Step 575000 ----- CPU = 3144.3301 (sec) ---------------- -TotEng = -3276.7382 KinEng = 632.8817 Temp = 293.2579 -PotEng = -3909.6199 E_bond = 0.2013 E_angle = 0.3199 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9597 -E_coul = 27070.6658 E_long = -31742.7666 Press = 383.8920 -Volume = 11162.5240 ----------------- Step 580000 ----- CPU = 3171.8983 (sec) ---------------- -TotEng = -3298.3062 KinEng = 639.3281 Temp = 296.2449 -PotEng = -3937.6343 E_bond = 0.0149 E_angle = 0.5053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5029 -E_coul = 27061.6851 E_long = -31739.3426 Press = 119.3006 -Volume = 10786.3082 ----------------- Step 585000 ----- CPU = 3199.0187 (sec) ---------------- -TotEng = -3294.9602 KinEng = 657.8008 Temp = 304.8046 -PotEng = -3952.7610 E_bond = 0.2194 E_angle = 0.5621 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.3759 -E_coul = 26979.9607 E_long = -31741.8790 Press = 1078.1189 -Volume = 11071.4995 ----------------- Step 590000 ----- CPU = 3227.2804 (sec) ---------------- -TotEng = -3248.3663 KinEng = 670.6099 Temp = 310.7399 -PotEng = -3918.9762 E_bond = 0.1866 E_angle = 0.3838 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.3495 -E_coul = 27051.1548 E_long = -31740.0510 Press = 608.4704 -Volume = 11055.4618 ----------------- Step 595000 ----- CPU = 3254.4729 (sec) ---------------- -TotEng = -3312.2211 KinEng = 638.5778 Temp = 295.8973 -PotEng = -3950.7989 E_bond = 0.1505 E_angle = 0.4945 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8674 -E_coul = 27026.6521 E_long = -31740.9634 Press = 424.9132 -Volume = 10887.2204 +---------------- Step 500000 ----- CPU = 5386.8453 (sec) ---------------- +TotEng = -3258.0151 KinEng = 659.2074 Temp = 305.4564 +PotEng = -3917.2226 E_bond = 0.0489 E_angle = 0.8376 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.2829 +E_coul = 27078.4512 E_long = -31785.8432 Press = 879.3199 +Volume = 11211.3347 +---------------- Step 505000 ----- CPU = 5440.0338 (sec) ---------------- +TotEng = -3243.6661 KinEng = 688.8208 Temp = 319.1783 +PotEng = -3932.4869 E_bond = 0.2222 E_angle = 0.6308 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7960 +E_coul = 27083.0248 E_long = -31784.1606 Press = 664.4057 +Volume = 10875.6405 +---------------- Step 510000 ----- CPU = 5494.1081 (sec) ---------------- +TotEng = -3310.8630 KinEng = 658.2725 Temp = 305.0232 +PotEng = -3969.1355 E_bond = 0.2153 E_angle = 0.5812 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.4383 +E_coul = 27055.9149 E_long = -31788.2851 Press = 598.3659 +Volume = 10735.8478 +---------------- Step 515000 ----- CPU = 5545.7899 (sec) ---------------- +TotEng = -3265.1798 KinEng = 648.7202 Temp = 300.5969 +PotEng = -3913.9000 E_bond = 0.1701 E_angle = 0.4915 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4662 +E_coul = 27122.0460 E_long = -31784.0737 Press = 422.8894 +Volume = 11012.2632 +---------------- Step 520000 ----- CPU = 5597.2979 (sec) ---------------- +TotEng = -3233.6766 KinEng = 644.5090 Temp = 298.6456 +PotEng = -3878.1856 E_bond = 0.1668 E_angle = 0.4534 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7847 +E_coul = 27177.5231 E_long = -31787.1136 Press = 325.5350 +Volume = 10920.4856 +---------------- Step 525000 ----- CPU = 5653.0322 (sec) ---------------- +TotEng = -3334.4227 KinEng = 636.5251 Temp = 294.9461 +PotEng = -3970.9479 E_bond = 0.3991 E_angle = 0.4677 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 812.9540 +E_coul = 27005.3904 E_long = -31790.1591 Press = 1523.7847 +Volume = 10656.3105 +---------------- Step 530000 ----- CPU = 5708.0891 (sec) ---------------- +TotEng = -3316.9168 KinEng = 646.7610 Temp = 299.6891 +PotEng = -3963.6778 E_bond = 0.1018 E_angle = 0.5484 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2333 +E_coul = 27133.7950 E_long = -31788.3564 Press = -1015.6194 +Volume = 10818.4326 +---------------- Step 535000 ----- CPU = 5762.8540 (sec) ---------------- +TotEng = -3302.8352 KinEng = 643.8918 Temp = 298.3596 +PotEng = -3946.7270 E_bond = 0.2817 E_angle = 0.5750 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9677 +E_coul = 27069.5635 E_long = -31789.1148 Press = 739.9180 +Volume = 10827.4375 +---------------- Step 540000 ----- CPU = 5819.3589 (sec) ---------------- +TotEng = -3248.6453 KinEng = 659.9977 Temp = 305.8226 +PotEng = -3908.6431 E_bond = 0.2640 E_angle = 0.5055 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.3887 +E_coul = 27209.8037 E_long = -31787.6049 Press = -1537.7697 +Volume = 11164.0314 +---------------- Step 545000 ----- CPU = 5875.5886 (sec) ---------------- +TotEng = -3364.6911 KinEng = 631.3129 Temp = 292.5309 +PotEng = -3996.0040 E_bond = 0.1083 E_angle = 0.2234 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.4244 +E_coul = 26987.3424 E_long = -31789.1027 Press = 913.5384 +Volume = 10792.6130 +---------------- Step 550000 ----- CPU = 5930.2824 (sec) ---------------- +TotEng = -3293.6327 KinEng = 657.7901 Temp = 304.7996 +PotEng = -3951.4228 E_bond = 0.2471 E_angle = 0.3785 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0406 +E_coul = 27063.7598 E_long = -31783.8488 Press = 190.1362 +Volume = 11161.4890 +---------------- Step 555000 ----- CPU = 5985.0257 (sec) ---------------- +TotEng = -3270.2332 KinEng = 656.0936 Temp = 304.0135 +PotEng = -3926.3267 E_bond = 0.2274 E_angle = 0.3602 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7356 +E_coul = 27100.2933 E_long = -31788.9432 Press = 313.4968 +Volume = 11030.8429 +---------------- Step 560000 ----- CPU = 6040.8728 (sec) ---------------- +TotEng = -3364.9038 KinEng = 644.3982 Temp = 298.5942 +PotEng = -4009.3020 E_bond = 0.0572 E_angle = 0.8614 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.5185 +E_coul = 26944.2422 E_long = -31787.9814 Press = 1595.8722 +Volume = 10783.8895 +---------------- Step 565000 ----- CPU = 6093.3185 (sec) ---------------- +TotEng = -3323.4281 KinEng = 643.3838 Temp = 298.1242 +PotEng = -3966.8118 E_bond = 0.2102 E_angle = 0.7819 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.1705 +E_coul = 27158.6093 E_long = -31790.5838 Press = -1350.9015 +Volume = 10807.5147 +---------------- Step 570000 ----- CPU = 6147.4520 (sec) ---------------- +TotEng = -3371.2747 KinEng = 614.5109 Temp = 284.7454 +PotEng = -3985.7856 E_bond = 0.1716 E_angle = 0.7487 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.3389 +E_coul = 27028.7468 E_long = -31789.7916 Press = 766.8715 +Volume = 10713.5130 +---------------- Step 575000 ----- CPU = 6204.6992 (sec) ---------------- +TotEng = -3333.4509 KinEng = 648.2571 Temp = 300.3823 +PotEng = -3981.7080 E_bond = 0.1457 E_angle = 0.6219 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.0248 +E_coul = 26998.0795 E_long = -31785.5800 Press = 1360.1160 +Volume = 10645.9430 +---------------- Step 580000 ----- CPU = 6260.4903 (sec) ---------------- +TotEng = -3298.2488 KinEng = 658.1206 Temp = 304.9528 +PotEng = -3956.3695 E_bond = 0.2182 E_angle = 0.6839 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7412 +E_coul = 27066.9171 E_long = -31787.9299 Press = 636.6410 +Volume = 10585.8390 +---------------- Step 585000 ----- CPU = 6317.1547 (sec) ---------------- +TotEng = -3307.3485 KinEng = 687.0069 Temp = 318.3378 +PotEng = -3994.3554 E_bond = 0.1118 E_angle = 0.8199 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9771 +E_coul = 27037.9642 E_long = -31788.2285 Press = -129.2235 +Volume = 10966.2310 +---------------- Step 590000 ----- CPU = 6372.1163 (sec) ---------------- +TotEng = -3290.8429 KinEng = 638.3294 Temp = 295.7821 +PotEng = -3929.1722 E_bond = 0.2528 E_angle = 0.7350 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7699 +E_coul = 27136.8783 E_long = -31787.8083 Press = -417.5810 +Volume = 11105.3980 +---------------- Step 595000 ----- CPU = 6427.1032 (sec) ---------------- +TotEng = -3253.7778 KinEng = 665.2627 Temp = 308.2622 +PotEng = -3919.0405 E_bond = 0.0951 E_angle = 0.8441 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6244 +E_coul = 27134.3911 E_long = -31788.9952 Press = 550.6310 +Volume = 10814.2201 adapt lambda = 0.3 q1 = -0.072 q2 = 0.018 ----------------- Step 600000 ----- CPU = 3281.7200 (sec) ---------------- -TotEng = -3249.2395 KinEng = 671.9952 Temp = 311.3819 -PotEng = -3921.2347 E_bond = 0.2067 E_angle = 0.4756 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3756 -E_coul = 27105.0127 E_long = -31741.3052 Press = -349.0570 -Volume = 11001.2197 ----------------- Step 605000 ----- CPU = 3307.7272 (sec) ---------------- -TotEng = -3280.2940 KinEng = 642.6364 Temp = 297.7779 -PotEng = -3922.9305 E_bond = 0.1436 E_angle = 0.4887 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8387 -E_coul = 27077.4987 E_long = -31736.9001 Press = -24.7097 -Volume = 10910.2300 ----------------- Step 610000 ----- CPU = 3334.4701 (sec) ---------------- -TotEng = -3266.0644 KinEng = 656.4646 Temp = 304.1854 -PotEng = -3922.5290 E_bond = 0.2835 E_angle = 0.4045 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4689 -E_coul = 27074.4154 E_long = -31737.1013 Press = 225.8581 -Volume = 10922.5989 ----------------- Step 615000 ----- CPU = 3360.5583 (sec) ---------------- -TotEng = -3340.4583 KinEng = 630.4675 Temp = 292.1392 -PotEng = -3970.9258 E_bond = 0.2939 E_angle = 0.4401 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1185 -E_coul = 27004.0540 E_long = -31742.8323 Press = 314.6023 -Volume = 10792.2928 ----------------- Step 620000 ----- CPU = 3386.4889 (sec) ---------------- -TotEng = -3348.3308 KinEng = 637.5839 Temp = 295.4367 -PotEng = -3985.9147 E_bond = 0.1452 E_angle = 0.3740 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1669 -E_coul = 27038.4069 E_long = -31743.0076 Press = -165.5137 -Volume = 10706.4732 ----------------- Step 625000 ----- CPU = 3413.8562 (sec) ---------------- -TotEng = -3247.7287 KinEng = 655.3651 Temp = 303.6760 -PotEng = -3903.0938 E_bond = 0.1469 E_angle = 0.2210 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1698 -E_coul = 27079.8314 E_long = -31740.4630 Press = 580.8358 -Volume = 11034.1533 ----------------- Step 630000 ----- CPU = 3441.4492 (sec) ---------------- -TotEng = -3293.9487 KinEng = 672.4288 Temp = 311.5828 -PotEng = -3966.3775 E_bond = 0.4280 E_angle = 0.3646 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.1671 -E_coul = 27089.7904 E_long = -31741.1277 Press = -1091.5064 -Volume = 10809.5556 ----------------- Step 635000 ----- CPU = 3468.9076 (sec) ---------------- -TotEng = -3313.4898 KinEng = 645.0388 Temp = 298.8911 -PotEng = -3958.5286 E_bond = 0.1279 E_angle = 0.3813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3884 -E_coul = 27036.7635 E_long = -31741.1898 Press = 31.2861 -Volume = 10911.0525 ----------------- Step 640000 ----- CPU = 3496.9337 (sec) ---------------- -TotEng = -3278.1536 KinEng = 647.0402 Temp = 299.8185 -PotEng = -3925.1938 E_bond = 0.2117 E_angle = 0.4393 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4737 -E_coul = 27061.7888 E_long = -31741.1073 Press = 343.7501 -Volume = 10932.8124 ----------------- Step 645000 ----- CPU = 3524.4680 (sec) ---------------- -TotEng = -3361.4993 KinEng = 644.3978 Temp = 298.5941 -PotEng = -4005.8971 E_bond = 0.0079 E_angle = 0.3598 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.6783 -E_coul = 26931.2880 E_long = -31744.2311 Press = 1053.4593 -Volume = 10865.1515 ----------------- Step 650000 ----- CPU = 3551.5884 (sec) ---------------- -TotEng = -3283.6188 KinEng = 674.7326 Temp = 312.6503 -PotEng = -3958.3514 E_bond = 0.2257 E_angle = 0.8053 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8413 -E_coul = 27060.2325 E_long = -31741.4562 Press = -697.0970 -Volume = 11107.2993 ----------------- Step 655000 ----- CPU = 3579.1421 (sec) ---------------- -TotEng = -3316.5139 KinEng = 655.5287 Temp = 303.7518 -PotEng = -3972.0426 E_bond = 0.2129 E_angle = 0.6103 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8925 -E_coul = 27040.9360 E_long = -31741.6943 Press = -492.0149 -Volume = 11043.6474 ----------------- Step 660000 ----- CPU = 3606.8773 (sec) ---------------- -TotEng = -3292.1566 KinEng = 659.9022 Temp = 305.7783 -PotEng = -3952.0588 E_bond = 0.1487 E_angle = 0.5750 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.5324 -E_coul = 27071.8792 E_long = -31740.1941 Press = -581.1211 -Volume = 11003.9299 ----------------- Step 665000 ----- CPU = 3634.8881 (sec) ---------------- -TotEng = -3315.9105 KinEng = 677.3543 Temp = 313.8651 -PotEng = -3993.2648 E_bond = 0.1038 E_angle = 0.5627 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8832 -E_coul = 26972.6092 E_long = -31740.4236 Press = 444.7881 -Volume = 10902.4248 ----------------- Step 670000 ----- CPU = 3663.1199 (sec) ---------------- -TotEng = -3324.4325 KinEng = 639.6995 Temp = 296.4170 -PotEng = -3964.1320 E_bond = 0.2510 E_angle = 0.9557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6892 -E_coul = 27046.6516 E_long = -31741.6794 Press = -681.2624 -Volume = 11085.7159 ----------------- Step 675000 ----- CPU = 3690.5530 (sec) ---------------- -TotEng = -3357.6581 KinEng = 625.8320 Temp = 289.9913 -PotEng = -3983.4901 E_bond = 0.1613 E_angle = 0.2855 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1425 -E_coul = 27005.8905 E_long = -31738.9698 Press = -577.6325 -Volume = 11165.3078 ----------------- Step 680000 ----- CPU = 3718.2848 (sec) ---------------- -TotEng = -3364.6152 KinEng = 631.6617 Temp = 292.6926 -PotEng = -3996.2770 E_bond = 0.0266 E_angle = 0.4878 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7767 -E_coul = 26990.3070 E_long = -31738.8750 Press = -277.9289 -Volume = 11031.2721 ----------------- Step 685000 ----- CPU = 3745.6669 (sec) ---------------- -TotEng = -3348.5149 KinEng = 638.2363 Temp = 295.7390 -PotEng = -3986.7511 E_bond = 0.1018 E_angle = 0.9361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1333 -E_coul = 27028.8488 E_long = -31740.7711 Press = -871.2208 -Volume = 11008.6192 ----------------- Step 690000 ----- CPU = 3773.2032 (sec) ---------------- -TotEng = -3341.8731 KinEng = 614.7573 Temp = 284.8596 -PotEng = -3956.6304 E_bond = 0.1031 E_angle = 0.9169 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6494 -E_coul = 27015.3300 E_long = -31739.6298 Press = 544.5061 -Volume = 10867.8735 ----------------- Step 695000 ----- CPU = 3800.8303 (sec) ---------------- -TotEng = -3279.0958 KinEng = 635.9007 Temp = 294.6568 -PotEng = -3914.9965 E_bond = 0.7932 E_angle = 0.4661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.7954 -E_coul = 27116.9129 E_long = -31736.9642 Press = -693.2302 -Volume = 10950.1796 +---------------- Step 600000 ----- CPU = 6485.0727 (sec) ---------------- +TotEng = -3312.5902 KinEng = 642.6413 Temp = 297.7801 +PotEng = -3955.2315 E_bond = 0.1468 E_angle = 0.5512 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.3702 +E_coul = 27077.6059 E_long = -31789.9057 Press = 578.6087 +Volume = 10691.7811 +---------------- Step 605000 ----- CPU = 6538.0633 (sec) ---------------- +TotEng = -3256.2626 KinEng = 656.2006 Temp = 304.0631 +PotEng = -3912.4632 E_bond = 0.0802 E_angle = 0.7888 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6261 +E_coul = 27130.8257 E_long = -31787.7840 Press = 464.3705 +Volume = 10870.1168 +---------------- Step 610000 ----- CPU = 6589.3915 (sec) ---------------- +TotEng = -3334.3628 KinEng = 638.7679 Temp = 295.9853 +PotEng = -3973.1307 E_bond = 0.1425 E_angle = 0.8561 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7254 +E_coul = 27030.8811 E_long = -31787.7358 Press = 854.9399 +Volume = 10845.7149 +---------------- Step 615000 ----- CPU = 6640.0166 (sec) ---------------- +TotEng = -3336.3545 KinEng = 644.1975 Temp = 298.5012 +PotEng = -3980.5519 E_bond = 0.1820 E_angle = 1.3358 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.5984 +E_coul = 27018.0799 E_long = -31789.7481 Press = 573.4123 +Volume = 10914.7569 +---------------- Step 620000 ----- CPU = 6691.6755 (sec) ---------------- +TotEng = -3360.5037 KinEng = 633.2530 Temp = 293.4299 +PotEng = -3993.7567 E_bond = 0.1685 E_angle = 0.7203 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1814 +E_coul = 27032.2732 E_long = -31791.1001 Press = 396.2593 +Volume = 10791.9488 +---------------- Step 625000 ----- CPU = 6747.5884 (sec) ---------------- +TotEng = -3255.7498 KinEng = 626.9309 Temp = 290.5004 +PotEng = -3882.6807 E_bond = 0.1258 E_angle = 0.8427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9868 +E_coul = 27170.9558 E_long = -31786.5919 Press = 316.0485 +Volume = 11087.7923 +---------------- Step 630000 ----- CPU = 6803.3558 (sec) ---------------- +TotEng = -3263.9094 KinEng = 639.6385 Temp = 296.3888 +PotEng = -3903.5479 E_bond = 0.1016 E_angle = 1.0630 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.3997 +E_coul = 27173.3170 E_long = -31784.4292 Press = -515.4023 +Volume = 10967.1216 +---------------- Step 635000 ----- CPU = 6858.6614 (sec) ---------------- +TotEng = -3282.1650 KinEng = 648.7653 Temp = 300.6178 +PotEng = -3930.9303 E_bond = 0.2893 E_angle = 0.6347 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5872 +E_coul = 27103.6105 E_long = -31784.0520 Press = 118.8197 +Volume = 10985.7215 +---------------- Step 640000 ----- CPU = 6914.7564 (sec) ---------------- +TotEng = -3274.2724 KinEng = 652.9556 Temp = 302.5595 +PotEng = -3927.2280 E_bond = 0.1297 E_angle = 0.6619 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7617 +E_coul = 27112.4668 E_long = -31789.2481 Press = 268.2855 +Volume = 10921.0010 +---------------- Step 645000 ----- CPU = 6972.1109 (sec) ---------------- +TotEng = -3230.0984 KinEng = 659.6551 Temp = 305.6638 +PotEng = -3889.7534 E_bond = 0.1908 E_angle = 0.7994 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9092 +E_coul = 27190.2788 E_long = -31785.9317 Press = -516.7425 +Volume = 11086.1122 +---------------- Step 650000 ----- CPU = 7027.5844 (sec) ---------------- +TotEng = -3238.9919 KinEng = 662.2792 Temp = 306.8798 +PotEng = -3901.2711 E_bond = 0.0882 E_angle = 0.7278 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0127 +E_coul = 27175.4144 E_long = -31785.5142 Press = -207.9395 +Volume = 10781.6145 +---------------- Step 655000 ----- CPU = 7083.6419 (sec) ---------------- +TotEng = -3274.9027 KinEng = 637.6661 Temp = 295.4748 +PotEng = -3912.5688 E_bond = 0.1644 E_angle = 0.5176 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1404 +E_coul = 27120.0518 E_long = -31789.4430 Press = 831.4166 +Volume = 10846.3104 +---------------- Step 660000 ----- CPU = 7138.8375 (sec) ---------------- +TotEng = -3298.2850 KinEng = 641.7470 Temp = 297.3658 +PotEng = -3940.0320 E_bond = 0.1616 E_angle = 0.3926 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9572 +E_coul = 27028.8222 E_long = -31788.3656 Press = 1806.7328 +Volume = 10783.4843 +---------------- Step 665000 ----- CPU = 7193.9505 (sec) ---------------- +TotEng = -3354.1884 KinEng = 649.3721 Temp = 300.8990 +PotEng = -4003.5605 E_bond = 0.0815 E_angle = 0.7585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7359 +E_coul = 26985.6009 E_long = -31786.7372 Press = 776.4425 +Volume = 10926.9134 +---------------- Step 670000 ----- CPU = 7246.1816 (sec) ---------------- +TotEng = -3296.1787 KinEng = 640.7396 Temp = 296.8990 +PotEng = -3936.9183 E_bond = 0.1113 E_angle = 1.2198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.1708 +E_coul = 27145.7941 E_long = -31789.2143 Press = -525.2590 +Volume = 10960.0221 +---------------- Step 675000 ----- CPU = 7296.1303 (sec) ---------------- +TotEng = -3285.7964 KinEng = 651.7352 Temp = 301.9940 +PotEng = -3937.5316 E_bond = 0.5046 E_angle = 0.7384 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2954 +E_coul = 27133.4894 E_long = -31787.5594 Press = -173.9906 +Volume = 10971.2016 +---------------- Step 680000 ----- CPU = 7348.3385 (sec) ---------------- +TotEng = -3308.1470 KinEng = 660.0604 Temp = 305.8516 +PotEng = -3968.2075 E_bond = 0.0630 E_angle = 0.3163 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 829.6179 +E_coul = 26988.5720 E_long = -31786.7767 Press = 1713.0772 +Volume = 10878.7019 +---------------- Step 685000 ----- CPU = 7402.8254 (sec) ---------------- +TotEng = -3294.9893 KinEng = 666.4552 Temp = 308.8148 +PotEng = -3961.4446 E_bond = 0.1258 E_angle = 0.7508 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9787 +E_coul = 27058.5718 E_long = -31787.8716 Press = 217.4679 +Volume = 10945.3597 +---------------- Step 690000 ----- CPU = 7458.3085 (sec) ---------------- +TotEng = -3366.2558 KinEng = 595.3470 Temp = 275.8655 +PotEng = -3961.6029 E_bond = 0.2823 E_angle = 0.6159 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9870 +E_coul = 27026.9054 E_long = -31787.3934 Press = 954.9495 +Volume = 10823.8955 +---------------- Step 695000 ----- CPU = 7513.3132 (sec) ---------------- +TotEng = -3387.7535 KinEng = 649.7924 Temp = 301.0938 +PotEng = -4037.5459 E_bond = 0.6124 E_angle = 0.3745 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.0854 +E_coul = 26971.5725 E_long = -31791.1906 Press = -188.5178 +Volume = 11004.7668 adapt lambda = 0.35 q1 = -0.084 q2 = 0.021 ----------------- Step 700000 ----- CPU = 3828.6275 (sec) ---------------- -TotEng = -3254.6256 KinEng = 668.2978 Temp = 309.6686 -PotEng = -3922.9234 E_bond = 0.2345 E_angle = 1.0135 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2890 -E_coul = 27103.8971 E_long = -31741.3575 Press = -632.9749 -Volume = 11184.8590 ----------------- Step 705000 ----- CPU = 3854.5761 (sec) ---------------- -TotEng = -3282.0044 KinEng = 658.5982 Temp = 305.1741 -PotEng = -3940.6026 E_bond = 0.0569 E_angle = 0.7481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6578 -E_coul = 27078.7929 E_long = -31741.8582 Press = -182.7841 -Volume = 10963.4892 ----------------- Step 710000 ----- CPU = 3880.7820 (sec) ---------------- -TotEng = -3325.2731 KinEng = 649.1653 Temp = 300.8032 -PotEng = -3974.4384 E_bond = 0.1374 E_angle = 0.5284 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0459 -E_coul = 27055.8553 E_long = -31741.0054 Press = -1359.1013 -Volume = 11371.8438 ----------------- Step 715000 ----- CPU = 3906.5521 (sec) ---------------- -TotEng = -3288.5217 KinEng = 636.9549 Temp = 295.1452 -PotEng = -3925.4766 E_bond = 0.4335 E_angle = 0.6991 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0278 -E_coul = 27073.0037 E_long = -31740.6406 Press = 167.9968 -Volume = 11065.7749 ----------------- Step 720000 ----- CPU = 3933.3134 (sec) ---------------- -TotEng = -3273.8844 KinEng = 620.5368 Temp = 287.5376 -PotEng = -3894.4213 E_bond = 0.1645 E_angle = 0.6186 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.7891 -E_coul = 27155.5548 E_long = -31742.5483 Press = -390.2490 -Volume = 10948.7648 ----------------- Step 725000 ----- CPU = 3961.0548 (sec) ---------------- -TotEng = -3343.0241 KinEng = 643.6327 Temp = 298.2395 -PotEng = -3986.6568 E_bond = 0.2494 E_angle = 0.4745 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8214 -E_coul = 26982.9197 E_long = -31738.1219 Press = 118.8831 -Volume = 10957.1827 ----------------- Step 730000 ----- CPU = 3988.6535 (sec) ---------------- -TotEng = -3321.4400 KinEng = 648.6319 Temp = 300.5560 -PotEng = -3970.0719 E_bond = 0.2101 E_angle = 0.4767 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.4587 -E_coul = 27070.3008 E_long = -31741.5183 Press = -781.4056 -Volume = 10914.1696 ----------------- Step 735000 ----- CPU = 4016.0049 (sec) ---------------- -TotEng = -3305.5514 KinEng = 651.5832 Temp = 301.9236 -PotEng = -3957.1346 E_bond = 0.1128 E_angle = 0.8400 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7278 -E_coul = 26995.7407 E_long = -31741.5558 Press = 734.3209 -Volume = 11021.6955 ----------------- Step 740000 ----- CPU = 4043.8550 (sec) ---------------- -TotEng = -3294.0792 KinEng = 634.8265 Temp = 294.1590 -PotEng = -3928.9058 E_bond = 0.1203 E_angle = 0.4170 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4648 -E_coul = 27100.3080 E_long = -31739.2158 Press = -682.8374 -Volume = 11124.4109 ----------------- Step 745000 ----- CPU = 4071.5995 (sec) ---------------- -TotEng = -3345.7181 KinEng = 631.9611 Temp = 292.8313 -PotEng = -3977.6793 E_bond = 0.2582 E_angle = 0.4183 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6989 -E_coul = 27046.1988 E_long = -31743.2535 Press = -935.5322 -Volume = 11103.3861 ----------------- Step 750000 ----- CPU = 4099.0378 (sec) ---------------- -TotEng = -3300.0624 KinEng = 645.9597 Temp = 299.3178 -PotEng = -3946.0220 E_bond = 0.1103 E_angle = 0.9901 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.0242 -E_coul = 27142.2460 E_long = -31739.3926 Press = -1742.4544 -Volume = 10934.3898 ----------------- Step 755000 ----- CPU = 4126.4265 (sec) ---------------- -TotEng = -3282.6041 KinEng = 642.1315 Temp = 297.5439 -PotEng = -3924.7356 E_bond = 0.2027 E_angle = 0.7823 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.0244 -E_coul = 26999.1814 E_long = -31740.9263 Press = 1258.3790 -Volume = 11235.3073 ----------------- Step 760000 ----- CPU = 4153.9824 (sec) ---------------- -TotEng = -3232.3453 KinEng = 649.2725 Temp = 300.8529 -PotEng = -3881.6178 E_bond = 0.5102 E_angle = 0.6134 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3421 -E_coul = 27108.9748 E_long = -31736.0583 Press = 217.5993 -Volume = 11197.9486 ----------------- Step 765000 ----- CPU = 4181.2667 (sec) ---------------- -TotEng = -3307.8064 KinEng = 651.3492 Temp = 301.8152 -PotEng = -3959.1557 E_bond = 0.0214 E_angle = 0.4790 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0834 -E_coul = 27000.5927 E_long = -31739.3322 Press = 751.2315 -Volume = 10962.6179 ----------------- Step 770000 ----- CPU = 4208.3551 (sec) ---------------- -TotEng = -3309.4154 KinEng = 645.4747 Temp = 299.0931 -PotEng = -3954.8901 E_bond = 0.1936 E_angle = 1.1504 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0530 -E_coul = 27047.8759 E_long = -31741.1630 Press = 96.7682 -Volume = 10890.9232 ----------------- Step 775000 ----- CPU = 4236.0568 (sec) ---------------- -TotEng = -3252.9124 KinEng = 663.9265 Temp = 307.6431 -PotEng = -3916.8389 E_bond = 0.4822 E_angle = 0.3450 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4230 -E_coul = 27089.7668 E_long = -31740.8558 Press = 110.9046 -Volume = 10967.6785 ----------------- Step 780000 ----- CPU = 4263.4871 (sec) ---------------- -TotEng = -3338.2424 KinEng = 652.4462 Temp = 302.3234 -PotEng = -3990.6886 E_bond = 0.2195 E_angle = 0.7588 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.7758 -E_coul = 26955.3918 E_long = -31739.8345 Press = 222.3525 -Volume = 11152.0733 ----------------- Step 785000 ----- CPU = 4291.1102 (sec) ---------------- -TotEng = -3400.7786 KinEng = 653.0691 Temp = 302.6121 -PotEng = -4053.8478 E_bond = 0.0774 E_angle = 0.3908 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.8152 -E_coul = 26896.1508 E_long = -31740.2820 Press = 220.9963 -Volume = 10926.1927 ----------------- Step 790000 ----- CPU = 4319.1526 (sec) ---------------- -TotEng = -3317.6838 KinEng = 655.6294 Temp = 303.7985 -PotEng = -3973.3132 E_bond = 0.1476 E_angle = 0.4725 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3983 -E_coul = 27031.2945 E_long = -31741.6261 Press = -335.7418 -Volume = 10901.0166 ----------------- Step 795000 ----- CPU = 4347.0843 (sec) ---------------- -TotEng = -3363.3917 KinEng = 632.6070 Temp = 293.1306 -PotEng = -3995.9987 E_bond = 0.0893 E_angle = 0.8776 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.5159 -E_coul = 27017.7316 E_long = -31742.2131 Press = -406.5953 -Volume = 10765.5417 +---------------- Step 700000 ----- CPU = 7568.9364 (sec) ---------------- +TotEng = -3217.0031 KinEng = 679.2256 Temp = 314.7322 +PotEng = -3896.2288 E_bond = 0.1493 E_angle = 1.3250 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2405 +E_coul = 27132.7499 E_long = -31788.6935 Press = 912.2805 +Volume = 10846.6258 +---------------- Step 705000 ----- CPU = 7620.0116 (sec) ---------------- +TotEng = -3294.0433 KinEng = 677.6658 Temp = 314.0095 +PotEng = -3971.7091 E_bond = 0.1268 E_angle = 0.3780 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5086 +E_coul = 27083.7339 E_long = -31788.4563 Press = -243.7789 +Volume = 10906.5036 +---------------- Step 710000 ----- CPU = 7671.6388 (sec) ---------------- +TotEng = -3304.9648 KinEng = 633.7775 Temp = 293.6730 +PotEng = -3938.7424 E_bond = 0.2731 E_angle = 0.7729 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2525 +E_coul = 27131.1767 E_long = -31788.2176 Press = -496.9016 +Volume = 11094.7687 +---------------- Step 715000 ----- CPU = 7720.6541 (sec) ---------------- +TotEng = -3297.2758 KinEng = 636.0344 Temp = 294.7187 +PotEng = -3933.3102 E_bond = 0.3507 E_angle = 0.4682 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7741 +E_coul = 27082.0674 E_long = -31788.9706 Press = 909.3768 +Volume = 10717.7334 +---------------- Step 720000 ----- CPU = 7772.0946 (sec) ---------------- +TotEng = -3358.4279 KinEng = 634.5487 Temp = 294.0303 +PotEng = -3992.9767 E_bond = 0.1228 E_angle = 0.6535 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.6249 +E_coul = 27033.2363 E_long = -31788.6142 Press = -203.7061 +Volume = 11062.9813 +---------------- Step 725000 ----- CPU = 7827.8315 (sec) ---------------- +TotEng = -3273.7622 KinEng = 648.0850 Temp = 300.3026 +PotEng = -3921.8473 E_bond = 0.0643 E_angle = 1.0307 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 830.8892 +E_coul = 27032.3411 E_long = -31786.1726 Press = 1973.2144 +Volume = 10860.9264 +---------------- Step 730000 ----- CPU = 7874.9146 (sec) ---------------- +TotEng = -3341.8103 KinEng = 637.5900 Temp = 295.4396 +PotEng = -3979.4003 E_bond = 0.1386 E_angle = 0.9444 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7774 +E_coul = 27028.7653 E_long = -31791.0260 Press = 256.4915 +Volume = 11163.4479 +---------------- Step 735000 ----- CPU = 7930.9346 (sec) ---------------- +TotEng = -3289.0544 KinEng = 647.7259 Temp = 300.1362 +PotEng = -3936.7804 E_bond = 0.3410 E_angle = 0.7877 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.1750 +E_coul = 27143.7249 E_long = -31788.8090 Press = -875.2039 +Volume = 11212.8630 +---------------- Step 740000 ----- CPU = 7985.0603 (sec) ---------------- +TotEng = -3358.1822 KinEng = 644.4884 Temp = 298.6360 +PotEng = -4002.6706 E_bond = 0.2206 E_angle = 0.3686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.7510 +E_coul = 27019.5482 E_long = -31789.5590 Press = -296.8295 +Volume = 11087.4974 +---------------- Step 745000 ----- CPU = 8040.6277 (sec) ---------------- +TotEng = -3322.8226 KinEng = 640.4921 Temp = 296.7843 +PotEng = -3963.3148 E_bond = 0.5264 E_angle = 0.6981 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.9409 +E_coul = 27108.3969 E_long = -31790.8771 Press = -873.1344 +Volume = 11036.6057 +---------------- Step 750000 ----- CPU = 8097.3819 (sec) ---------------- +TotEng = -3261.5080 KinEng = 656.8743 Temp = 304.3753 +PotEng = -3918.3823 E_bond = 0.1153 E_angle = 1.5260 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9149 +E_coul = 27126.5088 E_long = -31786.4472 Press = 279.7475 +Volume = 11018.0680 +---------------- Step 755000 ----- CPU = 8153.2470 (sec) ---------------- +TotEng = -3358.9061 KinEng = 612.3912 Temp = 283.7632 +PotEng = -3971.2973 E_bond = 0.1262 E_angle = 1.0987 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.8608 +E_coul = 27141.5018 E_long = -31787.8849 Press = -1651.4391 +Volume = 11149.7921 +---------------- Step 760000 ----- CPU = 8208.8540 (sec) ---------------- +TotEng = -3322.4022 KinEng = 626.7835 Temp = 290.4321 +PotEng = -3949.1857 E_bond = 0.5796 E_angle = 0.8296 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0486 +E_coul = 27072.9916 E_long = -31788.6352 Press = 416.4106 +Volume = 10915.9107 +---------------- Step 765000 ----- CPU = 8263.0394 (sec) ---------------- +TotEng = -3312.1873 KinEng = 661.6537 Temp = 306.5899 +PotEng = -3973.8410 E_bond = 0.2456 E_angle = 0.3815 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7960 +E_coul = 27055.0157 E_long = -31788.2798 Press = 368.4283 +Volume = 10859.9959 +---------------- Step 770000 ----- CPU = 8318.6818 (sec) ---------------- +TotEng = -3340.0380 KinEng = 631.4028 Temp = 292.5726 +PotEng = -3971.4409 E_bond = 0.1195 E_angle = 0.7137 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5057 +E_coul = 27041.6851 E_long = -31786.4649 Press = 85.3901 +Volume = 11129.1839 +---------------- Step 775000 ----- CPU = 8374.4903 (sec) ---------------- +TotEng = -3297.4967 KinEng = 651.8676 Temp = 302.0554 +PotEng = -3949.3643 E_bond = 0.1697 E_angle = 0.6461 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2546 +E_coul = 27044.5097 E_long = -31782.9444 Press = 874.4362 +Volume = 11071.9584 +---------------- Step 780000 ----- CPU = 8430.1874 (sec) ---------------- +TotEng = -3258.9155 KinEng = 658.9523 Temp = 305.3382 +PotEng = -3917.8677 E_bond = 0.5309 E_angle = 0.5200 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0800 +E_coul = 27148.9348 E_long = -31785.9335 Press = -513.2991 +Volume = 11125.6528 +---------------- Step 785000 ----- CPU = 8485.0735 (sec) ---------------- +TotEng = -3282.6124 KinEng = 661.2103 Temp = 306.3845 +PotEng = -3943.8227 E_bond = 0.3054 E_angle = 0.6742 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.9576 +E_coul = 27180.7269 E_long = -31787.4869 Press = -1814.9670 +Volume = 11195.7901 +---------------- Step 790000 ----- CPU = 8539.5807 (sec) ---------------- +TotEng = -3306.8918 KinEng = 659.1126 Temp = 305.4125 +PotEng = -3966.0044 E_bond = 0.3251 E_angle = 0.5274 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2890 +E_coul = 27052.5946 E_long = -31785.7406 Press = 725.9066 +Volume = 10798.9775 +---------------- Step 795000 ----- CPU = 8595.7551 (sec) ---------------- +TotEng = -3384.9481 KinEng = 611.3216 Temp = 283.2676 +PotEng = -3996.2697 E_bond = 0.1681 E_angle = 0.2993 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2936 +E_coul = 27083.0548 E_long = -31787.0856 Press = -864.2662 +Volume = 10780.9654 adapt lambda = 0.4 q1 = -0.096 q2 = 0.024 ----------------- Step 800000 ----- CPU = 4375.2079 (sec) ---------------- -TotEng = -3295.8997 KinEng = 628.3422 Temp = 291.1544 -PotEng = -3924.2419 E_bond = 0.2015 E_angle = 0.6714 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9875 -E_coul = 27069.5538 E_long = -31740.6562 Press = 692.4784 -Volume = 10823.4229 ----------------- Step 805000 ----- CPU = 4401.0098 (sec) ---------------- -TotEng = -3323.2636 KinEng = 664.7886 Temp = 308.0426 -PotEng = -3988.0523 E_bond = 0.1334 E_angle = 0.5692 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6991 -E_coul = 27015.5363 E_long = -31739.9904 Press = -481.7047 -Volume = 11026.3337 ----------------- Step 810000 ----- CPU = 4426.5517 (sec) ---------------- -TotEng = -3278.6951 KinEng = 667.7359 Temp = 309.4082 -PotEng = -3946.4309 E_bond = 0.1805 E_angle = 0.5254 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.5715 -E_coul = 26983.9181 E_long = -31741.6264 Press = 1299.2931 -Volume = 11001.6509 ----------------- Step 815000 ----- CPU = 4452.3651 (sec) ---------------- -TotEng = -3257.9003 KinEng = 671.1292 Temp = 310.9806 -PotEng = -3929.0295 E_bond = 0.1000 E_angle = 0.3849 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8073 -E_coul = 27092.2983 E_long = -31741.6200 Press = 178.2868 -Volume = 10701.7803 ----------------- Step 820000 ----- CPU = 4478.5726 (sec) ---------------- -TotEng = -3305.8631 KinEng = 638.1402 Temp = 295.6945 -PotEng = -3944.0033 E_bond = 0.1338 E_angle = 0.4717 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9360 -E_coul = 27063.9776 E_long = -31739.5224 Press = 47.8557 -Volume = 10719.1907 ----------------- Step 825000 ----- CPU = 4506.3233 (sec) ---------------- -TotEng = -3357.1547 KinEng = 611.6910 Temp = 283.4388 -PotEng = -3968.8457 E_bond = 0.0944 E_angle = 0.5477 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.1870 -E_coul = 27018.1409 E_long = -31738.8157 Press = -395.8383 -Volume = 11284.4425 ----------------- Step 830000 ----- CPU = 4534.2517 (sec) ---------------- -TotEng = -3266.4824 KinEng = 658.6785 Temp = 305.2113 -PotEng = -3925.1609 E_bond = 0.0743 E_angle = 0.7380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9597 -E_coul = 27041.7963 E_long = -31740.7291 Press = 883.0743 -Volume = 10984.3709 ----------------- Step 835000 ----- CPU = 4560.8838 (sec) ---------------- -TotEng = -3308.1382 KinEng = 665.3740 Temp = 308.3138 -PotEng = -3973.5121 E_bond = 0.1360 E_angle = 0.7309 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0534 -E_coul = 27006.2482 E_long = -31739.6807 Press = 196.5362 -Volume = 10947.9992 ----------------- Step 840000 ----- CPU = 4588.0338 (sec) ---------------- -TotEng = -3283.5004 KinEng = 650.9144 Temp = 301.6137 -PotEng = -3934.4148 E_bond = 0.2081 E_angle = 0.7955 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7854 -E_coul = 27087.5249 E_long = -31741.7287 Press = -477.6416 -Volume = 11120.0367 ----------------- Step 845000 ----- CPU = 4615.0949 (sec) ---------------- -TotEng = -3312.8693 KinEng = 630.2295 Temp = 292.0289 -PotEng = -3943.0988 E_bond = 0.1760 E_angle = 0.6557 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.4113 -E_coul = 27000.1627 E_long = -31741.5044 Press = 1105.7072 -Volume = 10927.7684 ----------------- Step 850000 ----- CPU = 4641.9823 (sec) ---------------- -TotEng = -3271.1785 KinEng = 640.5996 Temp = 296.8341 -PotEng = -3911.7782 E_bond = 0.0409 E_angle = 0.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3966 -E_coul = 27094.4270 E_long = -31741.4889 Press = 333.7361 -Volume = 10875.3324 ----------------- Step 855000 ----- CPU = 4668.7432 (sec) ---------------- -TotEng = -3316.5090 KinEng = 631.4310 Temp = 292.5857 -PotEng = -3947.9401 E_bond = 0.1682 E_angle = 0.4684 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0201 -E_coul = 27054.4357 E_long = -31742.0325 Press = -8.6594 -Volume = 10890.9295 ----------------- Step 860000 ----- CPU = 4696.2166 (sec) ---------------- -TotEng = -3295.4211 KinEng = 633.6496 Temp = 293.6137 -PotEng = -3929.0707 E_bond = 0.1376 E_angle = 0.6826 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4032 -E_coul = 27051.2774 E_long = -31740.5715 Press = 531.8652 -Volume = 10927.1754 ----------------- Step 865000 ----- CPU = 4723.0967 (sec) ---------------- -TotEng = -3293.9264 KinEng = 621.8492 Temp = 288.1458 -PotEng = -3915.7756 E_bond = 0.1743 E_angle = 0.3565 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8294 -E_coul = 27054.5980 E_long = -31740.7337 Press = 1082.5481 -Volume = 10850.0861 ----------------- Step 870000 ----- CPU = 4750.2165 (sec) ---------------- -TotEng = -3307.6216 KinEng = 636.2562 Temp = 294.8215 -PotEng = -3943.8778 E_bond = 0.1517 E_angle = 1.3250 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4389 -E_coul = 27028.4181 E_long = -31738.2115 Press = 808.6917 -Volume = 10691.0926 ----------------- Step 875000 ----- CPU = 4777.2177 (sec) ---------------- -TotEng = -3296.9563 KinEng = 664.9581 Temp = 308.1211 -PotEng = -3961.9144 E_bond = 0.2867 E_angle = 1.2224 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1514 -E_coul = 27049.8516 E_long = -31742.4266 Press = -307.4028 -Volume = 10970.6108 ----------------- Step 880000 ----- CPU = 4804.3852 (sec) ---------------- -TotEng = -3279.5100 KinEng = 645.1112 Temp = 298.9246 -PotEng = -3924.6212 E_bond = 0.2457 E_angle = 0.5266 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.3849 -E_coul = 27087.3690 E_long = -31738.1474 Press = 383.9678 -Volume = 10797.1570 ----------------- Step 885000 ----- CPU = 4831.9382 (sec) ---------------- -TotEng = -3319.1889 KinEng = 663.9759 Temp = 307.6660 -PotEng = -3983.1649 E_bond = 0.2428 E_angle = 0.7806 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9397 -E_coul = 27026.0305 E_long = -31741.1585 Press = -95.8475 -Volume = 10727.7151 ----------------- Step 890000 ----- CPU = 4858.9915 (sec) ---------------- -TotEng = -3285.5032 KinEng = 650.8237 Temp = 301.5717 -PotEng = -3936.3270 E_bond = 0.6665 E_angle = 0.5438 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3567 -E_coul = 27089.5427 E_long = -31740.4366 Press = -396.3907 -Volume = 11032.7314 ----------------- Step 895000 ----- CPU = 4886.3612 (sec) ---------------- -TotEng = -3344.7326 KinEng = 628.9205 Temp = 291.4223 -PotEng = -3973.6530 E_bond = 0.2088 E_angle = 1.1147 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.7918 -E_coul = 27008.0984 E_long = -31742.8668 Press = 33.9701 -Volume = 10969.9957 +---------------- Step 800000 ----- CPU = 8651.6318 (sec) ---------------- +TotEng = -3277.3901 KinEng = 662.0178 Temp = 306.7586 +PotEng = -3939.4079 E_bond = 0.2345 E_angle = 0.6891 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9246 +E_coul = 27074.2265 E_long = -31789.4825 Press = 675.9480 +Volume = 10952.0507 +---------------- Step 805000 ----- CPU = 8702.9510 (sec) ---------------- +TotEng = -3319.4741 KinEng = 654.0524 Temp = 303.0677 +PotEng = -3973.5265 E_bond = 0.4642 E_angle = 0.5009 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.5197 +E_coul = 27009.1691 E_long = -31789.1803 Press = 1232.1617 +Volume = 10910.8688 +---------------- Step 810000 ----- CPU = 8753.5035 (sec) ---------------- +TotEng = -3276.7631 KinEng = 655.7413 Temp = 303.8503 +PotEng = -3932.5044 E_bond = 0.3204 E_angle = 0.6235 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0267 +E_coul = 27099.4852 E_long = -31789.9603 Press = 691.8649 +Volume = 10914.0041 +---------------- Step 815000 ----- CPU = 8805.5818 (sec) ---------------- +TotEng = -3307.4804 KinEng = 649.5808 Temp = 300.9957 +PotEng = -3957.0612 E_bond = 0.2799 E_angle = 1.1854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6243 +E_coul = 27117.4942 E_long = -31788.6450 Press = -494.3504 +Volume = 10868.0888 +---------------- Step 820000 ----- CPU = 8855.8408 (sec) ---------------- +TotEng = -3340.4419 KinEng = 621.1159 Temp = 287.8060 +PotEng = -3961.5578 E_bond = 0.4558 E_angle = 0.5496 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4666 +E_coul = 27080.8048 E_long = -31787.8347 Press = 187.3428 +Volume = 10855.6817 +---------------- Step 825000 ----- CPU = 8911.1444 (sec) ---------------- +TotEng = -3339.9061 KinEng = 609.3683 Temp = 282.3625 +PotEng = -3949.2744 E_bond = 0.3393 E_angle = 1.1833 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2929 +E_coul = 27102.2996 E_long = -31786.3895 Press = -399.6884 +Volume = 11007.9623 +---------------- Step 830000 ----- CPU = 8967.2117 (sec) ---------------- +TotEng = -3278.1011 KinEng = 651.4432 Temp = 301.8587 +PotEng = -3929.5442 E_bond = 0.1625 E_angle = 0.6956 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7619 +E_coul = 27075.5275 E_long = -31787.6917 Press = 1181.6833 +Volume = 10802.5414 +---------------- Step 835000 ----- CPU = 9021.6502 (sec) ---------------- +TotEng = -3296.6351 KinEng = 644.4004 Temp = 298.5953 +PotEng = -3941.0355 E_bond = 0.0947 E_angle = 1.4128 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1812 +E_coul = 27144.0837 E_long = -31788.8079 Press = -406.6592 +Volume = 10743.9067 +---------------- Step 840000 ----- CPU = 9077.9908 (sec) ---------------- +TotEng = -3269.0157 KinEng = 657.7252 Temp = 304.7696 +PotEng = -3926.7410 E_bond = 0.0691 E_angle = 1.6957 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0671 +E_coul = 27119.1369 E_long = -31789.7097 Press = 79.3467 +Volume = 10974.6819 +---------------- Step 845000 ----- CPU = 9133.5566 (sec) ---------------- +TotEng = -3291.8646 KinEng = 662.4229 Temp = 306.9464 +PotEng = -3954.2875 E_bond = 0.2699 E_angle = 0.9750 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1744 +E_coul = 27095.2758 E_long = -31786.9826 Press = -241.3484 +Volume = 11124.4622 +---------------- Step 850000 ----- CPU = 9188.0811 (sec) ---------------- +TotEng = -3335.2613 KinEng = 645.4212 Temp = 299.0683 +PotEng = -3980.6825 E_bond = 0.4345 E_angle = 1.4760 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0980 +E_coul = 27106.5366 E_long = -31789.2277 Press = -1074.2234 +Volume = 11003.7961 +---------------- Step 855000 ----- CPU = 9242.2800 (sec) ---------------- +TotEng = -3268.5906 KinEng = 656.9753 Temp = 304.4221 +PotEng = -3925.5660 E_bond = 0.3079 E_angle = 1.9022 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.3951 +E_coul = 27148.6283 E_long = -31787.7994 Press = -731.3476 +Volume = 11168.0224 +---------------- Step 860000 ----- CPU = 9297.5907 (sec) ---------------- +TotEng = -3294.4197 KinEng = 659.2255 Temp = 305.4648 +PotEng = -3953.6452 E_bond = 0.0903 E_angle = 1.9625 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3977 +E_coul = 27096.3623 E_long = -31787.4580 Press = -296.8278 +Volume = 11042.7100 +---------------- Step 865000 ----- CPU = 9353.1797 (sec) ---------------- +TotEng = -3260.6872 KinEng = 674.0183 Temp = 312.3193 +PotEng = -3934.7055 E_bond = 0.2464 E_angle = 1.7157 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.7474 +E_coul = 27069.4711 E_long = -31788.8861 Press = 1225.3801 +Volume = 10869.7333 +---------------- Step 870000 ----- CPU = 9408.2186 (sec) ---------------- +TotEng = -3340.2901 KinEng = 627.5866 Temp = 290.8043 +PotEng = -3967.8768 E_bond = 0.2520 E_angle = 1.2245 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9125 +E_coul = 27102.7777 E_long = -31791.0435 Press = -458.0254 +Volume = 10894.7827 +---------------- Step 875000 ----- CPU = 9463.4014 (sec) ---------------- +TotEng = -3392.6303 KinEng = 641.8330 Temp = 297.4056 +PotEng = -4034.4634 E_bond = 0.1902 E_angle = 1.1827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2482 +E_coul = 27037.7537 E_long = -31790.8381 Press = -1017.9522 +Volume = 10890.8156 +---------------- Step 880000 ----- CPU = 9519.0730 (sec) ---------------- +TotEng = -3361.7052 KinEng = 640.6567 Temp = 296.8606 +PotEng = -4002.3619 E_bond = 0.1608 E_angle = 2.1361 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5838 +E_coul = 27006.5917 E_long = -31788.8343 Press = 229.3726 +Volume = 11009.0870 +---------------- Step 885000 ----- CPU = 9574.2085 (sec) ---------------- +TotEng = -3275.8331 KinEng = 641.2676 Temp = 297.1436 +PotEng = -3917.1007 E_bond = 0.2790 E_angle = 1.6801 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.2622 +E_coul = 27076.8539 E_long = -31786.1759 Press = 1138.8214 +Volume = 11123.6040 +---------------- Step 890000 ----- CPU = 9630.2762 (sec) ---------------- +TotEng = -3356.3729 KinEng = 639.8434 Temp = 296.4837 +PotEng = -3996.2162 E_bond = 0.2238 E_angle = 0.6979 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9020 +E_coul = 27055.2476 E_long = -31788.2875 Press = -307.9895 +Volume = 10905.8936 +---------------- Step 895000 ----- CPU = 9686.5055 (sec) ---------------- +TotEng = -3333.3759 KinEng = 602.8133 Temp = 279.3251 +PotEng = -3936.1892 E_bond = 0.2143 E_angle = 1.3661 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.3233 +E_coul = 27126.9024 E_long = -31788.9953 Press = -442.9180 +Volume = 11044.0725 adapt lambda = 0.45 q1 = -0.108 q2 = 0.027 ----------------- Step 900000 ----- CPU = 4913.1180 (sec) ---------------- -TotEng = -3239.2897 KinEng = 668.0708 Temp = 309.5634 -PotEng = -3907.3606 E_bond = 0.1237 E_angle = 0.6573 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4911 -E_coul = 27111.6303 E_long = -31741.2630 Press = 171.2113 -Volume = 10895.9177 ----------------- Step 905000 ----- CPU = 4939.0022 (sec) ---------------- -TotEng = -3285.9489 KinEng = 635.2759 Temp = 294.3673 -PotEng = -3921.2248 E_bond = 0.1935 E_angle = 0.3038 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6785 -E_coul = 27090.5921 E_long = -31737.9927 Press = 196.3705 -Volume = 10865.4015 ----------------- Step 910000 ----- CPU = 4964.3707 (sec) ---------------- -TotEng = -3413.9167 KinEng = 606.6748 Temp = 281.1144 -PotEng = -4020.5915 E_bond = 0.1297 E_angle = 0.6005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6670 -E_coul = 26969.4055 E_long = -31742.3943 Press = -350.3137 -Volume = 10861.7809 ----------------- Step 915000 ----- CPU = 4989.7608 (sec) ---------------- -TotEng = -3305.7611 KinEng = 642.5704 Temp = 297.7473 -PotEng = -3948.3315 E_bond = 0.3183 E_angle = 0.9017 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2629 -E_coul = 27049.1642 E_long = -31737.9786 Press = -489.6423 -Volume = 11145.0273 ----------------- Step 920000 ----- CPU = 5014.6528 (sec) ---------------- -TotEng = -3298.5966 KinEng = 637.5812 Temp = 295.4355 -PotEng = -3936.1778 E_bond = 0.1706 E_angle = 0.4777 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3827 -E_coul = 27070.9875 E_long = -31741.1962 Press = -301.2865 -Volume = 11101.2768 ----------------- Step 925000 ----- CPU = 5041.5259 (sec) ---------------- -TotEng = -3235.2536 KinEng = 647.0490 Temp = 299.8226 -PotEng = -3882.3026 E_bond = 0.1986 E_angle = 1.0956 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4168 -E_coul = 27148.3627 E_long = -31738.3762 Press = -311.6288 -Volume = 11040.8434 ----------------- Step 930000 ----- CPU = 5068.3708 (sec) ---------------- -TotEng = -3291.3319 KinEng = 641.6262 Temp = 297.3098 -PotEng = -3932.9581 E_bond = 0.0712 E_angle = 0.3829 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2128 -E_coul = 27079.4993 E_long = -31741.1242 Press = -171.1573 -Volume = 10926.5265 ----------------- Step 935000 ----- CPU = 5095.1370 (sec) ---------------- -TotEng = -3295.9781 KinEng = 664.3391 Temp = 307.8343 -PotEng = -3960.3173 E_bond = 0.0133 E_angle = 0.6813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.4537 -E_coul = 27068.4021 E_long = -31739.8677 Press = -618.5958 -Volume = 10933.5197 ----------------- Step 940000 ----- CPU = 5122.9997 (sec) ---------------- -TotEng = -3284.0760 KinEng = 653.2453 Temp = 302.6937 -PotEng = -3937.3213 E_bond = 0.1231 E_angle = 0.9628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8460 -E_coul = 27076.1785 E_long = -31742.4316 Press = 207.6213 -Volume = 10891.9283 ----------------- Step 945000 ----- CPU = 5150.3635 (sec) ---------------- -TotEng = -3310.6328 KinEng = 639.6526 Temp = 296.3953 -PotEng = -3950.2853 E_bond = 0.0353 E_angle = 0.8966 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0576 -E_coul = 27082.1106 E_long = -31740.3855 Press = -582.2579 -Volume = 10951.1062 ----------------- Step 950000 ----- CPU = 5177.3729 (sec) ---------------- -TotEng = -3248.0258 KinEng = 668.7532 Temp = 309.8796 -PotEng = -3916.7790 E_bond = 0.0333 E_angle = 0.8993 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.1528 -E_coul = 27101.5220 E_long = -31741.3864 Press = -72.5509 -Volume = 10882.6641 ----------------- Step 955000 ----- CPU = 5204.8685 (sec) ---------------- -TotEng = -3299.7540 KinEng = 641.9087 Temp = 297.4407 -PotEng = -3941.6628 E_bond = 0.1245 E_angle = 0.5428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.8527 -E_coul = 27025.6005 E_long = -31738.7832 Press = 153.5332 -Volume = 11170.4132 ----------------- Step 960000 ----- CPU = 5231.3780 (sec) ---------------- -TotEng = -3273.7369 KinEng = 673.6504 Temp = 312.1488 -PotEng = -3947.3873 E_bond = 0.1322 E_angle = 1.1261 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7961 -E_coul = 27033.6236 E_long = -31744.0653 Press = 101.1181 -Volume = 11116.1673 ----------------- Step 965000 ----- CPU = 5258.2131 (sec) ---------------- -TotEng = -3278.4573 KinEng = 665.3392 Temp = 308.2977 -PotEng = -3943.7965 E_bond = 0.1774 E_angle = 0.4223 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.1441 -E_coul = 27089.7817 E_long = -31742.3221 Press = -346.5965 -Volume = 10830.5274 ----------------- Step 970000 ----- CPU = 5285.1330 (sec) ---------------- -TotEng = -3273.3544 KinEng = 653.4200 Temp = 302.7747 -PotEng = -3926.7743 E_bond = 0.4536 E_angle = 0.3847 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.6165 -E_coul = 27046.8323 E_long = -31739.0614 Press = 430.5572 -Volume = 11094.3368 ----------------- Step 975000 ----- CPU = 5312.1249 (sec) ---------------- -TotEng = -3315.6810 KinEng = 644.4296 Temp = 298.6088 -PotEng = -3960.1107 E_bond = 0.1266 E_angle = 0.8017 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.9678 -E_coul = 27086.4523 E_long = -31739.4590 Press = -1078.8788 -Volume = 11209.0116 ----------------- Step 980000 ----- CPU = 5338.8044 (sec) ---------------- -TotEng = -3255.4620 KinEng = 659.8633 Temp = 305.7603 -PotEng = -3915.3253 E_bond = 0.1699 E_angle = 0.5964 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.8763 -E_coul = 27047.9943 E_long = -31735.9620 Press = 812.8172 -Volume = 11000.6526 ----------------- Step 985000 ----- CPU = 5365.9846 (sec) ---------------- -TotEng = -3312.4679 KinEng = 632.7695 Temp = 293.2059 -PotEng = -3945.2374 E_bond = 0.1912 E_angle = 0.4814 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2822 -E_coul = 27056.4255 E_long = -31741.6178 Press = -31.5720 -Volume = 11023.7375 ----------------- Step 990000 ----- CPU = 5392.9186 (sec) ---------------- -TotEng = -3298.8541 KinEng = 650.3788 Temp = 301.3655 -PotEng = -3949.2328 E_bond = 0.1777 E_angle = 0.6989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7216 -E_coul = 27059.9555 E_long = -31741.7866 Press = -32.8818 -Volume = 10833.4547 ----------------- Step 995000 ----- CPU = 5421.0798 (sec) ---------------- -TotEng = -3351.0410 KinEng = 604.9959 Temp = 280.3364 -PotEng = -3956.0369 E_bond = 0.0583 E_angle = 0.8934 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.8203 -E_coul = 26966.5003 E_long = -31740.3092 Press = 1080.0433 -Volume = 10978.3113 +---------------- Step 900000 ----- CPU = 9740.7449 (sec) ---------------- +TotEng = -3304.8370 KinEng = 650.3896 Temp = 301.3705 +PotEng = -3955.2266 E_bond = 0.5269 E_angle = 3.2417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.5702 +E_coul = 27054.8159 E_long = -31790.3812 Press = 434.9728 +Volume = 11111.8723 +---------------- Step 905000 ----- CPU = 9792.0496 (sec) ---------------- +TotEng = -3411.7343 KinEng = 635.6877 Temp = 294.5581 +PotEng = -4047.4220 E_bond = 0.1228 E_angle = 1.2947 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7690 +E_coul = 26966.7438 E_long = -31787.3524 Press = 55.7056 +Volume = 10726.5858 +---------------- Step 910000 ----- CPU = 9842.0933 (sec) ---------------- +TotEng = -3335.1031 KinEng = 628.9080 Temp = 291.4166 +PotEng = -3964.0111 E_bond = 0.3926 E_angle = 1.6721 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.8069 +E_coul = 27083.7568 E_long = -31788.6395 Press = -139.6697 +Volume = 10850.9236 +---------------- Step 915000 ----- CPU = 9894.0617 (sec) ---------------- +TotEng = -3243.4798 KinEng = 660.0597 Temp = 305.8513 +PotEng = -3903.5395 E_bond = 0.0318 E_angle = 0.4872 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0558 +E_coul = 27183.0081 E_long = -31790.1224 Press = -462.8289 +Volume = 11133.4669 +---------------- Step 920000 ----- CPU = 9946.0126 (sec) ---------------- +TotEng = -3313.9021 KinEng = 647.5053 Temp = 300.0340 +PotEng = -3961.4074 E_bond = 1.3036 E_angle = 1.5327 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6948 +E_coul = 27091.5779 E_long = -31786.5163 Press = 12.8854 +Volume = 10779.0194 +---------------- Step 925000 ----- CPU = 10000.5015 (sec) ---------------- +TotEng = -3303.0060 KinEng = 653.4905 Temp = 302.8074 +PotEng = -3956.4965 E_bond = 0.1566 E_angle = 1.0315 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.3152 +E_coul = 27054.4935 E_long = -31788.4934 Press = 508.5063 +Volume = 11172.2774 +---------------- Step 930000 ----- CPU = 10055.8664 (sec) ---------------- +TotEng = -3295.4003 KinEng = 639.1331 Temp = 296.1546 +PotEng = -3934.5334 E_bond = 0.2950 E_angle = 1.2139 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1076 +E_coul = 27109.3092 E_long = -31789.4591 Press = 280.9056 +Volume = 10918.8729 +---------------- Step 935000 ----- CPU = 10111.4658 (sec) ---------------- +TotEng = -3265.4618 KinEng = 687.0924 Temp = 318.3775 +PotEng = -3952.5543 E_bond = 0.1803 E_angle = 1.4360 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9597 +E_coul = 27115.0617 E_long = -31789.1919 Press = -614.9306 +Volume = 11046.7887 +---------------- Step 940000 ----- CPU = 10165.5299 (sec) ---------------- +TotEng = -3302.4704 KinEng = 664.2604 Temp = 307.7978 +PotEng = -3966.7308 E_bond = 0.2287 E_angle = 1.2835 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3464 +E_coul = 27049.7261 E_long = -31788.3156 Press = 59.1931 +Volume = 11115.0000 +---------------- Step 945000 ----- CPU = 10219.3423 (sec) ---------------- +TotEng = -3222.3796 KinEng = 670.3013 Temp = 310.5969 +PotEng = -3892.6809 E_bond = 0.3526 E_angle = 0.7978 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.4389 +E_coul = 27207.7876 E_long = -31789.0578 Press = -592.9405 +Volume = 11071.7914 +---------------- Step 950000 ----- CPU = 10273.2753 (sec) ---------------- +TotEng = -3348.6326 KinEng = 624.9202 Temp = 289.5688 +PotEng = -3973.5528 E_bond = 0.2477 E_angle = 1.1225 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7616 +E_coul = 27062.0718 E_long = -31787.7564 Press = -320.2929 +Volume = 11064.6455 +---------------- Step 955000 ----- CPU = 10328.7474 (sec) ---------------- +TotEng = -3375.0713 KinEng = 636.6621 Temp = 295.0096 +PotEng = -4011.7334 E_bond = 0.2801 E_angle = 1.1140 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4535 +E_coul = 27021.3697 E_long = -31788.9507 Press = 152.9228 +Volume = 10690.8871 +---------------- Step 960000 ----- CPU = 10384.9964 (sec) ---------------- +TotEng = -3307.0977 KinEng = 648.5520 Temp = 300.5190 +PotEng = -3955.6497 E_bond = 0.1850 E_angle = 1.5141 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0963 +E_coul = 27096.8088 E_long = -31786.2539 Press = -550.2331 +Volume = 11142.1490 +---------------- Step 965000 ----- CPU = 10437.6123 (sec) ---------------- +TotEng = -3290.7763 KinEng = 617.9604 Temp = 286.3438 +PotEng = -3908.7367 E_bond = 0.0946 E_angle = 1.2473 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1689 +E_coul = 27147.4766 E_long = -31785.7240 Press = -219.6550 +Volume = 11162.3858 +---------------- Step 970000 ----- CPU = 10492.6075 (sec) ---------------- +TotEng = -3289.2196 KinEng = 645.4660 Temp = 299.0891 +PotEng = -3934.6856 E_bond = 0.3575 E_angle = 1.7221 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.6026 +E_coul = 27159.8699 E_long = -31788.2376 Press = -992.6378 +Volume = 11120.4602 +---------------- Step 975000 ----- CPU = 10548.3805 (sec) ---------------- +TotEng = -3274.8977 KinEng = 692.0960 Temp = 320.6960 +PotEng = -3966.9938 E_bond = 0.0492 E_angle = 0.7492 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1195 +E_coul = 27068.7239 E_long = -31788.6356 Press = -104.1141 +Volume = 11020.8260 +---------------- Step 980000 ----- CPU = 10603.4942 (sec) ---------------- +TotEng = -3266.9237 KinEng = 668.6154 Temp = 309.8158 +PotEng = -3935.5391 E_bond = 0.7996 E_angle = 1.2809 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.8644 +E_coul = 27177.9277 E_long = -31789.4117 Press = -1165.3465 +Volume = 10992.9357 +---------------- Step 985000 ----- CPU = 10658.3528 (sec) ---------------- +TotEng = -3297.0181 KinEng = 615.0544 Temp = 284.9972 +PotEng = -3912.0725 E_bond = 0.2289 E_angle = 1.0159 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8220 +E_coul = 27122.6934 E_long = -31785.8328 Press = 359.0478 +Volume = 11007.1483 +---------------- Step 990000 ----- CPU = 10714.1679 (sec) ---------------- +TotEng = -3278.1061 KinEng = 695.1851 Temp = 322.1274 +PotEng = -3973.2913 E_bond = 0.1129 E_angle = 1.2532 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.4670 +E_coul = 26996.3652 E_long = -31789.4896 Press = 1448.2628 +Volume = 10947.6394 +---------------- Step 995000 ----- CPU = 10769.8735 (sec) ---------------- +TotEng = -3320.0994 KinEng = 660.5926 Temp = 306.0982 +PotEng = -3980.6920 E_bond = 0.1866 E_angle = 1.5858 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9280 +E_coul = 27026.3032 E_long = -31787.6956 Press = 735.7981 +Volume = 10850.7671 adapt lambda = 0.5 q1 = -0.12 q2 = 0.03 ----------------- Step 1000000 ----- CPU = 5448.8160 (sec) ---------------- -TotEng = -3267.2967 KinEng = 637.5862 Temp = 295.4378 -PotEng = -3904.8830 E_bond = 0.0683 E_angle = 1.4121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6050 -E_coul = 27063.9425 E_long = -31740.9109 Press = 1212.8290 -Volume = 10800.2400 ----------------- Step 1005000 ----- CPU = 5474.6895 (sec) ---------------- -TotEng = -3322.1844 KinEng = 626.3674 Temp = 290.2393 -PotEng = -3948.5518 E_bond = 0.1063 E_angle = 1.1263 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6549 -E_coul = 27039.5581 E_long = -31740.9975 Press = 206.3080 -Volume = 10830.9183 ----------------- Step 1010000 ----- CPU = 5500.4377 (sec) ---------------- -TotEng = -3370.2804 KinEng = 631.3204 Temp = 292.5344 -PotEng = -4001.6008 E_bond = 0.0843 E_angle = 0.5640 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6360 -E_coul = 26969.7720 E_long = -31741.6571 Press = 508.5073 -Volume = 10664.8108 ----------------- Step 1015000 ----- CPU = 5526.2707 (sec) ---------------- -TotEng = -3366.8562 KinEng = 611.9034 Temp = 283.5372 -PotEng = -3978.7596 E_bond = 0.0302 E_angle = 0.7616 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9139 -E_coul = 27033.1023 E_long = -31743.5676 Press = -412.6724 -Volume = 10910.5627 ----------------- Step 1020000 ----- CPU = 5551.7823 (sec) ---------------- -TotEng = -3285.9448 KinEng = 634.2132 Temp = 293.8748 -PotEng = -3920.1580 E_bond = 0.0508 E_angle = 0.5800 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6558 -E_coul = 27072.4057 E_long = -31737.8503 Press = 20.9808 -Volume = 11057.5762 ----------------- Step 1025000 ----- CPU = 5579.4243 (sec) ---------------- -TotEng = -3186.1889 KinEng = 674.0487 Temp = 312.3334 -PotEng = -3860.2376 E_bond = 0.1214 E_angle = 0.7082 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.1706 -E_coul = 27198.9424 E_long = -31741.1801 Press = -451.8001 -Volume = 10978.9259 ----------------- Step 1030000 ----- CPU = 5606.9312 (sec) ---------------- -TotEng = -3268.8005 KinEng = 649.0254 Temp = 300.7384 -PotEng = -3917.8259 E_bond = 0.5977 E_angle = 0.4121 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 654.1532 -E_coul = 27167.7607 E_long = -31740.7496 Press = -1833.5028 -Volume = 11118.4610 ----------------- Step 1035000 ----- CPU = 5634.6398 (sec) ---------------- -TotEng = -3300.5995 KinEng = 655.2452 Temp = 303.6204 -PotEng = -3955.8447 E_bond = 0.3363 E_angle = 0.6628 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.2531 -E_coul = 27015.4541 E_long = -31743.5509 Press = 777.5998 -Volume = 10836.3682 ----------------- Step 1040000 ----- CPU = 5661.8512 (sec) ---------------- -TotEng = -3293.7881 KinEng = 673.5089 Temp = 312.0833 -PotEng = -3967.2970 E_bond = 0.1746 E_angle = 1.0130 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.3940 -E_coul = 27004.5633 E_long = -31742.4420 Press = 443.0995 -Volume = 10997.7371 ----------------- Step 1045000 ----- CPU = 5689.4074 (sec) ---------------- -TotEng = -3304.4609 KinEng = 621.4099 Temp = 287.9422 -PotEng = -3925.8708 E_bond = 0.1266 E_angle = 0.5168 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0873 -E_coul = 27096.6398 E_long = -31743.2413 Press = 76.7601 -Volume = 10767.3489 ----------------- Step 1050000 ----- CPU = 5717.1323 (sec) ---------------- -TotEng = -3273.2837 KinEng = 649.3820 Temp = 300.9036 -PotEng = -3922.6658 E_bond = 0.3487 E_angle = 0.9861 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5268 -E_coul = 27063.8316 E_long = -31741.3590 Press = 335.3202 -Volume = 11052.8736 ----------------- Step 1055000 ----- CPU = 5745.0262 (sec) ---------------- -TotEng = -3265.1778 KinEng = 670.5065 Temp = 310.6920 -PotEng = -3935.6843 E_bond = 0.2427 E_angle = 0.5018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.9939 -E_coul = 27049.9142 E_long = -31740.3369 Press = 155.6322 -Volume = 11144.4910 ----------------- Step 1060000 ----- CPU = 5772.5358 (sec) ---------------- -TotEng = -3285.2004 KinEng = 657.1456 Temp = 304.5010 -PotEng = -3942.3460 E_bond = 0.1359 E_angle = 0.5374 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5544 -E_coul = 27013.0758 E_long = -31738.6496 Press = 402.9728 -Volume = 11263.2694 ----------------- Step 1065000 ----- CPU = 5799.9230 (sec) ---------------- -TotEng = -3379.7331 KinEng = 658.2947 Temp = 305.0335 -PotEng = -4038.0278 E_bond = 0.1046 E_angle = 0.2559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.4067 -E_coul = 26899.3146 E_long = -31744.1097 Press = 637.5809 -Volume = 10798.2448 ----------------- Step 1070000 ----- CPU = 5827.6346 (sec) ---------------- -TotEng = -3296.0396 KinEng = 670.5093 Temp = 310.6933 -PotEng = -3966.5488 E_bond = 0.2977 E_angle = 0.9656 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0703 -E_coul = 27040.7517 E_long = -31739.6341 Press = -526.4707 -Volume = 11070.4270 ----------------- Step 1075000 ----- CPU = 5855.4663 (sec) ---------------- -TotEng = -3355.2177 KinEng = 599.4380 Temp = 277.7611 -PotEng = -3954.6557 E_bond = 0.4287 E_angle = 0.6691 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7657 -E_coul = 27043.7208 E_long = -31743.2400 Press = -173.4126 -Volume = 11019.2773 ----------------- Step 1080000 ----- CPU = 5883.4536 (sec) ---------------- -TotEng = -3327.6229 KinEng = 631.7655 Temp = 292.7407 -PotEng = -3959.3884 E_bond = 0.1907 E_angle = 2.3481 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5682 -E_coul = 27053.3349 E_long = -31739.8302 Press = -644.7825 -Volume = 11018.0184 ----------------- Step 1085000 ----- CPU = 5910.9804 (sec) ---------------- -TotEng = -3227.3108 KinEng = 697.1573 Temp = 323.0412 -PotEng = -3924.4681 E_bond = 0.2009 E_angle = 1.5920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.8742 -E_coul = 27033.6727 E_long = -31736.8079 Press = 1058.2920 -Volume = 10853.7950 ----------------- Step 1090000 ----- CPU = 5939.0979 (sec) ---------------- -TotEng = -3254.0016 KinEng = 623.7545 Temp = 289.0286 -PotEng = -3877.7561 E_bond = 1.1373 E_angle = 0.6034 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6468 -E_coul = 27129.3564 E_long = -31740.4999 Press = 908.2142 -Volume = 10816.0822 ----------------- Step 1095000 ----- CPU = 5966.6626 (sec) ---------------- -TotEng = -3297.6367 KinEng = 623.5207 Temp = 288.9203 -PotEng = -3921.1574 E_bond = 0.5085 E_angle = 1.6807 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4191 -E_coul = 27074.4517 E_long = -31740.2173 Press = 558.1540 -Volume = 10810.2556 +---------------- Step 1000000 ----- CPU = 10825.9774 (sec) ---------------- +TotEng = -3324.3519 KinEng = 659.7629 Temp = 305.7138 +PotEng = -3984.1147 E_bond = 0.2577 E_angle = 1.0191 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5196 +E_coul = 27036.1246 E_long = -31789.0357 Press = 58.2207 +Volume = 11081.9918 +---------------- Step 1005000 ----- CPU = 10878.8534 (sec) ---------------- +TotEng = -3331.6220 KinEng = 646.7706 Temp = 299.6936 +PotEng = -3978.3926 E_bond = 0.2493 E_angle = 0.5906 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6627 +E_coul = 27073.6688 E_long = -31788.5640 Press = -363.6099 +Volume = 10927.4670 +---------------- Step 1010000 ----- CPU = 10931.1079 (sec) ---------------- +TotEng = -3262.2585 KinEng = 644.7089 Temp = 298.7382 +PotEng = -3906.9674 E_bond = 0.2184 E_angle = 0.6500 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.0194 +E_coul = 27197.3470 E_long = -31788.2024 Press = -1155.3415 +Volume = 11145.2110 +---------------- Step 1015000 ----- CPU = 10984.3647 (sec) ---------------- +TotEng = -3251.7454 KinEng = 638.9184 Temp = 296.0551 +PotEng = -3890.6638 E_bond = 0.1191 E_angle = 0.4295 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1514 +E_coul = 27150.5061 E_long = -31785.8700 Press = 206.5148 +Volume = 11191.6245 +---------------- Step 1020000 ----- CPU = 11035.6001 (sec) ---------------- +TotEng = -3281.0629 KinEng = 642.8048 Temp = 297.8559 +PotEng = -3923.8677 E_bond = 0.2097 E_angle = 0.7481 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6892 +E_coul = 27152.9464 E_long = -31787.4613 Press = -241.7638 +Volume = 10999.3540 +---------------- Step 1025000 ----- CPU = 11089.6548 (sec) ---------------- +TotEng = -3293.8353 KinEng = 667.8071 Temp = 309.4412 +PotEng = -3961.6424 E_bond = 0.1209 E_angle = 0.4754 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6936 +E_coul = 27111.4417 E_long = -31788.3739 Press = -613.1588 +Volume = 11101.0779 +---------------- Step 1030000 ----- CPU = 11146.6057 (sec) ---------------- +TotEng = -3256.6842 KinEng = 652.5039 Temp = 302.3502 +PotEng = -3909.1880 E_bond = 0.3967 E_angle = 0.5788 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9010 +E_coul = 27130.3642 E_long = -31780.4287 Press = 392.0422 +Volume = 10894.0913 +---------------- Step 1035000 ----- CPU = 11202.1857 (sec) ---------------- +TotEng = -3303.8793 KinEng = 674.5432 Temp = 312.5625 +PotEng = -3978.4225 E_bond = 0.2042 E_angle = 0.7450 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.0328 +E_coul = 27026.4595 E_long = -31788.8640 Press = 364.1375 +Volume = 11163.0306 +---------------- Step 1040000 ----- CPU = 11257.5768 (sec) ---------------- +TotEng = -3319.4198 KinEng = 644.8406 Temp = 298.7992 +PotEng = -3964.2604 E_bond = 0.1606 E_angle = 0.7079 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8506 +E_coul = 27096.6021 E_long = -31787.5816 Press = -872.6897 +Volume = 11163.8598 +---------------- Step 1045000 ----- CPU = 11314.1087 (sec) ---------------- +TotEng = -3283.3595 KinEng = 661.1955 Temp = 306.3776 +PotEng = -3944.5550 E_bond = 0.4351 E_angle = 0.8025 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4328 +E_coul = 27082.9635 E_long = -31788.1889 Press = 560.3043 +Volume = 10764.1098 +---------------- Step 1050000 ----- CPU = 11370.1239 (sec) ---------------- +TotEng = -3246.6389 KinEng = 667.5454 Temp = 309.3200 +PotEng = -3914.1843 E_bond = 0.2121 E_angle = 0.7732 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4261 +E_coul = 27165.0186 E_long = -31786.6143 Press = -281.1456 +Volume = 11085.7939 +---------------- Step 1055000 ----- CPU = 11426.0521 (sec) ---------------- +TotEng = -3268.8409 KinEng = 647.4990 Temp = 300.0311 +PotEng = -3916.3398 E_bond = 0.3605 E_angle = 1.3676 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3448 +E_coul = 27128.8085 E_long = -31787.2213 Press = -131.7211 +Volume = 11083.6299 +---------------- Step 1060000 ----- CPU = 11481.7985 (sec) ---------------- +TotEng = -3300.7326 KinEng = 652.8138 Temp = 302.4938 +PotEng = -3953.5464 E_bond = 0.0415 E_angle = 0.4813 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 813.8723 +E_coul = 27021.5720 E_long = -31789.5135 Press = 1773.8091 +Volume = 10698.7879 +---------------- Step 1065000 ----- CPU = 11537.3089 (sec) ---------------- +TotEng = -3253.4009 KinEng = 633.3417 Temp = 293.4710 +PotEng = -3886.7427 E_bond = 0.1971 E_angle = 1.0702 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8093 +E_coul = 27142.1068 E_long = -31784.9261 Press = 446.1194 +Volume = 11099.2808 +---------------- Step 1070000 ----- CPU = 11592.7445 (sec) ---------------- +TotEng = -3279.2949 KinEng = 665.9091 Temp = 308.5617 +PotEng = -3945.2040 E_bond = 0.3048 E_angle = 0.4309 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2854 +E_coul = 27122.9062 E_long = -31787.1313 Press = -554.1350 +Volume = 10991.0092 +---------------- Step 1075000 ----- CPU = 11647.6924 (sec) ---------------- +TotEng = -3268.2498 KinEng = 680.3346 Temp = 315.2461 +PotEng = -3948.5843 E_bond = 0.2156 E_angle = 0.9264 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1369 +E_coul = 27083.0324 E_long = -31788.8956 Press = 205.7084 +Volume = 11111.1090 +---------------- Step 1080000 ----- CPU = 11700.9790 (sec) ---------------- +TotEng = -3273.8415 KinEng = 673.6637 Temp = 312.1550 +PotEng = -3947.5053 E_bond = 0.6148 E_angle = 0.2811 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.1057 +E_coul = 27173.6857 E_long = -31787.1926 Press = -1747.3880 +Volume = 11112.5924 +---------------- Step 1085000 ----- CPU = 11756.5018 (sec) ---------------- +TotEng = -3348.6380 KinEng = 607.0541 Temp = 281.2901 +PotEng = -3955.6921 E_bond = 0.1432 E_angle = 0.5421 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0782 +E_coul = 27089.1994 E_long = -31785.6551 Press = -22.1023 +Volume = 10903.1932 +---------------- Step 1090000 ----- CPU = 11811.6620 (sec) ---------------- +TotEng = -3308.5953 KinEng = 633.1751 Temp = 293.3938 +PotEng = -3941.7705 E_bond = 0.6257 E_angle = 0.7898 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0298 +E_coul = 27072.9422 E_long = -31786.1580 Press = 928.7199 +Volume = 10750.0841 +---------------- Step 1095000 ----- CPU = 11865.9084 (sec) ---------------- +TotEng = -3248.0031 KinEng = 681.4997 Temp = 315.7860 +PotEng = -3929.5028 E_bond = 0.5458 E_angle = 0.4723 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0989 +E_coul = 27130.0719 E_long = -31787.6918 Press = -511.4830 +Volume = 11348.6983 adapt lambda = 0.55 q1 = -0.132 q2 = 0.033 ----------------- Step 1100000 ----- CPU = 5994.6700 (sec) ---------------- -TotEng = -3355.3562 KinEng = 645.5019 Temp = 299.1057 -PotEng = -4000.8580 E_bond = 0.1698 E_angle = 2.4500 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9808 -E_coul = 26974.3007 E_long = -31739.7593 Press = -109.5388 -Volume = 11042.7570 ----------------- Step 1105000 ----- CPU = 6020.5599 (sec) ---------------- -TotEng = -3262.4145 KinEng = 645.3295 Temp = 299.0258 -PotEng = -3907.7440 E_bond = 0.5359 E_angle = 1.3724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6884 -E_coul = 27125.8179 E_long = -31738.1586 Press = -883.3875 -Volume = 11258.5015 ----------------- Step 1110000 ----- CPU = 6046.2233 (sec) ---------------- -TotEng = -3302.9750 KinEng = 648.5689 Temp = 300.5268 -PotEng = -3951.5439 E_bond = 0.8309 E_angle = 1.3370 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8344 -E_coul = 27022.5230 E_long = -31739.0693 Press = 289.7278 -Volume = 11136.8494 ----------------- Step 1115000 ----- CPU = 6072.1923 (sec) ---------------- -TotEng = -3323.3904 KinEng = 614.4193 Temp = 284.7030 -PotEng = -3937.8098 E_bond = 0.1780 E_angle = 1.4057 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.0862 -E_coul = 27017.7256 E_long = -31740.2052 Press = 584.8691 -Volume = 10981.9968 ----------------- Step 1120000 ----- CPU = 6097.9834 (sec) ---------------- -TotEng = -3291.2761 KinEng = 618.9428 Temp = 286.7990 -PotEng = -3910.2188 E_bond = 0.1754 E_angle = 1.6738 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.7109 -E_coul = 27114.2288 E_long = -31740.0077 Press = -479.1337 -Volume = 10996.7324 ----------------- Step 1125000 ----- CPU = 6125.7631 (sec) ---------------- -TotEng = -3297.9798 KinEng = 663.9065 Temp = 307.6338 -PotEng = -3961.8863 E_bond = 0.3787 E_angle = 1.7815 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.9881 -E_coul = 27048.2562 E_long = -31740.2908 Press = 29.2145 -Volume = 10771.5306 ----------------- Step 1130000 ----- CPU = 6153.5081 (sec) ---------------- -TotEng = -3268.7290 KinEng = 676.8439 Temp = 313.6286 -PotEng = -3945.5729 E_bond = 0.1888 E_angle = 2.1936 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8594 -E_coul = 27033.9263 E_long = -31739.7410 Press = 628.5524 -Volume = 10901.6875 ----------------- Step 1135000 ----- CPU = 6181.1544 (sec) ---------------- -TotEng = -3278.6233 KinEng = 644.8018 Temp = 298.7813 -PotEng = -3923.4251 E_bond = 0.1835 E_angle = 0.6428 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1133 -E_coul = 27102.0400 E_long = -31742.4046 Press = -43.4820 -Volume = 10920.8013 ----------------- Step 1140000 ----- CPU = 6208.7300 (sec) ---------------- -TotEng = -3255.9464 KinEng = 675.5738 Temp = 313.0401 -PotEng = -3931.5202 E_bond = 0.6534 E_angle = 1.0380 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4261 -E_coul = 27102.3728 E_long = -31739.0104 Press = -853.7495 -Volume = 11334.3397 ----------------- Step 1145000 ----- CPU = 6236.3491 (sec) ---------------- -TotEng = -3333.4441 KinEng = 655.8162 Temp = 303.8850 -PotEng = -3989.2603 E_bond = 0.3946 E_angle = 1.3952 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5725 -E_coul = 26976.8198 E_long = -31742.4423 Press = 299.5127 -Volume = 11030.5154 ----------------- Step 1150000 ----- CPU = 6263.6831 (sec) ---------------- -TotEng = -3266.7227 KinEng = 671.3487 Temp = 311.0823 -PotEng = -3938.0713 E_bond = 0.0089 E_angle = 1.7548 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2962 -E_coul = 27046.1581 E_long = -31741.2893 Press = 350.4820 -Volume = 11004.8704 ----------------- Step 1155000 ----- CPU = 6291.4133 (sec) ---------------- -TotEng = -3349.0587 KinEng = 640.8130 Temp = 296.9330 -PotEng = -3989.8717 E_bond = 0.2771 E_angle = 0.3724 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0207 -E_coul = 27018.5002 E_long = -31739.0422 Press = -490.3503 -Volume = 10990.6739 ----------------- Step 1160000 ----- CPU = 6320.0068 (sec) ---------------- -TotEng = -3292.4634 KinEng = 665.8045 Temp = 308.5133 -PotEng = -3958.2679 E_bond = 0.7057 E_angle = 1.0128 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2367 -E_coul = 27041.4203 E_long = -31740.6435 Press = 147.7936 -Volume = 10889.1991 ----------------- Step 1165000 ----- CPU = 6348.0992 (sec) ---------------- -TotEng = -3264.6487 KinEng = 661.5842 Temp = 306.5577 -PotEng = -3926.2329 E_bond = 0.0696 E_angle = 0.9280 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5204 -E_coul = 27081.8202 E_long = -31741.5711 Press = 213.3478 -Volume = 10912.5921 ----------------- Step 1170000 ----- CPU = 6375.9291 (sec) ---------------- -TotEng = -3271.1103 KinEng = 647.0333 Temp = 299.8153 -PotEng = -3918.1436 E_bond = 0.3726 E_angle = 0.3383 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4046 -E_coul = 27142.1745 E_long = -31742.4336 Press = -732.2940 -Volume = 10961.8772 ----------------- Step 1175000 ----- CPU = 6403.0654 (sec) ---------------- -TotEng = -3276.8463 KinEng = 679.2931 Temp = 314.7635 -PotEng = -3956.1394 E_bond = 0.2694 E_angle = 0.4922 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5563 -E_coul = 27084.9777 E_long = -31743.4350 Press = -837.9587 -Volume = 11114.8374 ----------------- Step 1180000 ----- CPU = 6430.1806 (sec) ---------------- -TotEng = -3283.0027 KinEng = 641.0166 Temp = 297.0273 -PotEng = -3924.0193 E_bond = 0.0155 E_angle = 1.6496 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.6535 -E_coul = 27110.0369 E_long = -31738.3748 Press = -749.1566 -Volume = 11230.4745 ----------------- Step 1185000 ----- CPU = 6457.3016 (sec) ---------------- -TotEng = -3258.6016 KinEng = 689.6511 Temp = 319.5630 -PotEng = -3948.2527 E_bond = 0.2917 E_angle = 0.5093 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4661 -E_coul = 27025.6266 E_long = -31743.1464 Press = 443.1918 -Volume = 10992.3074 ----------------- Step 1190000 ----- CPU = 6484.4390 (sec) ---------------- -TotEng = -3329.5598 KinEng = 649.3858 Temp = 300.9054 -PotEng = -3978.9456 E_bond = 0.2473 E_angle = 2.5279 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8340 -E_coul = 27009.1738 E_long = -31739.7286 Press = -359.5583 -Volume = 11242.5436 ----------------- Step 1195000 ----- CPU = 6511.6984 (sec) ---------------- -TotEng = -3291.8085 KinEng = 689.0308 Temp = 319.2756 -PotEng = -3980.8393 E_bond = 0.1927 E_angle = 2.1268 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.3796 -E_coul = 26957.9750 E_long = -31740.5133 Press = 912.1444 -Volume = 10980.7288 +---------------- Step 1100000 ----- CPU = 11920.4572 (sec) ---------------- +TotEng = -3329.5131 KinEng = 646.2058 Temp = 299.4318 +PotEng = -3975.7190 E_bond = 0.3751 E_angle = 0.6949 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6861 +E_coul = 27049.1892 E_long = -31789.6643 Press = 431.0857 +Volume = 11009.1640 +---------------- Step 1105000 ----- CPU = 11971.6396 (sec) ---------------- +TotEng = -3297.2093 KinEng = 665.6420 Temp = 308.4380 +PotEng = -3962.8513 E_bond = 0.2323 E_angle = 0.6521 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.8462 +E_coul = 27026.3313 E_long = -31789.9132 Press = 1005.8304 +Volume = 10978.4645 +---------------- Step 1110000 ----- CPU = 12023.7711 (sec) ---------------- +TotEng = -3326.0860 KinEng = 611.9554 Temp = 283.5613 +PotEng = -3938.0414 E_bond = 0.2102 E_angle = 0.5825 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.0139 +E_coul = 27160.0085 E_long = -31788.8565 Press = -881.8958 +Volume = 11036.3298 +---------------- Step 1115000 ----- CPU = 12075.2245 (sec) ---------------- +TotEng = -3302.4745 KinEng = 652.9833 Temp = 302.5723 +PotEng = -3955.4579 E_bond = 0.2402 E_angle = 0.4046 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3093 +E_coul = 27125.3267 E_long = -31790.7386 Press = -342.8144 +Volume = 10817.4745 +---------------- Step 1120000 ----- CPU = 12127.9585 (sec) ---------------- +TotEng = -3302.3393 KinEng = 626.4723 Temp = 290.2879 +PotEng = -3928.8116 E_bond = 0.3098 E_angle = 1.1179 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7125 +E_coul = 27097.3559 E_long = -31789.3076 Press = 706.4928 +Volume = 10980.1006 +---------------- Step 1125000 ----- CPU = 12184.2998 (sec) ---------------- +TotEng = -3261.6834 KinEng = 655.2455 Temp = 303.6206 +PotEng = -3916.9289 E_bond = 0.2116 E_angle = 0.4098 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4332 +E_coul = 27178.3408 E_long = -31790.3243 Press = -506.5394 +Volume = 10969.1701 +---------------- Step 1130000 ----- CPU = 12240.7663 (sec) ---------------- +TotEng = -3333.3160 KinEng = 657.4198 Temp = 304.6281 +PotEng = -3990.7359 E_bond = 0.0915 E_angle = 0.7908 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.7088 +E_coul = 27007.8900 E_long = -31790.2170 Press = 818.1774 +Volume = 10804.3491 +---------------- Step 1135000 ----- CPU = 12297.9313 (sec) ---------------- +TotEng = -3293.4935 KinEng = 652.5754 Temp = 302.3833 +PotEng = -3946.0689 E_bond = 0.3279 E_angle = 0.6116 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9565 +E_coul = 27066.7005 E_long = -31789.6654 Press = 705.7305 +Volume = 10963.1301 +---------------- Step 1140000 ----- CPU = 12353.7357 (sec) ---------------- +TotEng = -3253.5527 KinEng = 652.6359 Temp = 302.4114 +PotEng = -3906.1886 E_bond = 0.1476 E_angle = 1.3427 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7352 +E_coul = 27153.7500 E_long = -31788.1639 Press = -64.6280 +Volume = 11139.0065 +---------------- Step 1145000 ----- CPU = 12409.3325 (sec) ---------------- +TotEng = -3244.2093 KinEng = 658.7013 Temp = 305.2219 +PotEng = -3902.9106 E_bond = 0.1922 E_angle = 0.8045 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4129 +E_coul = 27174.7837 E_long = -31786.1039 Press = -342.7441 +Volume = 11080.9719 +---------------- Step 1150000 ----- CPU = 12464.5100 (sec) ---------------- +TotEng = -3243.6468 KinEng = 676.0547 Temp = 313.2629 +PotEng = -3919.7016 E_bond = 0.1163 E_angle = 0.5388 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6728 +E_coul = 27145.3044 E_long = -31789.3339 Press = -47.5461 +Volume = 10958.4529 +---------------- Step 1155000 ----- CPU = 12520.5024 (sec) ---------------- +TotEng = -3237.9549 KinEng = 627.2573 Temp = 290.6517 +PotEng = -3865.2121 E_bond = 0.1438 E_angle = 0.3854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7610 +E_coul = 27174.9417 E_long = -31786.4440 Press = 724.7162 +Volume = 11150.0025 +---------------- Step 1160000 ----- CPU = 12577.1812 (sec) ---------------- +TotEng = -3341.9519 KinEng = 619.1761 Temp = 286.9071 +PotEng = -3961.1279 E_bond = 0.0734 E_angle = 0.6701 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.7265 +E_coul = 27078.6087 E_long = -31789.2067 Press = 118.0856 +Volume = 10887.5753 +---------------- Step 1165000 ----- CPU = 12632.9014 (sec) ---------------- +TotEng = -3351.6910 KinEng = 644.5478 Temp = 298.6636 +PotEng = -3996.2388 E_bond = 0.1927 E_angle = 0.5259 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4988 +E_coul = 27045.6177 E_long = -31788.0738 Press = -270.8636 +Volume = 10868.0962 +---------------- Step 1170000 ----- CPU = 12688.4121 (sec) ---------------- +TotEng = -3308.3621 KinEng = 647.4077 Temp = 299.9888 +PotEng = -3955.7698 E_bond = 0.2955 E_angle = 0.7559 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.6785 +E_coul = 27044.8008 E_long = -31785.3005 Press = 583.9736 +Volume = 10900.5697 +---------------- Step 1175000 ----- CPU = 12743.5800 (sec) ---------------- +TotEng = -3292.6550 KinEng = 641.9136 Temp = 297.4430 +PotEng = -3934.5686 E_bond = 0.1344 E_angle = 0.4073 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3331 +E_coul = 27143.2428 E_long = -31787.6861 Press = -419.5186 +Volume = 10950.0360 +---------------- Step 1180000 ----- CPU = 12799.2235 (sec) ---------------- +TotEng = -3221.6591 KinEng = 663.2007 Temp = 307.3068 +PotEng = -3884.8598 E_bond = 0.2586 E_angle = 0.8606 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.1240 +E_coul = 27193.8069 E_long = -31788.9100 Press = -406.0614 +Volume = 11184.2677 +---------------- Step 1185000 ----- CPU = 12853.9971 (sec) ---------------- +TotEng = -3296.6864 KinEng = 647.5696 Temp = 300.0638 +PotEng = -3944.2559 E_bond = 0.1774 E_angle = 0.5596 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9442 +E_coul = 27127.8147 E_long = -31785.7518 Press = -640.1528 +Volume = 11031.7913 +---------------- Step 1190000 ----- CPU = 12910.5523 (sec) ---------------- +TotEng = -3337.3375 KinEng = 646.0389 Temp = 299.3545 +PotEng = -3983.3765 E_bond = 0.1028 E_angle = 0.8640 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0781 +E_coul = 27039.4507 E_long = -31789.8721 Press = 264.1346 +Volume = 10912.9197 +---------------- Step 1195000 ----- CPU = 12965.8801 (sec) ---------------- +TotEng = -3326.2564 KinEng = 678.0113 Temp = 314.1695 +PotEng = -4004.2677 E_bond = 0.2149 E_angle = 0.3335 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1338 +E_coul = 27027.3984 E_long = -31790.3484 Press = -88.3262 +Volume = 10973.8283 adapt lambda = 0.6 q1 = -0.144 q2 = 0.036 ----------------- Step 1200000 ----- CPU = 6539.5106 (sec) ---------------- -TotEng = -3340.0813 KinEng = 651.1782 Temp = 301.7359 -PotEng = -3991.2595 E_bond = 0.0610 E_angle = 0.8759 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8447 -E_coul = 26946.0749 E_long = -31741.1159 Press = 669.6526 -Volume = 11097.8786 ----------------- Step 1205000 ----- CPU = 6565.3581 (sec) ---------------- -TotEng = -3332.4495 KinEng = 651.0410 Temp = 301.6723 -PotEng = -3983.4905 E_bond = 0.4455 E_angle = 1.1936 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4299 -E_coul = 26993.6187 E_long = -31742.1781 Press = -82.3029 -Volume = 10933.4293 ----------------- Step 1210000 ----- CPU = 6590.7797 (sec) ---------------- -TotEng = -3366.7074 KinEng = 627.9388 Temp = 290.9675 -PotEng = -3994.6463 E_bond = 0.4592 E_angle = 1.3608 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5754 -E_coul = 26986.8920 E_long = -31743.9336 Press = 319.8718 -Volume = 10872.3084 ----------------- Step 1215000 ----- CPU = 6616.8552 (sec) ---------------- -TotEng = -3348.5612 KinEng = 630.6632 Temp = 292.2299 -PotEng = -3979.2245 E_bond = 0.0912 E_angle = 0.9799 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4426 -E_coul = 27031.9707 E_long = -31743.7090 Press = -901.7494 -Volume = 11192.4103 ----------------- Step 1220000 ----- CPU = 6642.6289 (sec) ---------------- -TotEng = -3326.4476 KinEng = 642.4740 Temp = 297.7026 -PotEng = -3968.9216 E_bond = 0.6497 E_angle = 1.2762 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1579 -E_coul = 27040.8864 E_long = -31741.8918 Press = -414.1583 -Volume = 11011.7590 ----------------- Step 1225000 ----- CPU = 6669.8260 (sec) ---------------- -TotEng = -3313.4410 KinEng = 637.1978 Temp = 295.2578 -PotEng = -3950.6389 E_bond = 0.1380 E_angle = 1.6805 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1282 -E_coul = 27048.9013 E_long = -31740.4869 Press = -640.1059 -Volume = 11387.1322 ----------------- Step 1230000 ----- CPU = 6697.4622 (sec) ---------------- -TotEng = -3341.9089 KinEng = 646.1536 Temp = 299.4077 -PotEng = -3988.0625 E_bond = 0.1589 E_angle = 1.4546 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3037 -E_coul = 26984.5350 E_long = -31742.5146 Press = 158.0704 -Volume = 11083.8826 ----------------- Step 1235000 ----- CPU = 6725.1871 (sec) ---------------- -TotEng = -3320.9957 KinEng = 658.7408 Temp = 305.2402 -PotEng = -3979.7365 E_bond = 0.2131 E_angle = 1.0962 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1157 -E_coul = 26987.1061 E_long = -31739.2675 Press = 251.7259 -Volume = 11075.6234 ----------------- Step 1240000 ----- CPU = 6752.4733 (sec) ---------------- -TotEng = -3272.6823 KinEng = 648.9115 Temp = 300.6856 -PotEng = -3921.5938 E_bond = 0.1256 E_angle = 1.3533 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1112 -E_coul = 27083.9984 E_long = -31741.1823 Press = 23.2190 -Volume = 11080.3345 ----------------- Step 1245000 ----- CPU = 6780.0400 (sec) ---------------- -TotEng = -3325.8414 KinEng = 616.3810 Temp = 285.6120 -PotEng = -3942.2224 E_bond = 0.1924 E_angle = 2.0046 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.6314 -E_coul = 26991.9598 E_long = -31742.0105 Press = 1459.0501 -Volume = 10851.3297 ----------------- Step 1250000 ----- CPU = 6807.7188 (sec) ---------------- -TotEng = -3270.9883 KinEng = 679.7603 Temp = 314.9800 -PotEng = -3950.7486 E_bond = 0.4275 E_angle = 0.8154 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8884 -E_coul = 27052.4303 E_long = -31740.3102 Press = -113.4267 -Volume = 11096.7711 ----------------- Step 1255000 ----- CPU = 6835.0183 (sec) ---------------- -TotEng = -3317.5900 KinEng = 646.1773 Temp = 299.4186 -PotEng = -3963.7673 E_bond = 0.2347 E_angle = 1.8932 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.0596 -E_coul = 26970.1727 E_long = -31740.1274 Press = 597.8603 -Volume = 11215.0282 ----------------- Step 1260000 ----- CPU = 6862.4211 (sec) ---------------- -TotEng = -3328.3876 KinEng = 639.6225 Temp = 296.3813 -PotEng = -3968.0101 E_bond = 0.4655 E_angle = 2.0773 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.0611 -E_coul = 27016.3441 E_long = -31738.9580 Press = 317.0501 -Volume = 10974.9001 ----------------- Step 1265000 ----- CPU = 6889.5190 (sec) ---------------- -TotEng = -3229.3986 KinEng = 673.1428 Temp = 311.9136 -PotEng = -3902.5414 E_bond = 0.5949 E_angle = 1.0042 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2829 -E_coul = 27073.9794 E_long = -31741.4029 Press = 661.4470 -Volume = 10975.1707 ----------------- Step 1270000 ----- CPU = 6918.1240 (sec) ---------------- -TotEng = -3356.8835 KinEng = 642.7307 Temp = 297.8216 -PotEng = -3999.6141 E_bond = 0.2573 E_angle = 2.3329 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.3600 -E_coul = 27004.8076 E_long = -31745.3720 Press = -168.2214 -Volume = 10813.7198 ----------------- Step 1275000 ----- CPU = 6945.4208 (sec) ---------------- -TotEng = -3281.3893 KinEng = 639.3542 Temp = 296.2570 -PotEng = -3920.7436 E_bond = 0.2269 E_angle = 2.5395 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4750 -E_coul = 27104.6352 E_long = -31740.6202 Press = -533.3218 -Volume = 10989.6413 ----------------- Step 1280000 ----- CPU = 6973.1693 (sec) ---------------- -TotEng = -3334.2023 KinEng = 646.3559 Temp = 299.5014 -PotEng = -3980.5582 E_bond = 0.3829 E_angle = 1.8949 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0273 -E_coul = 27014.3144 E_long = -31742.1777 Press = -150.8644 -Volume = 10953.2265 ----------------- Step 1285000 ----- CPU = 7000.5771 (sec) ---------------- -TotEng = -3291.0439 KinEng = 682.5176 Temp = 316.2576 -PotEng = -3973.5615 E_bond = 0.5953 E_angle = 1.4313 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4588 -E_coul = 26982.4908 E_long = -31740.5377 Press = 539.4951 -Volume = 11085.1183 ----------------- Step 1290000 ----- CPU = 7027.3590 (sec) ---------------- -TotEng = -3251.8250 KinEng = 675.2891 Temp = 312.9081 -PotEng = -3927.1141 E_bond = 0.7790 E_angle = 1.2937 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5115 -E_coul = 27064.0975 E_long = -31740.7958 Press = 296.1572 -Volume = 11114.1048 ----------------- Step 1295000 ----- CPU = 7054.6279 (sec) ---------------- -TotEng = -3353.9002 KinEng = 642.3720 Temp = 297.6554 -PotEng = -3996.2721 E_bond = 0.8201 E_angle = 0.7600 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.9011 -E_coul = 26985.0693 E_long = -31742.8226 Press = -155.4115 -Volume = 10922.5982 +---------------- Step 1200000 ----- CPU = 13021.2107 (sec) ---------------- +TotEng = -3256.6252 KinEng = 660.6439 Temp = 306.1220 +PotEng = -3917.2691 E_bond = 0.0970 E_angle = 1.1689 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.7540 +E_coul = 27150.5435 E_long = -31788.8324 Press = -462.5482 +Volume = 11059.5417 +---------------- Step 1205000 ----- CPU = 13073.2878 (sec) ---------------- +TotEng = -3396.3556 KinEng = 638.6959 Temp = 295.9520 +PotEng = -4035.0515 E_bond = 0.6105 E_angle = 0.5084 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.4634 +E_coul = 26951.8479 E_long = -31789.4817 Press = 297.5952 +Volume = 11073.2029 +---------------- Step 1210000 ----- CPU = 13123.5089 (sec) ---------------- +TotEng = -3370.5999 KinEng = 652.8833 Temp = 302.5260 +PotEng = -4023.4832 E_bond = 0.1685 E_angle = 0.4505 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9455 +E_coul = 26970.8571 E_long = -31786.9048 Press = 140.0345 +Volume = 11134.6889 +---------------- Step 1215000 ----- CPU = 13173.7308 (sec) ---------------- +TotEng = -3309.3005 KinEng = 665.7930 Temp = 308.5080 +PotEng = -3975.0935 E_bond = 0.4426 E_angle = 0.3806 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.9694 +E_coul = 27016.8108 E_long = -31789.6970 Press = 709.4857 +Volume = 11052.8413 +---------------- Step 1220000 ----- CPU = 13224.4456 (sec) ---------------- +TotEng = -3331.2928 KinEng = 653.8265 Temp = 302.9630 +PotEng = -3985.1193 E_bond = 0.4527 E_angle = 0.9881 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8182 +E_coul = 27045.9015 E_long = -31791.2797 Press = 360.3237 +Volume = 10750.8134 +---------------- Step 1225000 ----- CPU = 13279.1130 (sec) ---------------- +TotEng = -3328.3044 KinEng = 620.5341 Temp = 287.5364 +PotEng = -3948.8385 E_bond = 0.1911 E_angle = 0.9412 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1004 +E_coul = 27137.9770 E_long = -31785.0482 Press = -1075.7843 +Volume = 11027.3717 +---------------- Step 1230000 ----- CPU = 13334.6390 (sec) ---------------- +TotEng = -3259.9840 KinEng = 687.7731 Temp = 318.6928 +PotEng = -3947.7571 E_bond = 0.0435 E_angle = 1.1206 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8022 +E_coul = 27098.3715 E_long = -31792.0949 Press = 50.8605 +Volume = 10901.4498 +---------------- Step 1235000 ----- CPU = 13389.8861 (sec) ---------------- +TotEng = -3309.7491 KinEng = 663.1644 Temp = 307.2900 +PotEng = -3972.9135 E_bond = 0.3593 E_angle = 1.8749 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.8260 +E_coul = 27018.1973 E_long = -31790.1710 Press = 1161.0087 +Volume = 10922.7462 +---------------- Step 1240000 ----- CPU = 13445.3650 (sec) ---------------- +TotEng = -3378.3575 KinEng = 632.5971 Temp = 293.1260 +PotEng = -4010.9546 E_bond = 0.0363 E_angle = 1.9845 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4477 +E_coul = 27051.5652 E_long = -31790.9884 Press = -964.4172 +Volume = 11007.4046 +---------------- Step 1245000 ----- CPU = 13501.0790 (sec) ---------------- +TotEng = -3267.7668 KinEng = 640.9079 Temp = 296.9770 +PotEng = -3908.6746 E_bond = 0.0966 E_angle = 0.9336 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2038 +E_coul = 27161.2787 E_long = -31786.1874 Press = -78.6407 +Volume = 10989.8403 +---------------- Step 1250000 ----- CPU = 13557.5252 (sec) ---------------- +TotEng = -3373.5438 KinEng = 623.8125 Temp = 289.0555 +PotEng = -3997.3563 E_bond = 0.3062 E_angle = 0.3654 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.1671 +E_coul = 26961.2685 E_long = -31787.4635 Press = 1734.4942 +Volume = 10676.9971 +---------------- Step 1255000 ----- CPU = 13613.1168 (sec) ---------------- +TotEng = -3269.0284 KinEng = 643.1816 Temp = 298.0305 +PotEng = -3912.2100 E_bond = 0.4308 E_angle = 0.8184 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.7402 +E_coul = 27146.6796 E_long = -31789.8790 Press = -229.9052 +Volume = 11130.0273 +---------------- Step 1260000 ----- CPU = 13667.2587 (sec) ---------------- +TotEng = -3217.4283 KinEng = 648.1402 Temp = 300.3282 +PotEng = -3865.5685 E_bond = 0.0796 E_angle = 1.2912 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.0199 +E_coul = 27217.0086 E_long = -31784.9678 Press = -739.9252 +Volume = 11313.3959 +---------------- Step 1265000 ----- CPU = 13723.3427 (sec) ---------------- +TotEng = -3307.6798 KinEng = 651.3500 Temp = 301.8155 +PotEng = -3959.0298 E_bond = 0.2674 E_angle = 0.5920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9765 +E_coul = 27075.8252 E_long = -31788.6910 Press = -76.7328 +Volume = 11079.6879 +---------------- Step 1270000 ----- CPU = 13778.4337 (sec) ---------------- +TotEng = -3320.7980 KinEng = 625.0853 Temp = 289.6453 +PotEng = -3945.8833 E_bond = 0.3330 E_angle = 1.1980 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0819 +E_coul = 27098.6792 E_long = -31790.1754 Press = -478.8753 +Volume = 11342.2084 +---------------- Step 1275000 ----- CPU = 13833.7250 (sec) ---------------- +TotEng = -3350.0462 KinEng = 648.2259 Temp = 300.3679 +PotEng = -3998.2722 E_bond = 0.8755 E_angle = 0.4862 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9045 +E_coul = 27020.1864 E_long = -31786.7246 Press = 3.6921 +Volume = 10971.6417 +---------------- Step 1280000 ----- CPU = 13887.8428 (sec) ---------------- +TotEng = -3296.2481 KinEng = 688.2845 Temp = 318.9298 +PotEng = -3984.5325 E_bond = 0.2626 E_angle = 1.7364 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8728 +E_coul = 27073.7874 E_long = -31791.1917 Press = -92.5969 +Volume = 11000.8071 +---------------- Step 1285000 ----- CPU = 13942.4327 (sec) ---------------- +TotEng = -3238.4658 KinEng = 658.7887 Temp = 305.2624 +PotEng = -3897.2546 E_bond = 0.7083 E_angle = 1.8761 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6622 +E_coul = 27142.4810 E_long = -31787.9822 Press = 327.0789 +Volume = 11096.7753 +---------------- Step 1290000 ----- CPU = 13996.5881 (sec) ---------------- +TotEng = -3265.1976 KinEng = 676.8353 Temp = 313.6246 +PotEng = -3942.0328 E_bond = 1.0306 E_angle = 0.7597 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6843 +E_coul = 27120.9468 E_long = -31789.4542 Press = -599.0186 +Volume = 11161.8387 +---------------- Step 1295000 ----- CPU = 14052.8587 (sec) ---------------- +TotEng = -3269.2855 KinEng = 641.5182 Temp = 297.2597 +PotEng = -3910.8037 E_bond = 0.0656 E_angle = 2.1198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1584 +E_coul = 27185.9686 E_long = -31787.1160 Press = -959.3825 +Volume = 11211.9888 adapt lambda = 0.65 q1 = -0.156 q2 = 0.039 ----------------- Step 1300000 ----- CPU = 7081.7022 (sec) ---------------- -TotEng = -3321.4253 KinEng = 616.1819 Temp = 285.5197 -PotEng = -3937.6072 E_bond = 0.7222 E_angle = 0.9021 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5425 -E_coul = 27048.5340 E_long = -31741.3080 Press = 97.0778 -Volume = 11066.1574 ----------------- Step 1305000 ----- CPU = 7107.4778 (sec) ---------------- -TotEng = -3274.6335 KinEng = 668.3755 Temp = 309.7046 -PotEng = -3943.0090 E_bond = 0.4478 E_angle = 0.4106 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9049 -E_coul = 27053.2858 E_long = -31740.0580 Press = -203.3015 -Volume = 11140.2237 ----------------- Step 1310000 ----- CPU = 7132.4319 (sec) ---------------- -TotEng = -3370.2664 KinEng = 628.2346 Temp = 291.1045 -PotEng = -3998.5010 E_bond = 0.5991 E_angle = 2.0384 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0634 -E_coul = 26963.9064 E_long = -31744.1083 Press = 227.3852 -Volume = 10996.5411 ----------------- Step 1315000 ----- CPU = 7157.6727 (sec) ---------------- -TotEng = -3264.9503 KinEng = 684.6398 Temp = 317.2410 -PotEng = -3949.5901 E_bond = 0.5734 E_angle = 0.5974 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5418 -E_coul = 27047.0065 E_long = -31740.3091 Press = -53.8572 -Volume = 11116.2122 ----------------- Step 1320000 ----- CPU = 7183.4361 (sec) ---------------- -TotEng = -3325.3337 KinEng = 636.7933 Temp = 295.0704 -PotEng = -3962.1270 E_bond = 0.2803 E_angle = 2.0851 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8307 -E_coul = 27025.5524 E_long = -31741.8756 Press = -195.2843 -Volume = 11173.1478 ----------------- Step 1325000 ----- CPU = 7210.6033 (sec) ---------------- -TotEng = -3300.4001 KinEng = 639.7867 Temp = 296.4574 -PotEng = -3940.1868 E_bond = 0.2963 E_angle = 1.8925 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5225 -E_coul = 27082.1558 E_long = -31742.0539 Press = 50.2610 -Volume = 10786.1861 ----------------- Step 1330000 ----- CPU = 7238.4087 (sec) ---------------- -TotEng = -3384.0093 KinEng = 621.2372 Temp = 287.8622 -PotEng = -4005.2465 E_bond = 0.8196 E_angle = 1.5734 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.0943 -E_coul = 27042.6773 E_long = -31742.4111 Press = -1875.4813 -Volume = 11274.2162 ----------------- Step 1335000 ----- CPU = 7265.2498 (sec) ---------------- -TotEng = -3379.5408 KinEng = 620.2135 Temp = 287.3878 -PotEng = -3999.7543 E_bond = 0.7096 E_angle = 1.2435 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8161 -E_coul = 26991.7451 E_long = -31742.2687 Press = -385.1466 -Volume = 11005.2815 ----------------- Step 1340000 ----- CPU = 7292.3773 (sec) ---------------- -TotEng = -3342.6837 KinEng = 615.6947 Temp = 285.2940 -PotEng = -3958.3785 E_bond = 1.3046 E_angle = 0.2929 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.7517 -E_coul = 27103.2124 E_long = -31740.9400 Press = -1508.7013 -Volume = 11084.7566 ----------------- Step 1345000 ----- CPU = 7319.4717 (sec) ---------------- -TotEng = -3254.9318 KinEng = 641.8017 Temp = 297.3911 -PotEng = -3896.7335 E_bond = 0.4114 E_angle = 1.3944 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5930 -E_coul = 27113.6942 E_long = -31740.8265 Press = 85.3338 -Volume = 11105.3733 ----------------- Step 1350000 ----- CPU = 7346.8002 (sec) ---------------- -TotEng = -3353.8719 KinEng = 623.4506 Temp = 288.8878 -PotEng = -3977.3225 E_bond = 0.3949 E_angle = 2.2115 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6491 -E_coul = 26981.3783 E_long = -31738.9563 Press = 393.6827 -Volume = 10803.9330 ----------------- Step 1355000 ----- CPU = 7374.2784 (sec) ---------------- -TotEng = -3325.7905 KinEng = 644.2732 Temp = 298.5363 -PotEng = -3970.0637 E_bond = 1.1333 E_angle = 0.9280 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7748 -E_coul = 27005.6327 E_long = -31740.5324 Press = 189.4937 -Volume = 10958.5523 ----------------- Step 1360000 ----- CPU = 7401.2690 (sec) ---------------- -TotEng = -3217.7528 KinEng = 665.2754 Temp = 308.2681 -PotEng = -3883.0283 E_bond = 0.2456 E_angle = 2.5143 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8235 -E_coul = 27074.7950 E_long = -31741.4068 Press = 1267.1332 -Volume = 11096.0444 ----------------- Step 1365000 ----- CPU = 7428.6513 (sec) ---------------- -TotEng = -3309.0672 KinEng = 657.0867 Temp = 304.4737 -PotEng = -3966.1539 E_bond = 1.0764 E_angle = 2.5280 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1531 -E_coul = 27026.3574 E_long = -31743.2688 Press = 260.0508 -Volume = 10885.6848 ----------------- Step 1370000 ----- CPU = 7455.7218 (sec) ---------------- -TotEng = -3275.1721 KinEng = 633.6952 Temp = 293.6348 -PotEng = -3908.8673 E_bond = 0.6948 E_angle = 1.8737 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.2418 -E_coul = 27136.3623 E_long = -31741.0399 Press = -744.9744 -Volume = 11058.0309 ----------------- Step 1375000 ----- CPU = 7483.3550 (sec) ---------------- -TotEng = -3288.6133 KinEng = 674.6234 Temp = 312.5997 -PotEng = -3963.2367 E_bond = 0.3221 E_angle = 1.3543 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2978 -E_coul = 27022.4542 E_long = -31742.6652 Press = 414.0321 -Volume = 10907.3052 ----------------- Step 1380000 ----- CPU = 7510.9944 (sec) ---------------- -TotEng = -3300.0933 KinEng = 657.6485 Temp = 304.7340 -PotEng = -3957.7418 E_bond = 1.2502 E_angle = 2.1792 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7074 -E_coul = 27019.1938 E_long = -31743.0723 Press = 496.9406 -Volume = 10814.6858 ----------------- Step 1385000 ----- CPU = 7538.2610 (sec) ---------------- -TotEng = -3319.5000 KinEng = 635.0022 Temp = 294.2404 -PotEng = -3954.5022 E_bond = 0.5196 E_angle = 1.3701 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.0025 -E_coul = 27062.0784 E_long = -31743.4728 Press = -308.8739 -Volume = 11112.3503 ----------------- Step 1390000 ----- CPU = 7565.3347 (sec) ---------------- -TotEng = -3318.3020 KinEng = 643.8400 Temp = 298.3356 -PotEng = -3962.1420 E_bond = 1.1680 E_angle = 1.1490 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.4492 -E_coul = 27054.9531 E_long = -31740.8614 Press = -473.0017 -Volume = 10942.5218 ----------------- Step 1395000 ----- CPU = 7592.3910 (sec) ---------------- -TotEng = -3239.3674 KinEng = 643.7258 Temp = 298.2827 -PotEng = -3883.0932 E_bond = 0.2258 E_angle = 1.4860 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.9650 -E_coul = 27175.4138 E_long = -31741.1838 Press = -839.8894 -Volume = 11113.0638 +---------------- Step 1300000 ----- CPU = 14108.0438 (sec) ---------------- +TotEng = -3321.6480 KinEng = 646.8657 Temp = 299.7376 +PotEng = -3968.5137 E_bond = 0.8177 E_angle = 0.8770 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3898 +E_coul = 27069.5036 E_long = -31790.1017 Press = -32.5583 +Volume = 10948.9802 +---------------- Step 1305000 ----- CPU = 14159.3408 (sec) ---------------- +TotEng = -3319.8377 KinEng = 623.0280 Temp = 288.6920 +PotEng = -3942.8658 E_bond = 0.1130 E_angle = 1.6784 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9540 +E_coul = 27105.2517 E_long = -31789.8629 Press = -91.4352 +Volume = 11036.9573 +---------------- Step 1310000 ----- CPU = 14210.3525 (sec) ---------------- +TotEng = -3281.3536 KinEng = 642.9095 Temp = 297.9044 +PotEng = -3924.2631 E_bond = 0.4002 E_angle = 1.5112 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.5152 +E_coul = 27160.5249 E_long = -31792.2146 Press = -512.8431 +Volume = 10898.9240 +---------------- Step 1315000 ----- CPU = 14261.2196 (sec) ---------------- +TotEng = -3350.3880 KinEng = 617.6906 Temp = 286.2188 +PotEng = -3968.0786 E_bond = 0.5968 E_angle = 1.1403 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.0144 +E_coul = 27034.2095 E_long = -31783.0396 Press = 353.7070 +Volume = 11136.4052 +---------------- Step 1320000 ----- CPU = 14312.2473 (sec) ---------------- +TotEng = -3313.1777 KinEng = 606.5544 Temp = 281.0586 +PotEng = -3919.7321 E_bond = 0.4877 E_angle = 0.6819 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7117 +E_coul = 27169.9763 E_long = -31784.5898 Press = -700.0487 +Volume = 10889.7877 +---------------- Step 1325000 ----- CPU = 14369.1072 (sec) ---------------- +TotEng = -3305.3461 KinEng = 647.0726 Temp = 299.8335 +PotEng = -3952.4187 E_bond = 0.9115 E_angle = 1.9705 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.0824 +E_coul = 27062.9280 E_long = -31786.3111 Press = 574.4174 +Volume = 10764.4057 +---------------- Step 1330000 ----- CPU = 14424.7229 (sec) ---------------- +TotEng = -3327.6654 KinEng = 618.5120 Temp = 286.5994 +PotEng = -3946.1774 E_bond = 0.9704 E_angle = 1.3114 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2318 +E_coul = 27147.9869 E_long = -31786.6779 Press = -814.2627 +Volume = 10986.7334 +---------------- Step 1335000 ----- CPU = 14481.2105 (sec) ---------------- +TotEng = -3314.6029 KinEng = 658.4166 Temp = 305.0900 +PotEng = -3973.0195 E_bond = 0.7976 E_angle = 1.7159 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4581 +E_coul = 27117.7722 E_long = -31790.7633 Press = -822.9183 +Volume = 10877.3485 +---------------- Step 1340000 ----- CPU = 14536.0535 (sec) ---------------- +TotEng = -3299.3356 KinEng = 657.7791 Temp = 304.7945 +PotEng = -3957.1147 E_bond = 1.1083 E_angle = 0.9294 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5528 +E_coul = 27109.8847 E_long = -31790.5899 Press = -261.0319 +Volume = 10989.2763 +---------------- Step 1345000 ----- CPU = 14590.9873 (sec) ---------------- +TotEng = -3302.6584 KinEng = 632.3764 Temp = 293.0237 +PotEng = -3935.0348 E_bond = 0.4296 E_angle = 2.6252 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6121 +E_coul = 27120.8340 E_long = -31790.5357 Press = -143.5464 +Volume = 10881.6753 +---------------- Step 1350000 ----- CPU = 14648.3612 (sec) ---------------- +TotEng = -3330.7799 KinEng = 631.0968 Temp = 292.4308 +PotEng = -3961.8767 E_bond = 0.5033 E_angle = 2.3614 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2036 +E_coul = 27107.5296 E_long = -31790.4745 Press = -797.7266 +Volume = 11175.3592 +---------------- Step 1355000 ----- CPU = 14703.8921 (sec) ---------------- +TotEng = -3305.2266 KinEng = 666.1170 Temp = 308.6581 +PotEng = -3971.3436 E_bond = 0.3713 E_angle = 1.5838 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3037 +E_coul = 27073.7658 E_long = -31787.3682 Press = -513.0996 +Volume = 11172.3515 +---------------- Step 1360000 ----- CPU = 14759.9593 (sec) ---------------- +TotEng = -3351.9109 KinEng = 626.1190 Temp = 290.1242 +PotEng = -3978.0299 E_bond = 0.4412 E_angle = 2.7623 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8199 +E_coul = 27006.7123 E_long = -31789.7655 Press = 869.3099 +Volume = 10961.2347 +---------------- Step 1365000 ----- CPU = 14816.3380 (sec) ---------------- +TotEng = -3307.4043 KinEng = 638.2493 Temp = 295.7451 +PotEng = -3945.6537 E_bond = 0.4697 E_angle = 2.0788 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0866 +E_coul = 27109.3652 E_long = -31790.6540 Press = 80.6579 +Volume = 10893.2776 +---------------- Step 1370000 ----- CPU = 14871.6695 (sec) ---------------- +TotEng = -3294.7371 KinEng = 642.8158 Temp = 297.8610 +PotEng = -3937.5528 E_bond = 0.9157 E_angle = 2.7963 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.3182 +E_coul = 27166.1930 E_long = -31789.7760 Press = -1174.0647 +Volume = 11118.2477 +---------------- Step 1375000 ----- CPU = 14927.9335 (sec) ---------------- +TotEng = -3296.2484 KinEng = 633.8685 Temp = 293.7151 +PotEng = -3930.1168 E_bond = 0.4858 E_angle = 2.7156 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4561 +E_coul = 27107.6459 E_long = -31793.4203 Press = 228.1371 +Volume = 11018.0266 +---------------- Step 1380000 ----- CPU = 14982.1305 (sec) ---------------- +TotEng = -3298.0451 KinEng = 670.0135 Temp = 310.4636 +PotEng = -3968.0586 E_bond = 1.1503 E_angle = 2.7881 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0256 +E_coul = 27043.4166 E_long = -31788.4392 Press = 300.7269 +Volume = 11090.4714 +---------------- Step 1385000 ----- CPU = 15037.2135 (sec) ---------------- +TotEng = -3239.1597 KinEng = 663.6200 Temp = 307.5011 +PotEng = -3902.7797 E_bond = 0.2580 E_angle = 3.4327 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4510 +E_coul = 27170.1079 E_long = -31789.0293 Press = -87.9011 +Volume = 10910.7064 +---------------- Step 1390000 ----- CPU = 15092.2396 (sec) ---------------- +TotEng = -3299.2791 KinEng = 658.1826 Temp = 304.9815 +PotEng = -3957.4617 E_bond = 0.1277 E_angle = 3.8910 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3072 +E_coul = 27064.2504 E_long = -31788.0379 Press = 244.9563 +Volume = 10960.0833 +---------------- Step 1395000 ----- CPU = 15147.7542 (sec) ---------------- +TotEng = -3222.8583 KinEng = 656.0376 Temp = 303.9876 +PotEng = -3878.8959 E_bond = 0.1238 E_angle = 3.7461 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7134 +E_coul = 27172.4780 E_long = -31789.9572 Press = 846.0042 +Volume = 10727.7675 adapt lambda = 0.7 q1 = -0.168 q2 = 0.042 ----------------- Step 1400000 ----- CPU = 7619.1973 (sec) ---------------- -TotEng = -3337.7955 KinEng = 637.1956 Temp = 295.2568 -PotEng = -3974.9912 E_bond = 0.8375 E_angle = 1.7703 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.1046 -E_coul = 26993.2408 E_long = -31740.9443 Press = 349.6955 -Volume = 10980.2158 ----------------- Step 1405000 ----- CPU = 7645.1213 (sec) ---------------- -TotEng = -3295.4581 KinEng = 641.5477 Temp = 297.2734 -PotEng = -3937.0059 E_bond = 1.0666 E_angle = 0.9415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1260 -E_coul = 27069.7397 E_long = -31742.8797 Press = 372.2692 -Volume = 10779.2018 ----------------- Step 1410000 ----- CPU = 7670.9594 (sec) ---------------- -TotEng = -3262.0895 KinEng = 653.9556 Temp = 303.0229 -PotEng = -3916.0451 E_bond = 0.5347 E_angle = 1.5145 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.7181 -E_coul = 27094.0218 E_long = -31740.8342 Press = -258.1934 -Volume = 11108.8752 ----------------- Step 1415000 ----- CPU = 7696.4869 (sec) ---------------- -TotEng = -3246.9479 KinEng = 666.6781 Temp = 308.9181 -PotEng = -3913.6260 E_bond = 0.6594 E_angle = 2.6786 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0275 -E_coul = 27107.2779 E_long = -31741.2694 Press = -10.4779 -Volume = 10979.6389 ----------------- Step 1420000 ----- CPU = 7721.8645 (sec) ---------------- -TotEng = -3272.3248 KinEng = 686.1649 Temp = 317.9477 -PotEng = -3958.4898 E_bond = 0.9351 E_angle = 1.2596 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2028 -E_coul = 27017.2667 E_long = -31743.1540 Press = 417.9996 -Volume = 11046.4489 ----------------- Step 1425000 ----- CPU = 7749.5189 (sec) ---------------- -TotEng = -3325.6657 KinEng = 624.9324 Temp = 289.5744 -PotEng = -3950.5981 E_bond = 0.2500 E_angle = 1.8376 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3781 -E_coul = 27054.8231 E_long = -31742.8868 Press = 428.9249 -Volume = 10659.0913 ----------------- Step 1430000 ----- CPU = 7776.6245 (sec) ---------------- -TotEng = -3258.6240 KinEng = 670.8535 Temp = 310.8528 -PotEng = -3929.4775 E_bond = 0.5970 E_angle = 0.9294 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1838 -E_coul = 27078.8052 E_long = -31740.9930 Press = -293.1907 -Volume = 11318.5857 ----------------- Step 1435000 ----- CPU = 7803.8034 (sec) ---------------- -TotEng = -3342.8828 KinEng = 614.9354 Temp = 284.9421 -PotEng = -3957.8181 E_bond = 0.8371 E_angle = 0.6746 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8162 -E_coul = 27053.6670 E_long = -31743.8130 Press = 418.5909 -Volume = 10642.6422 ----------------- Step 1440000 ----- CPU = 7831.9910 (sec) ---------------- -TotEng = -3259.5780 KinEng = 633.6444 Temp = 293.6113 -PotEng = -3893.2224 E_bond = 1.8787 E_angle = 0.7920 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9942 -E_coul = 27134.2148 E_long = -31743.1021 Press = -33.5964 -Volume = 11150.5285 ----------------- Step 1445000 ----- CPU = 7859.4256 (sec) ---------------- -TotEng = -3318.8487 KinEng = 656.4507 Temp = 304.1790 -PotEng = -3975.2994 E_bond = 0.5759 E_angle = 0.6426 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3072 -E_coul = 27019.3479 E_long = -31741.1729 Press = -119.3736 -Volume = 11075.0817 ----------------- Step 1450000 ----- CPU = 7886.5115 (sec) ---------------- -TotEng = -3328.2958 KinEng = 659.7781 Temp = 305.7208 -PotEng = -3988.0739 E_bond = 1.2488 E_angle = 2.2241 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2080 -E_coul = 27010.1902 E_long = -31739.9450 Press = -641.6638 -Volume = 11073.6466 ----------------- Step 1455000 ----- CPU = 7913.2767 (sec) ---------------- -TotEng = -3328.6969 KinEng = 653.2047 Temp = 302.6749 -PotEng = -3981.9016 E_bond = 0.7461 E_angle = 1.9842 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7060 -E_coul = 27011.9628 E_long = -31744.3007 Press = -100.6374 -Volume = 10926.9422 ----------------- Step 1460000 ----- CPU = 7940.4736 (sec) ---------------- -TotEng = -3263.7893 KinEng = 631.4495 Temp = 292.5942 -PotEng = -3895.2388 E_bond = 0.4090 E_angle = 1.2068 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5716 -E_coul = 27063.7415 E_long = -31743.1678 Press = 950.0470 -Volume = 11196.3940 ----------------- Step 1465000 ----- CPU = 7967.0251 (sec) ---------------- -TotEng = -3342.7870 KinEng = 625.7111 Temp = 289.9352 -PotEng = -3968.4981 E_bond = 0.7276 E_angle = 1.7130 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1035 -E_coul = 27023.0020 E_long = -31743.0442 Press = 35.5848 -Volume = 10906.6911 ----------------- Step 1470000 ----- CPU = 7994.1572 (sec) ---------------- -TotEng = -3278.4986 KinEng = 630.0354 Temp = 291.9390 -PotEng = -3908.5339 E_bond = 0.7919 E_angle = 1.7751 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.7906 -E_coul = 27084.3975 E_long = -31740.2891 Press = -317.5109 -Volume = 11427.1024 ----------------- Step 1475000 ----- CPU = 8021.3328 (sec) ---------------- -TotEng = -3380.6273 KinEng = 639.3194 Temp = 296.2409 -PotEng = -4019.9467 E_bond = 0.5352 E_angle = 2.7005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.9826 -E_coul = 26899.6283 E_long = -31738.7933 Press = 447.1146 -Volume = 11230.3227 ----------------- Step 1480000 ----- CPU = 8048.3933 (sec) ---------------- -TotEng = -3414.8441 KinEng = 626.6257 Temp = 290.3590 -PotEng = -4041.4698 E_bond = 0.2896 E_angle = 2.5661 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.4202 -E_coul = 26908.0253 E_long = -31743.7711 Press = 556.1708 -Volume = 10866.7661 ----------------- Step 1485000 ----- CPU = 8075.4557 (sec) ---------------- -TotEng = -3296.4528 KinEng = 658.8590 Temp = 305.2949 -PotEng = -3955.3118 E_bond = 1.3459 E_angle = 0.9571 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.0921 -E_coul = 26990.9891 E_long = -31741.6960 Press = 1448.8294 -Volume = 10806.8348 ----------------- Step 1490000 ----- CPU = 8102.8401 (sec) ---------------- -TotEng = -3283.4419 KinEng = 668.7475 Temp = 309.8770 -PotEng = -3952.1894 E_bond = 1.2833 E_angle = 2.2137 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2051 -E_coul = 27046.5012 E_long = -31742.3927 Press = 628.9855 -Volume = 10718.0288 ----------------- Step 1495000 ----- CPU = 8131.1825 (sec) ---------------- -TotEng = -3249.3485 KinEng = 652.1038 Temp = 302.1648 -PotEng = -3901.4523 E_bond = 0.7830 E_angle = 1.3550 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8364 -E_coul = 27089.7113 E_long = -31742.1380 Press = 130.3557 -Volume = 11122.7210 +---------------- Step 1400000 ----- CPU = 15202.7450 (sec) ---------------- +TotEng = -3269.6812 KinEng = 647.3587 Temp = 299.9661 +PotEng = -3917.0399 E_bond = 1.9087 E_angle = 2.8773 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5719 +E_coul = 27140.2906 E_long = -31786.6885 Press = -550.2613 +Volume = 11001.7790 +---------------- Step 1405000 ----- CPU = 15254.1717 (sec) ---------------- +TotEng = -3346.8807 KinEng = 653.2341 Temp = 302.6885 +PotEng = -4000.1148 E_bond = 0.7037 E_angle = 3.2854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5089 +E_coul = 27006.4108 E_long = -31791.0236 Press = 623.4440 +Volume = 10892.3807 +---------------- Step 1410000 ----- CPU = 15305.4991 (sec) ---------------- +TotEng = -3260.1744 KinEng = 669.4664 Temp = 310.2101 +PotEng = -3929.6408 E_bond = 0.0948 E_angle = 3.9410 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.1388 +E_coul = 27079.7746 E_long = -31788.5899 Press = 646.2887 +Volume = 11104.6756 +---------------- Step 1415000 ----- CPU = 15355.9174 (sec) ---------------- +TotEng = -3270.8132 KinEng = 666.7085 Temp = 308.9321 +PotEng = -3937.5217 E_bond = 1.6469 E_angle = 1.6193 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.8946 +E_coul = 27135.8132 E_long = -31789.4956 Press = -797.7315 +Volume = 11013.9841 +---------------- Step 1420000 ----- CPU = 15406.1995 (sec) ---------------- +TotEng = -3302.7831 KinEng = 676.4333 Temp = 313.4383 +PotEng = -3979.2164 E_bond = 1.9743 E_angle = 2.3670 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.1703 +E_coul = 27090.3546 E_long = -31791.0827 Press = -687.0794 +Volume = 10957.9493 +---------------- Step 1425000 ----- CPU = 15462.5426 (sec) ---------------- +TotEng = -3281.8301 KinEng = 619.7601 Temp = 287.1777 +PotEng = -3901.5902 E_bond = 0.3814 E_angle = 2.0553 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.5081 +E_coul = 27204.7143 E_long = -31789.2494 Press = -631.3984 +Volume = 10888.7728 +---------------- Step 1430000 ----- CPU = 15516.8079 (sec) ---------------- +TotEng = -3320.3182 KinEng = 650.8550 Temp = 301.5861 +PotEng = -3971.1732 E_bond = 0.8009 E_angle = 0.7620 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8159 +E_coul = 27056.5002 E_long = -31789.0523 Press = -93.0277 +Volume = 11219.9092 +---------------- Step 1435000 ----- CPU = 15569.7553 (sec) ---------------- +TotEng = -3239.8807 KinEng = 633.5551 Temp = 293.5699 +PotEng = -3873.4358 E_bond = 1.4649 E_angle = 1.7433 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4270 +E_coul = 27146.8061 E_long = -31788.8770 Press = 793.3144 +Volume = 11242.5890 +---------------- Step 1440000 ----- CPU = 15624.0299 (sec) ---------------- +TotEng = -3276.7984 KinEng = 638.3550 Temp = 295.7940 +PotEng = -3915.1534 E_bond = 0.5992 E_angle = 3.1616 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0711 +E_coul = 27127.9896 E_long = -31790.9750 Press = 126.7113 +Volume = 11161.8241 +---------------- Step 1445000 ----- CPU = 15678.7742 (sec) ---------------- +TotEng = -3363.1190 KinEng = 630.8634 Temp = 292.3226 +PotEng = -3993.9824 E_bond = 1.4133 E_angle = 2.0890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8875 +E_coul = 27049.1570 E_long = -31792.5293 Press = -681.4970 +Volume = 11146.2994 +---------------- Step 1450000 ----- CPU = 15733.4282 (sec) ---------------- +TotEng = -3343.7654 KinEng = 634.4131 Temp = 293.9675 +PotEng = -3978.1785 E_bond = 0.7532 E_angle = 2.5620 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3602 +E_coul = 27054.4603 E_long = -31791.3142 Press = 36.9465 +Volume = 10974.1857 +---------------- Step 1455000 ----- CPU = 15788.5031 (sec) ---------------- +TotEng = -3350.5305 KinEng = 628.9213 Temp = 291.4228 +PotEng = -3979.4519 E_bond = 0.3162 E_angle = 1.6727 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2243 +E_coul = 27065.5812 E_long = -31788.2463 Press = -63.2590 +Volume = 10969.0691 +---------------- Step 1460000 ----- CPU = 15843.2838 (sec) ---------------- +TotEng = -3266.8435 KinEng = 672.2209 Temp = 311.4864 +PotEng = -3939.0644 E_bond = 0.8068 E_angle = 3.0546 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8066 +E_coul = 27122.9118 E_long = -31787.6441 Press = -381.2844 +Volume = 11011.7387 +---------------- Step 1465000 ----- CPU = 15899.2341 (sec) ---------------- +TotEng = -3280.0231 KinEng = 653.2214 Temp = 302.6826 +PotEng = -3933.2444 E_bond = 0.3462 E_angle = 0.4914 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1351 +E_coul = 27133.1941 E_long = -31787.4112 Press = -736.6832 +Volume = 11127.9101 +---------------- Step 1470000 ----- CPU = 15953.6735 (sec) ---------------- +TotEng = -3312.4636 KinEng = 651.0978 Temp = 301.6986 +PotEng = -3963.5613 E_bond = 1.1106 E_angle = 3.3133 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.2730 +E_coul = 27022.2917 E_long = -31787.5500 Press = 927.6845 +Volume = 10964.0544 +---------------- Step 1475000 ----- CPU = 16009.0159 (sec) ---------------- +TotEng = -3263.5507 KinEng = 647.8129 Temp = 300.1765 +PotEng = -3911.3636 E_bond = 1.4912 E_angle = 2.6568 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 673.1199 +E_coul = 27204.1926 E_long = -31792.8242 Press = -1492.5307 +Volume = 11171.4898 +---------------- Step 1480000 ----- CPU = 16061.2390 (sec) ---------------- +TotEng = -3260.1209 KinEng = 678.0353 Temp = 314.1807 +PotEng = -3938.1562 E_bond = 1.2107 E_angle = 1.9329 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9800 +E_coul = 27100.8151 E_long = -31789.0949 Press = 958.9255 +Volume = 10647.1271 +---------------- Step 1485000 ----- CPU = 16111.3168 (sec) ---------------- +TotEng = -3349.6194 KinEng = 619.2828 Temp = 286.9566 +PotEng = -3968.9023 E_bond = 1.3829 E_angle = 1.8557 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.5568 +E_coul = 27027.8561 E_long = -31788.5538 Press = 527.6567 +Volume = 11048.2329 +---------------- Step 1490000 ----- CPU = 16160.0930 (sec) ---------------- +TotEng = -3333.7489 KinEng = 632.4927 Temp = 293.0776 +PotEng = -3966.2416 E_bond = 1.0831 E_angle = 0.4771 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6380 +E_coul = 27033.6445 E_long = -31791.0842 Press = 1019.3466 +Volume = 10982.4433 +---------------- Step 1495000 ----- CPU = 16209.5400 (sec) ---------------- +TotEng = -3292.8415 KinEng = 642.8206 Temp = 297.8632 +PotEng = -3935.6621 E_bond = 2.3123 E_angle = 1.2462 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.0809 +E_coul = 27065.7845 E_long = -31787.0861 Press = 216.2180 +Volume = 11174.0313 adapt lambda = 0.75 q1 = -0.18 q2 = 0.045 ----------------- Step 1500000 ----- CPU = 8158.4070 (sec) ---------------- -TotEng = -3345.1650 KinEng = 632.5554 Temp = 293.1066 -PotEng = -3977.7203 E_bond = 0.5328 E_angle = 1.2104 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8100 -E_coul = 27021.6915 E_long = -31744.9649 Press = 185.6905 -Volume = 10827.0834 ----------------- Step 1505000 ----- CPU = 8184.2268 (sec) ---------------- -TotEng = -3356.8611 KinEng = 638.5133 Temp = 295.8674 -PotEng = -3995.3744 E_bond = 0.3164 E_angle = 1.4629 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.4904 -E_coul = 26994.2269 E_long = -31741.8709 Press = -274.9885 -Volume = 11011.3832 ----------------- Step 1510000 ----- CPU = 8209.7919 (sec) ---------------- -TotEng = -3264.7092 KinEng = 657.5692 Temp = 304.6973 -PotEng = -3922.2784 E_bond = 0.3041 E_angle = 2.4702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2806 -E_coul = 27111.5082 E_long = -31742.8414 Press = -187.9682 -Volume = 10927.1372 ----------------- Step 1515000 ----- CPU = 8235.2332 (sec) ---------------- -TotEng = -3339.9994 KinEng = 626.8422 Temp = 290.4593 -PotEng = -3966.8416 E_bond = 0.5534 E_angle = 2.0982 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8584 -E_coul = 27026.1277 E_long = -31740.4793 Press = 100.8718 -Volume = 10840.9880 ----------------- Step 1520000 ----- CPU = 8261.0681 (sec) ---------------- -TotEng = -3272.2512 KinEng = 642.9603 Temp = 297.9280 -PotEng = -3915.2115 E_bond = 1.2007 E_angle = 1.3120 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5660 -E_coul = 27052.8958 E_long = -31743.1859 Press = 823.5532 -Volume = 11016.7914 ----------------- Step 1525000 ----- CPU = 8288.8177 (sec) ---------------- -TotEng = -3321.9500 KinEng = 643.5047 Temp = 298.1802 -PotEng = -3965.4547 E_bond = 0.5927 E_angle = 0.3605 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.0272 -E_coul = 26971.4148 E_long = -31741.8498 Press = 772.5237 -Volume = 11110.3218 ----------------- Step 1530000 ----- CPU = 8316.1323 (sec) ---------------- -TotEng = -3360.6554 KinEng = 636.2195 Temp = 294.8045 -PotEng = -3996.8750 E_bond = 0.7981 E_angle = 0.5705 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3867 -E_coul = 26980.3214 E_long = -31743.9517 Press = -152.3108 -Volume = 11006.4919 ----------------- Step 1535000 ----- CPU = 8343.3690 (sec) ---------------- -TotEng = -3313.1967 KinEng = 666.6414 Temp = 308.9011 -PotEng = -3979.8381 E_bond = 1.1262 E_angle = 0.9562 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.8698 -E_coul = 27023.3331 E_long = -31742.1234 Press = -408.2659 -Volume = 11068.0187 ----------------- Step 1540000 ----- CPU = 8371.1064 (sec) ---------------- -TotEng = -3237.3802 KinEng = 658.2338 Temp = 305.0052 -PotEng = -3895.6140 E_bond = 0.4659 E_angle = 2.7845 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.5999 -E_coul = 27173.4730 E_long = -31737.9372 Press = -736.6780 -Volume = 10898.2196 ----------------- Step 1545000 ----- CPU = 8399.1267 (sec) ---------------- -TotEng = -3307.2401 KinEng = 623.6958 Temp = 289.0014 -PotEng = -3930.9359 E_bond = 1.3150 E_angle = 1.6111 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5992 -E_coul = 27052.9134 E_long = -31742.3747 Press = 781.1830 -Volume = 10805.5328 ----------------- Step 1550000 ----- CPU = 8427.0093 (sec) ---------------- -TotEng = -3320.8660 KinEng = 638.9799 Temp = 296.0836 -PotEng = -3959.8460 E_bond = 0.6301 E_angle = 2.1943 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7784 -E_coul = 27060.8622 E_long = -31741.3109 Press = -538.9203 -Volume = 10821.1122 ----------------- Step 1555000 ----- CPU = 8454.2843 (sec) ---------------- -TotEng = -3265.6755 KinEng = 664.3541 Temp = 307.8412 -PotEng = -3930.0296 E_bond = 0.4226 E_angle = 1.9918 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9651 -E_coul = 27084.8721 E_long = -31742.2811 Press = -102.8115 -Volume = 10907.7282 ----------------- Step 1560000 ----- CPU = 8481.6574 (sec) ---------------- -TotEng = -3273.1593 KinEng = 646.0304 Temp = 299.3506 -PotEng = -3919.1897 E_bond = 1.1588 E_angle = 1.1648 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6872 -E_coul = 27078.6705 E_long = -31740.8711 Press = -80.2086 -Volume = 11024.3450 ----------------- Step 1565000 ----- CPU = 8509.3545 (sec) ---------------- -TotEng = -3270.6208 KinEng = 653.2085 Temp = 302.6767 -PotEng = -3923.8292 E_bond = 0.2792 E_angle = 2.7830 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6908 -E_coul = 27037.1409 E_long = -31741.7231 Press = 876.2949 -Volume = 10910.6870 ----------------- Step 1570000 ----- CPU = 8536.5446 (sec) ---------------- -TotEng = -3325.9349 KinEng = 646.3388 Temp = 299.4935 -PotEng = -3972.2736 E_bond = 0.7875 E_angle = 0.5667 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.1741 -E_coul = 26982.3365 E_long = -31743.1385 Press = 425.8262 -Volume = 11124.1749 ----------------- Step 1575000 ----- CPU = 8563.8922 (sec) ---------------- -TotEng = -3311.5706 KinEng = 642.8058 Temp = 297.8564 -PotEng = -3954.3764 E_bond = 0.6817 E_angle = 0.7578 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0048 -E_coul = 27096.4970 E_long = -31740.3177 Press = -1382.2522 -Volume = 11027.7746 ----------------- Step 1580000 ----- CPU = 8591.4701 (sec) ---------------- -TotEng = -3281.9540 KinEng = 684.2291 Temp = 317.0507 -PotEng = -3966.1831 E_bond = 0.5997 E_angle = 0.7839 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0730 -E_coul = 27043.3525 E_long = -31738.9923 Press = -779.9540 -Volume = 11213.6112 ----------------- Step 1585000 ----- CPU = 8619.0329 (sec) ---------------- -TotEng = -3242.8287 KinEng = 648.0810 Temp = 300.3008 -PotEng = -3890.9097 E_bond = 0.7124 E_angle = 0.5087 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.8121 -E_coul = 27185.8677 E_long = -31740.8105 Press = -1184.0377 -Volume = 11293.3578 ----------------- Step 1590000 ----- CPU = 8646.4903 (sec) ---------------- -TotEng = -3277.3748 KinEng = 666.6508 Temp = 308.9054 -PotEng = -3944.0256 E_bond = 0.1946 E_angle = 0.5970 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9631 -E_coul = 27075.3094 E_long = -31742.0898 Press = -449.0253 -Volume = 11087.0834 ----------------- Step 1595000 ----- CPU = 8673.9330 (sec) ---------------- -TotEng = -3263.4050 KinEng = 649.7336 Temp = 301.0665 -PotEng = -3913.1386 E_bond = 0.8400 E_angle = 2.7077 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.8821 -E_coul = 27100.9041 E_long = -31742.4725 Press = 126.2520 -Volume = 10877.9606 +---------------- Step 1500000 ----- CPU = 16258.7198 (sec) ---------------- +TotEng = -3253.8512 KinEng = 642.0039 Temp = 297.4848 +PotEng = -3895.8551 E_bond = 0.7898 E_angle = 1.8483 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8795 +E_coul = 27161.0195 E_long = -31790.3921 Press = 100.4350 +Volume = 11183.3393 +---------------- Step 1505000 ----- CPU = 16303.2275 (sec) ---------------- +TotEng = -3372.2456 KinEng = 622.6435 Temp = 288.5138 +PotEng = -3994.8890 E_bond = 0.2947 E_angle = 0.3971 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1355 +E_coul = 27074.6368 E_long = -31786.3532 Press = -690.9442 +Volume = 10801.7604 +---------------- Step 1510000 ----- CPU = 16350.9727 (sec) ---------------- +TotEng = -3289.5771 KinEng = 649.6323 Temp = 301.0196 +PotEng = -3939.2094 E_bond = 0.8445 E_angle = 1.9723 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5314 +E_coul = 27068.4306 E_long = -31785.9882 Press = 742.7641 +Volume = 11048.4412 +---------------- Step 1515000 ----- CPU = 16403.2225 (sec) ---------------- +TotEng = -3391.7089 KinEng = 596.1450 Temp = 276.2352 +PotEng = -3987.8539 E_bond = 0.9053 E_angle = 2.6316 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5806 +E_coul = 27057.9264 E_long = -31789.8979 Press = -210.8323 +Volume = 10921.1315 +---------------- Step 1520000 ----- CPU = 16455.3199 (sec) ---------------- +TotEng = -3295.8478 KinEng = 644.7565 Temp = 298.7603 +PotEng = -3940.6043 E_bond = 0.6540 E_angle = 1.7050 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0133 +E_coul = 27126.4924 E_long = -31790.4690 Press = -702.4609 +Volume = 11194.0331 +---------------- Step 1525000 ----- CPU = 16509.7985 (sec) ---------------- +TotEng = -3287.6453 KinEng = 663.7507 Temp = 307.5616 +PotEng = -3951.3960 E_bond = 2.0209 E_angle = 1.0455 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0651 +E_coul = 27073.7163 E_long = -31790.2439 Press = 582.4588 +Volume = 10913.6111 +---------------- Step 1530000 ----- CPU = 16565.1297 (sec) ---------------- +TotEng = -3306.8587 KinEng = 691.3843 Temp = 320.3661 +PotEng = -3998.2429 E_bond = 1.2656 E_angle = 1.8074 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4976 +E_coul = 27021.4672 E_long = -31788.2807 Press = 328.6464 +Volume = 10898.2857 +---------------- Step 1535000 ----- CPU = 16619.8402 (sec) ---------------- +TotEng = -3315.6627 KinEng = 652.4577 Temp = 302.3288 +PotEng = -3968.1204 E_bond = 1.4846 E_angle = 1.9827 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9305 +E_coul = 27084.5440 E_long = -31788.0622 Press = 72.9274 +Volume = 10911.6507 +---------------- Step 1540000 ----- CPU = 16674.0322 (sec) ---------------- +TotEng = -3392.0238 KinEng = 627.5269 Temp = 290.7766 +PotEng = -4019.5508 E_bond = 1.1971 E_angle = 2.0675 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4174 +E_coul = 27007.9088 E_long = -31790.1416 Press = -280.6430 +Volume = 11057.3044 +---------------- Step 1545000 ----- CPU = 16729.5434 (sec) ---------------- +TotEng = -3324.4160 KinEng = 632.3369 Temp = 293.0054 +PotEng = -3956.7529 E_bond = 0.4654 E_angle = 2.7653 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.9396 +E_coul = 27100.8028 E_long = -31790.7261 Press = -398.7744 +Volume = 10967.8646 +---------------- Step 1550000 ----- CPU = 16785.7000 (sec) ---------------- +TotEng = -3303.9838 KinEng = 652.7684 Temp = 302.4728 +PotEng = -3956.7522 E_bond = 0.7640 E_angle = 3.5934 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1919 +E_coul = 27095.7623 E_long = -31791.0637 Press = -210.2118 +Volume = 10902.6009 +---------------- Step 1555000 ----- CPU = 16840.6550 (sec) ---------------- +TotEng = -3352.8875 KinEng = 607.7330 Temp = 281.6047 +PotEng = -3960.6205 E_bond = 0.7187 E_angle = 1.0299 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3344 +E_coul = 27108.1226 E_long = -31786.8261 Press = -405.9740 +Volume = 10962.7913 +---------------- Step 1560000 ----- CPU = 16894.7405 (sec) ---------------- +TotEng = -3296.2056 KinEng = 650.1550 Temp = 301.2618 +PotEng = -3946.3606 E_bond = 1.1749 E_angle = 0.7320 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5040 +E_coul = 27129.5792 E_long = -31788.3508 Press = -967.5566 +Volume = 11306.8648 +---------------- Step 1565000 ----- CPU = 16949.3428 (sec) ---------------- +TotEng = -3303.2815 KinEng = 636.6341 Temp = 294.9966 +PotEng = -3939.9157 E_bond = 0.3645 E_angle = 1.1484 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.2246 +E_coul = 27134.8280 E_long = -31790.4812 Press = -607.3587 +Volume = 11224.5961 +---------------- Step 1570000 ----- CPU = 17004.8970 (sec) ---------------- +TotEng = -3335.8073 KinEng = 630.1817 Temp = 292.0068 +PotEng = -3965.9890 E_bond = 0.9466 E_angle = 2.6699 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0401 +E_coul = 27093.6645 E_long = -31789.3101 Press = -230.4578 +Volume = 10777.2797 +---------------- Step 1575000 ----- CPU = 17060.9257 (sec) ---------------- +TotEng = -3249.1458 KinEng = 634.5604 Temp = 294.0357 +PotEng = -3883.7062 E_bond = 2.3473 E_angle = 1.2997 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.4905 +E_coul = 27209.5952 E_long = -31791.4388 Press = -275.1468 +Volume = 10729.8234 +---------------- Step 1580000 ----- CPU = 17116.3898 (sec) ---------------- +TotEng = -3301.1768 KinEng = 667.1705 Temp = 309.1462 +PotEng = -3968.3473 E_bond = 0.7364 E_angle = 1.6666 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.1033 +E_coul = 27100.8210 E_long = -31789.6745 Press = -760.9792 +Volume = 10940.2534 +---------------- Step 1585000 ----- CPU = 17171.3206 (sec) ---------------- +TotEng = -3318.1284 KinEng = 657.8794 Temp = 304.8410 +PotEng = -3976.0077 E_bond = 1.8089 E_angle = 1.5036 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4638 +E_coul = 27032.8795 E_long = -31789.6635 Press = 158.5110 +Volume = 11102.1394 +---------------- Step 1590000 ----- CPU = 17227.0185 (sec) ---------------- +TotEng = -3323.0564 KinEng = 610.8538 Temp = 283.0508 +PotEng = -3933.9103 E_bond = 1.0360 E_angle = 3.6069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1021 +E_coul = 27118.6653 E_long = -31787.3205 Press = 44.7839 +Volume = 10852.4126 +---------------- Step 1595000 ----- CPU = 17282.9571 (sec) ---------------- +TotEng = -3320.9120 KinEng = 670.5533 Temp = 310.7137 +PotEng = -3991.4653 E_bond = 0.4064 E_angle = 1.7033 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2682 +E_coul = 27022.3304 E_long = -31791.1736 Press = 353.2450 +Volume = 11077.3378 adapt lambda = 0.8 q1 = -0.192 q2 = 0.048 ----------------- Step 1600000 ----- CPU = 8701.2761 (sec) ---------------- -TotEng = -3250.7396 KinEng = 669.7291 Temp = 310.3318 -PotEng = -3920.4687 E_bond = 0.6962 E_angle = 0.7018 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.5556 -E_coul = 27171.2796 E_long = -31743.7019 Press = -1665.9809 -Volume = 11195.9641 ----------------- Step 1605000 ----- CPU = 8727.7138 (sec) ---------------- -TotEng = -3282.0729 KinEng = 666.3034 Temp = 308.7445 -PotEng = -3948.3763 E_bond = 0.2207 E_angle = 0.9340 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0397 -E_coul = 27048.7321 E_long = -31743.3027 Press = 245.5216 -Volume = 10827.5646 ----------------- Step 1610000 ----- CPU = 8753.4822 (sec) ---------------- -TotEng = -3220.3464 KinEng = 688.0942 Temp = 318.8416 -PotEng = -3908.4407 E_bond = 0.6464 E_angle = 1.0090 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5504 -E_coul = 27140.8921 E_long = -31742.5385 Press = -583.0791 -Volume = 11056.1303 ----------------- Step 1615000 ----- CPU = 8779.3942 (sec) ---------------- -TotEng = -3297.6174 KinEng = 656.5300 Temp = 304.2158 -PotEng = -3954.1475 E_bond = 0.8971 E_angle = 0.5458 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6595 -E_coul = 27041.0626 E_long = -31742.3124 Press = 179.0412 -Volume = 10993.8499 ----------------- Step 1620000 ----- CPU = 8804.9241 (sec) ---------------- -TotEng = -3338.7885 KinEng = 607.4102 Temp = 281.4552 -PotEng = -3946.1987 E_bond = 0.9123 E_angle = 2.1515 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5335 -E_coul = 27043.0688 E_long = -31736.8648 Press = -241.5570 -Volume = 11227.9030 ----------------- Step 1625000 ----- CPU = 8831.6418 (sec) ---------------- -TotEng = -3294.0897 KinEng = 624.5277 Temp = 289.3869 -PotEng = -3918.6173 E_bond = 0.2604 E_angle = 2.2712 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7590 -E_coul = 27082.0292 E_long = -31740.9371 Press = -47.3053 -Volume = 11112.4614 ----------------- Step 1630000 ----- CPU = 8859.5332 (sec) ---------------- -TotEng = -3317.2526 KinEng = 642.2928 Temp = 297.6187 -PotEng = -3959.5454 E_bond = 1.7470 E_angle = 1.2989 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7558 -E_coul = 27041.5839 E_long = -31741.9311 Press = -365.1603 -Volume = 11121.2676 ----------------- Step 1635000 ----- CPU = 8886.9293 (sec) ---------------- -TotEng = -3356.6019 KinEng = 642.8444 Temp = 297.8743 -PotEng = -3999.4463 E_bond = 0.2590 E_angle = 1.2884 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5352 -E_coul = 27051.3760 E_long = -31741.9049 Press = -1660.4330 -Volume = 11119.5193 ----------------- Step 1640000 ----- CPU = 8913.7959 (sec) ---------------- -TotEng = -3274.0205 KinEng = 614.2550 Temp = 284.6268 -PotEng = -3888.2754 E_bond = 0.5851 E_angle = 1.1279 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.7373 -E_coul = 27084.8478 E_long = -31743.5735 Press = 911.0706 -Volume = 11080.2210 ----------------- Step 1645000 ----- CPU = 8940.8963 (sec) ---------------- -TotEng = -3326.1006 KinEng = 656.0583 Temp = 303.9972 -PotEng = -3982.1589 E_bond = 0.7088 E_angle = 0.6643 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3621 -E_coul = 27052.5062 E_long = -31745.4002 Press = -765.8215 -Volume = 10948.6464 ----------------- Step 1650000 ----- CPU = 8967.9314 (sec) ---------------- -TotEng = -3326.9195 KinEng = 640.8257 Temp = 296.9389 -PotEng = -3967.7452 E_bond = 2.1768 E_angle = 0.5854 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2798 -E_coul = 26999.9878 E_long = -31740.7750 Press = 1164.6287 -Volume = 10668.2662 ----------------- Step 1655000 ----- CPU = 8995.6020 (sec) ---------------- -TotEng = -3294.1071 KinEng = 671.5255 Temp = 311.1642 -PotEng = -3965.6326 E_bond = 1.7074 E_angle = 1.7516 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8796 -E_coul = 27057.2758 E_long = -31742.2470 Press = -703.7251 -Volume = 10975.0455 ----------------- Step 1660000 ----- CPU = 9023.8188 (sec) ---------------- -TotEng = -3283.6380 KinEng = 679.8785 Temp = 315.0347 -PotEng = -3963.5165 E_bond = 0.5767 E_angle = 1.6123 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0242 -E_coul = 27020.3325 E_long = -31742.0622 Press = 459.7210 -Volume = 10962.7621 ----------------- Step 1665000 ----- CPU = 9051.0202 (sec) ---------------- -TotEng = -3376.6616 KinEng = 618.8926 Temp = 286.7758 -PotEng = -3995.5542 E_bond = 2.1128 E_angle = 1.2483 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5957 -E_coul = 27032.5741 E_long = -31742.0851 Press = -1623.8570 -Volume = 11178.8228 ----------------- Step 1670000 ----- CPU = 9078.1112 (sec) ---------------- -TotEng = -3322.2957 KinEng = 627.3250 Temp = 290.6831 -PotEng = -3949.6207 E_bond = 1.0414 E_angle = 2.0675 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1752 -E_coul = 27096.1217 E_long = -31742.0264 Press = -1104.9030 -Volume = 11131.2431 ----------------- Step 1675000 ----- CPU = 9105.5140 (sec) ---------------- -TotEng = -3386.8801 KinEng = 656.4844 Temp = 304.1946 -PotEng = -4043.3645 E_bond = 0.8850 E_angle = 3.7450 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.4161 -E_coul = 26877.9055 E_long = -31742.3161 Press = 819.2238 -Volume = 10749.2476 ----------------- Step 1680000 ----- CPU = 9132.4067 (sec) ---------------- -TotEng = -3291.9874 KinEng = 670.2096 Temp = 310.5544 -PotEng = -3962.1969 E_bond = 1.2786 E_angle = 1.6475 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.1291 -E_coul = 27020.4145 E_long = -31740.6667 Press = -11.7377 -Volume = 11114.0334 ----------------- Step 1685000 ----- CPU = 9159.4681 (sec) ---------------- -TotEng = -3289.1361 KinEng = 643.7646 Temp = 298.3006 -PotEng = -3932.9006 E_bond = 1.7181 E_angle = 3.6054 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0999 -E_coul = 27056.5379 E_long = -31741.8620 Press = 388.2544 -Volume = 10712.9806 ----------------- Step 1690000 ----- CPU = 9186.5128 (sec) ---------------- -TotEng = -3353.9799 KinEng = 638.0864 Temp = 295.6696 -PotEng = -3992.0663 E_bond = 1.1169 E_angle = 2.3642 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3010 -E_coul = 27028.8012 E_long = -31746.6496 Press = -709.9731 -Volume = 10816.0977 ----------------- Step 1695000 ----- CPU = 9214.4905 (sec) ---------------- -TotEng = -3299.5345 KinEng = 641.1494 Temp = 297.0889 -PotEng = -3940.6839 E_bond = 2.5632 E_angle = 1.8462 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.1720 -E_coul = 27081.5186 E_long = -31743.7840 Press = -680.7639 -Volume = 11177.7932 +---------------- Step 1600000 ----- CPU = 17338.1295 (sec) ---------------- +TotEng = -3303.0326 KinEng = 624.3769 Temp = 289.3170 +PotEng = -3927.4095 E_bond = 0.2883 E_angle = 0.9315 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.6005 +E_coul = 27186.4156 E_long = -31789.6454 Press = -1040.2919 +Volume = 10950.0010 +---------------- Step 1605000 ----- CPU = 17390.4656 (sec) ---------------- +TotEng = -3265.5144 KinEng = 644.5009 Temp = 298.6419 +PotEng = -3910.0153 E_bond = 1.2008 E_angle = 1.5265 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8617 +E_coul = 27128.0530 E_long = -31791.6573 Press = 105.1460 +Volume = 11082.9724 +---------------- Step 1610000 ----- CPU = 17442.4388 (sec) ---------------- +TotEng = -3293.4260 KinEng = 641.1701 Temp = 297.0984 +PotEng = -3934.5961 E_bond = 1.0614 E_angle = 2.1567 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.9696 +E_coul = 27146.8926 E_long = -31790.6764 Press = -863.1100 +Volume = 11036.5895 +---------------- Step 1615000 ----- CPU = 17494.0378 (sec) ---------------- +TotEng = -3276.8602 KinEng = 642.8089 Temp = 297.8578 +PotEng = -3919.6691 E_bond = 0.5514 E_angle = 1.2419 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.8993 +E_coul = 27185.0123 E_long = -31789.3740 Press = -915.2552 +Volume = 10951.3068 +---------------- Step 1620000 ----- CPU = 17545.8231 (sec) ---------------- +TotEng = -3303.8230 KinEng = 668.3637 Temp = 309.6991 +PotEng = -3972.1868 E_bond = 1.0241 E_angle = 2.8265 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5279 +E_coul = 27054.1464 E_long = -31785.7116 Press = 70.4596 +Volume = 10949.7138 +---------------- Step 1625000 ----- CPU = 17601.5739 (sec) ---------------- +TotEng = -3385.5344 KinEng = 628.7590 Temp = 291.3475 +PotEng = -4014.2933 E_bond = 0.6037 E_angle = 2.3890 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.1461 +E_coul = 27007.2835 E_long = -31789.7157 Press = 17.3643 +Volume = 10852.1989 +---------------- Step 1630000 ----- CPU = 17657.8019 (sec) ---------------- +TotEng = -3315.0981 KinEng = 648.3522 Temp = 300.4264 +PotEng = -3963.4503 E_bond = 0.1057 E_angle = 2.9770 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.4923 +E_coul = 27161.1549 E_long = -31790.1802 Press = -1215.6415 +Volume = 10713.9151 +---------------- Step 1635000 ----- CPU = 17714.6520 (sec) ---------------- +TotEng = -3324.8871 KinEng = 624.2545 Temp = 289.2603 +PotEng = -3949.1416 E_bond = 0.1624 E_angle = 1.8214 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2117 +E_coul = 27110.5025 E_long = -31788.8397 Press = -268.6045 +Volume = 10941.9701 +---------------- Step 1640000 ----- CPU = 17770.1843 (sec) ---------------- +TotEng = -3256.6091 KinEng = 659.9757 Temp = 305.8124 +PotEng = -3916.5849 E_bond = 0.5332 E_angle = 3.0408 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9036 +E_coul = 27121.2349 E_long = -31790.2973 Press = 721.5419 +Volume = 10848.7590 +---------------- Step 1645000 ----- CPU = 17825.4385 (sec) ---------------- +TotEng = -3313.6401 KinEng = 639.1534 Temp = 296.1640 +PotEng = -3952.7935 E_bond = 0.2392 E_angle = 0.9102 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.3339 +E_coul = 27171.2158 E_long = -31788.4927 Press = -1268.4725 +Volume = 10844.7002 +---------------- Step 1650000 ----- CPU = 17881.1399 (sec) ---------------- +TotEng = -3312.3745 KinEng = 654.7741 Temp = 303.4021 +PotEng = -3967.1486 E_bond = 0.6436 E_angle = 3.3416 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6340 +E_coul = 27032.6599 E_long = -31789.4277 Press = 875.7902 +Volume = 11032.3536 +---------------- Step 1655000 ----- CPU = 17936.4414 (sec) ---------------- +TotEng = -3330.8471 KinEng = 629.5925 Temp = 291.7337 +PotEng = -3960.4395 E_bond = 0.6680 E_angle = 2.9641 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.9580 +E_coul = 27141.1893 E_long = -31789.2189 Press = -1508.2826 +Volume = 11298.0290 +---------------- Step 1660000 ----- CPU = 17993.5054 (sec) ---------------- +TotEng = -3295.5993 KinEng = 630.3232 Temp = 292.0723 +PotEng = -3925.9225 E_bond = 0.8775 E_angle = 2.1398 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.0031 +E_coul = 27185.0757 E_long = -31788.0186 Press = -1000.1809 +Volume = 10842.0865 +---------------- Step 1665000 ----- CPU = 18050.4756 (sec) ---------------- +TotEng = -3233.4566 KinEng = 655.1262 Temp = 303.5653 +PotEng = -3888.5828 E_bond = 0.1933 E_angle = 0.4630 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2934 +E_coul = 27174.8475 E_long = -31787.3800 Press = -400.1345 +Volume = 11263.8701 +---------------- Step 1670000 ----- CPU = 18106.1004 (sec) ---------------- +TotEng = -3319.4982 KinEng = 653.6310 Temp = 302.8724 +PotEng = -3973.1292 E_bond = 1.1906 E_angle = 2.1694 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.8856 +E_coul = 27008.0955 E_long = -31787.4703 Press = 914.3637 +Volume = 11006.6393 +---------------- Step 1675000 ----- CPU = 18161.5997 (sec) ---------------- +TotEng = -3356.3150 KinEng = 636.3901 Temp = 294.8835 +PotEng = -3992.7050 E_bond = 0.2840 E_angle = 1.4087 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3173 +E_coul = 27071.8004 E_long = -31792.5155 Press = -487.4267 +Volume = 10868.1428 +---------------- Step 1680000 ----- CPU = 18217.3760 (sec) ---------------- +TotEng = -3298.3425 KinEng = 627.4718 Temp = 290.7511 +PotEng = -3925.8143 E_bond = 0.2323 E_angle = 0.8393 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9037 +E_coul = 27110.4432 E_long = -31790.2328 Press = 402.1736 +Volume = 11031.5757 +---------------- Step 1685000 ----- CPU = 18273.6302 (sec) ---------------- +TotEng = -3275.5733 KinEng = 620.5016 Temp = 287.5213 +PotEng = -3896.0749 E_bond = 1.2279 E_angle = 1.3722 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8388 +E_coul = 27160.2982 E_long = -31789.8119 Press = 94.1338 +Volume = 10992.9329 +---------------- Step 1690000 ----- CPU = 18328.5574 (sec) ---------------- +TotEng = -3281.8567 KinEng = 623.0013 Temp = 288.6796 +PotEng = -3904.8580 E_bond = 0.7234 E_angle = 0.7733 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.9739 +E_coul = 27106.6660 E_long = -31788.9947 Press = 600.3756 +Volume = 11186.4778 +---------------- Step 1695000 ----- CPU = 18384.2774 (sec) ---------------- +TotEng = -3321.5748 KinEng = 620.3757 Temp = 287.4629 +PotEng = -3941.9505 E_bond = 0.6533 E_angle = 0.4666 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2169 +E_coul = 27140.1791 E_long = -31787.4664 Press = -955.2626 +Volume = 11100.9973 adapt lambda = 0.85 q1 = -0.204 q2 = 0.051 ----------------- Step 1700000 ----- CPU = 9241.4052 (sec) ---------------- -TotEng = -3344.4979 KinEng = 586.8425 Temp = 271.9247 -PotEng = -3931.3404 E_bond = 2.4986 E_angle = 1.8795 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9996 -E_coul = 27005.2915 E_long = -31743.0095 Press = 1134.7106 -Volume = 11144.1215 ----------------- Step 1705000 ----- CPU = 9266.6566 (sec) ---------------- -TotEng = -3273.0570 KinEng = 630.2335 Temp = 292.0308 -PotEng = -3903.2905 E_bond = 1.3093 E_angle = 3.7181 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3591 -E_coul = 27130.2550 E_long = -31737.9319 Press = -468.9740 -Volume = 11040.7881 ----------------- Step 1710000 ----- CPU = 9292.2714 (sec) ---------------- -TotEng = -3341.6943 KinEng = 651.7198 Temp = 301.9869 -PotEng = -3993.4141 E_bond = 3.2876 E_angle = 1.2335 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9507 -E_coul = 26956.2686 E_long = -31742.1545 Press = 382.8114 -Volume = 10897.0774 ----------------- Step 1715000 ----- CPU = 9318.4253 (sec) ---------------- -TotEng = -3314.9907 KinEng = 632.0179 Temp = 292.8576 -PotEng = -3947.0086 E_bond = 2.1843 E_angle = 1.0760 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2481 -E_coul = 27083.6446 E_long = -31742.1616 Press = -840.4753 -Volume = 11197.1165 ----------------- Step 1720000 ----- CPU = 9343.9134 (sec) ---------------- -TotEng = -3291.1433 KinEng = 638.3287 Temp = 295.7819 -PotEng = -3929.4720 E_bond = 0.3611 E_angle = 2.6361 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9819 -E_coul = 27028.7016 E_long = -31740.1527 Press = 1100.0247 -Volume = 10831.9532 ----------------- Step 1725000 ----- CPU = 9371.3738 (sec) ---------------- -TotEng = -3265.3700 KinEng = 644.0159 Temp = 298.4171 -PotEng = -3909.3859 E_bond = 1.0543 E_angle = 2.0693 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2585 -E_coul = 27097.7846 E_long = -31740.5527 Press = 248.2863 -Volume = 10970.8985 ----------------- Step 1730000 ----- CPU = 9397.9025 (sec) ---------------- -TotEng = -3321.6739 KinEng = 650.0304 Temp = 301.2041 -PotEng = -3971.7043 E_bond = 1.1326 E_angle = 0.9370 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6267 -E_coul = 26991.9536 E_long = -31742.3543 Press = 370.9957 -Volume = 11052.4194 ----------------- Step 1735000 ----- CPU = 9425.1719 (sec) ---------------- -TotEng = -3279.8672 KinEng = 658.1066 Temp = 304.9463 -PotEng = -3937.9738 E_bond = 0.6331 E_angle = 2.8110 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0743 -E_coul = 27079.3388 E_long = -31741.8309 Press = 6.1742 -Volume = 10872.5133 ----------------- Step 1740000 ----- CPU = 9452.7221 (sec) ---------------- -TotEng = -3318.6969 KinEng = 612.6673 Temp = 283.8911 -PotEng = -3931.3641 E_bond = 1.1874 E_angle = 2.8012 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.2208 -E_coul = 27014.5620 E_long = -31741.1356 Press = 961.6831 -Volume = 11010.1971 ----------------- Step 1745000 ----- CPU = 9479.8264 (sec) ---------------- -TotEng = -3286.2267 KinEng = 643.8020 Temp = 298.3180 -PotEng = -3930.0287 E_bond = 0.3156 E_angle = 1.2917 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8600 -E_coul = 27084.3277 E_long = -31743.8237 Press = -125.4353 -Volume = 10923.9773 ----------------- Step 1750000 ----- CPU = 9507.3203 (sec) ---------------- -TotEng = -3233.5847 KinEng = 671.0918 Temp = 310.9632 -PotEng = -3904.6765 E_bond = 0.9461 E_angle = 0.5587 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.9153 -E_coul = 27163.9139 E_long = -31742.0105 Press = -830.8400 -Volume = 10740.4021 ----------------- Step 1755000 ----- CPU = 9534.8077 (sec) ---------------- -TotEng = -3361.0623 KinEng = 631.6734 Temp = 292.6980 -PotEng = -3992.7357 E_bond = 0.5241 E_angle = 1.6114 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5886 -E_coul = 26974.7243 E_long = -31743.1841 Press = 740.8877 -Volume = 10694.8199 ----------------- Step 1760000 ----- CPU = 9561.9745 (sec) ---------------- -TotEng = -3262.8649 KinEng = 670.6155 Temp = 310.7426 -PotEng = -3933.4804 E_bond = 0.6504 E_angle = 2.1297 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.7037 -E_coul = 27059.4850 E_long = -31740.4492 Press = 4.1460 -Volume = 11084.2632 ----------------- Step 1765000 ----- CPU = 9589.3599 (sec) ---------------- -TotEng = -3362.1902 KinEng = 630.6838 Temp = 292.2394 -PotEng = -3992.8740 E_bond = 1.7642 E_angle = 0.5810 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.7664 -E_coul = 26998.4100 E_long = -31740.3957 Press = 41.2656 -Volume = 10831.5999 ----------------- Step 1770000 ----- CPU = 9616.6197 (sec) ---------------- -TotEng = -3242.7814 KinEng = 661.5622 Temp = 306.5475 -PotEng = -3904.3437 E_bond = 0.7333 E_angle = 2.0189 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.6969 -E_coul = 27091.4457 E_long = -31741.2385 Press = 270.7477 -Volume = 11088.5169 ----------------- Step 1775000 ----- CPU = 9644.2643 (sec) ---------------- -TotEng = -3361.7576 KinEng = 619.0674 Temp = 286.8567 -PotEng = -3980.8250 E_bond = 2.0874 E_angle = 0.8092 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3002 -E_coul = 26995.3575 E_long = -31742.3793 Press = 367.5126 -Volume = 10839.2946 ----------------- Step 1780000 ----- CPU = 9671.7574 (sec) ---------------- -TotEng = -3343.1413 KinEng = 648.5328 Temp = 300.5101 -PotEng = -3991.6741 E_bond = 1.2073 E_angle = 3.4880 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7658 -E_coul = 26954.4497 E_long = -31745.5849 Press = 941.5814 -Volume = 10790.8135 ----------------- Step 1785000 ----- CPU = 9699.3412 (sec) ---------------- -TotEng = -3306.5713 KinEng = 620.1236 Temp = 287.3462 -PotEng = -3926.6949 E_bond = 1.0278 E_angle = 2.6185 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2431 -E_coul = 27064.4789 E_long = -31741.0633 Press = -131.3086 -Volume = 11277.2418 ----------------- Step 1790000 ----- CPU = 9726.0422 (sec) ---------------- -TotEng = -3305.3248 KinEng = 620.9530 Temp = 287.7305 -PotEng = -3926.2778 E_bond = 1.1949 E_angle = 2.2597 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4636 -E_coul = 27133.2054 E_long = -31744.4014 Press = -975.6871 -Volume = 10950.7282 ----------------- Step 1795000 ----- CPU = 9753.3234 (sec) ---------------- -TotEng = -3301.2212 KinEng = 652.6189 Temp = 302.4035 -PotEng = -3953.8401 E_bond = 2.2973 E_angle = 1.0103 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8615 -E_coul = 27024.2921 E_long = -31744.3013 Press = 352.5576 -Volume = 11005.2270 +---------------- Step 1700000 ----- CPU = 18439.6503 (sec) ---------------- +TotEng = -3312.7003 KinEng = 646.9779 Temp = 299.7896 +PotEng = -3959.6782 E_bond = 0.6906 E_angle = 1.3606 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.0208 +E_coul = 27135.7167 E_long = -31786.4669 Press = -1129.7569 +Volume = 10958.1156 +---------------- Step 1705000 ----- CPU = 18491.7699 (sec) ---------------- +TotEng = -3323.8285 KinEng = 657.2653 Temp = 304.5565 +PotEng = -3981.0938 E_bond = 2.0704 E_angle = 1.1671 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 829.2906 +E_coul = 26977.1288 E_long = -31790.7508 Press = 1446.2015 +Volume = 10882.6129 +---------------- Step 1710000 ----- CPU = 18543.7425 (sec) ---------------- +TotEng = -3274.4148 KinEng = 676.8169 Temp = 313.6161 +PotEng = -3951.2318 E_bond = 1.1252 E_angle = 2.4424 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4001 +E_coul = 27116.6674 E_long = -31788.8668 Press = 146.3964 +Volume = 10774.0321 +---------------- Step 1715000 ----- CPU = 18595.5511 (sec) ---------------- +TotEng = -3252.1210 KinEng = 668.3197 Temp = 309.6788 +PotEng = -3920.4407 E_bond = 1.9323 E_angle = 0.4069 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.4358 +E_coul = 27172.3130 E_long = -31793.5287 Press = -628.3011 +Volume = 10932.2719 +---------------- Step 1720000 ----- CPU = 18646.5833 (sec) ---------------- +TotEng = -3242.8527 KinEng = 669.9983 Temp = 310.4565 +PotEng = -3912.8510 E_bond = 0.1476 E_angle = 1.3900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.4080 +E_coul = 27193.1396 E_long = -31788.9362 Press = -674.8252 +Volume = 10961.5179 +---------------- Step 1725000 ----- CPU = 18702.7723 (sec) ---------------- +TotEng = -3322.3053 KinEng = 655.2988 Temp = 303.6453 +PotEng = -3977.6041 E_bond = 0.8730 E_angle = 1.8536 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.0647 +E_coul = 27117.9082 E_long = -31792.3036 Press = -1388.2678 +Volume = 11060.6816 +---------------- Step 1730000 ----- CPU = 18757.4833 (sec) ---------------- +TotEng = -3306.1807 KinEng = 679.2604 Temp = 314.7483 +PotEng = -3985.4411 E_bond = 0.7739 E_angle = 1.7266 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9302 +E_coul = 27060.2346 E_long = -31792.1063 Press = -138.0348 +Volume = 11033.6818 +---------------- Step 1735000 ----- CPU = 18811.7688 (sec) ---------------- +TotEng = -3359.6968 KinEng = 613.3346 Temp = 284.2003 +PotEng = -3973.0314 E_bond = 1.0144 E_angle = 2.6050 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6328 +E_coul = 27039.5613 E_long = -31792.8448 Press = 354.0577 +Volume = 10917.8080 +---------------- Step 1740000 ----- CPU = 18867.6873 (sec) ---------------- +TotEng = -3388.7493 KinEng = 605.8861 Temp = 280.7489 +PotEng = -3994.6354 E_bond = 1.0143 E_angle = 1.1683 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9289 +E_coul = 27099.0210 E_long = -31791.7680 Press = -1296.7103 +Volume = 10870.7228 +---------------- Step 1745000 ----- CPU = 18923.9518 (sec) ---------------- +TotEng = -3327.1935 KinEng = 644.9392 Temp = 298.8450 +PotEng = -3972.1327 E_bond = 1.6627 E_angle = 0.6670 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2742 +E_coul = 27093.2079 E_long = -31789.9446 Press = -679.6611 +Volume = 11114.1692 +---------------- Step 1750000 ----- CPU = 18980.0122 (sec) ---------------- +TotEng = -3347.1385 KinEng = 645.6972 Temp = 299.1962 +PotEng = -3992.8357 E_bond = 0.7850 E_angle = 1.7390 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9456 +E_coul = 27029.8443 E_long = -31790.1497 Press = 341.8915 +Volume = 10954.4278 +---------------- Step 1755000 ----- CPU = 19036.1503 (sec) ---------------- +TotEng = -3276.6502 KinEng = 615.9618 Temp = 285.4177 +PotEng = -3892.6120 E_bond = 0.7271 E_angle = 1.4203 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5495 +E_coul = 27187.0733 E_long = -31790.3821 Press = -872.2269 +Volume = 11257.3959 +---------------- Step 1760000 ----- CPU = 19092.1533 (sec) ---------------- +TotEng = -3297.6987 KinEng = 657.6338 Temp = 304.7272 +PotEng = -3955.3325 E_bond = 1.1294 E_angle = 1.5802 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.6528 +E_coul = 27088.9945 E_long = -31792.6895 Press = 71.5447 +Volume = 10928.9075 +---------------- Step 1765000 ----- CPU = 19148.4213 (sec) ---------------- +TotEng = -3290.0237 KinEng = 644.4052 Temp = 298.5975 +PotEng = -3934.4289 E_bond = 0.5426 E_angle = 1.1324 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9828 +E_coul = 27131.1621 E_long = -31791.2488 Press = -98.9588 +Volume = 10815.6210 +---------------- Step 1770000 ----- CPU = 19205.5351 (sec) ---------------- +TotEng = -3329.4771 KinEng = 624.5322 Temp = 289.3890 +PotEng = -3954.0093 E_bond = 1.9477 E_angle = 0.6948 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5080 +E_coul = 27068.6449 E_long = -31792.8048 Press = 753.0106 +Volume = 10806.7154 +---------------- Step 1775000 ----- CPU = 19262.6776 (sec) ---------------- +TotEng = -3274.6621 KinEng = 648.4586 Temp = 300.4757 +PotEng = -3923.1207 E_bond = 2.6352 E_angle = 1.0950 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4640 +E_coul = 27082.3006 E_long = -31789.6154 Press = 723.8419 +Volume = 11264.8485 +---------------- Step 1780000 ----- CPU = 19318.1924 (sec) ---------------- +TotEng = -3266.3319 KinEng = 653.8646 Temp = 302.9807 +PotEng = -3920.1965 E_bond = 1.3937 E_angle = 0.8417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2531 +E_coul = 27112.6162 E_long = -31791.3012 Press = 906.5383 +Volume = 10712.4829 +---------------- Step 1785000 ----- CPU = 19373.7639 (sec) ---------------- +TotEng = -3378.2152 KinEng = 637.2503 Temp = 295.2821 +PotEng = -4015.4655 E_bond = 1.8033 E_angle = 0.9244 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7222 +E_coul = 27016.0261 E_long = -31791.9414 Press = 157.3787 +Volume = 10752.5320 +---------------- Step 1790000 ----- CPU = 19429.5490 (sec) ---------------- +TotEng = -3322.5138 KinEng = 640.0304 Temp = 296.5703 +PotEng = -3962.5442 E_bond = 0.6957 E_angle = 1.2998 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4697 +E_coul = 27069.2562 E_long = -31790.2656 Press = 339.0503 +Volume = 10868.4749 +---------------- Step 1795000 ----- CPU = 19484.8691 (sec) ---------------- +TotEng = -3336.6766 KinEng = 608.1201 Temp = 281.7841 +PotEng = -3944.7967 E_bond = 1.6059 E_angle = 0.6585 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4665 +E_coul = 27090.4087 E_long = -31788.9362 Press = 117.6091 +Volume = 10988.8150 adapt lambda = 0.9 q1 = -0.216 q2 = 0.054 ----------------- Step 1800000 ----- CPU = 9780.8104 (sec) ---------------- -TotEng = -3379.3908 KinEng = 634.7985 Temp = 294.1460 -PotEng = -4014.1893 E_bond = 2.4179 E_angle = 0.3965 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2167 -E_coul = 26961.5596 E_long = -31744.7800 Press = -49.4832 -Volume = 10941.0018 ----------------- Step 1805000 ----- CPU = 9806.2075 (sec) ---------------- -TotEng = -3243.2770 KinEng = 677.0118 Temp = 313.7064 -PotEng = -3920.2887 E_bond = 2.3630 E_angle = 1.4040 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.8503 -E_coul = 27033.0973 E_long = -31743.0033 Press = 1193.9034 -Volume = 10913.4504 ----------------- Step 1810000 ----- CPU = 9831.5586 (sec) ---------------- -TotEng = -3288.7390 KinEng = 672.7867 Temp = 311.7486 -PotEng = -3961.5257 E_bond = 1.9466 E_angle = 1.1726 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.9870 -E_coul = 27016.2302 E_long = -31743.8622 Press = 545.1610 -Volume = 10965.1848 ----------------- Step 1815000 ----- CPU = 9856.9177 (sec) ---------------- -TotEng = -3269.9450 KinEng = 646.6111 Temp = 299.6196 -PotEng = -3916.5561 E_bond = 1.6205 E_angle = 1.5431 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.7666 -E_coul = 27142.5356 E_long = -31741.0219 Press = -1339.4612 -Volume = 11202.6310 ----------------- Step 1820000 ----- CPU = 9882.2502 (sec) ---------------- -TotEng = -3294.4987 KinEng = 660.3231 Temp = 305.9734 -PotEng = -3954.8218 E_bond = 0.6606 E_angle = 1.4983 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6073 -E_coul = 27052.1608 E_long = -31740.7488 Press = -824.0696 -Volume = 11385.3813 ----------------- Step 1825000 ----- CPU = 9908.9860 (sec) ---------------- -TotEng = -3357.1672 KinEng = 631.8538 Temp = 292.7816 -PotEng = -3989.0210 E_bond = 1.7848 E_angle = 1.5751 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.3779 -E_coul = 26943.1130 E_long = -31740.8718 Press = 1065.9162 -Volume = 10859.5895 ----------------- Step 1830000 ----- CPU = 9936.9599 (sec) ---------------- -TotEng = -3305.3174 KinEng = 629.1116 Temp = 291.5109 -PotEng = -3934.4290 E_bond = 2.1808 E_angle = 0.9561 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5322 -E_coul = 27060.8220 E_long = -31743.9202 Press = 346.1526 -Volume = 11077.0374 ----------------- Step 1835000 ----- CPU = 9964.1520 (sec) ---------------- -TotEng = -3266.6282 KinEng = 640.7885 Temp = 296.9216 -PotEng = -3907.4167 E_bond = 1.0553 E_angle = 2.3164 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.6001 -E_coul = 27150.7514 E_long = -31743.1400 Press = -441.8682 -Volume = 10824.3721 ----------------- Step 1840000 ----- CPU = 9991.2065 (sec) ---------------- -TotEng = -3356.9361 KinEng = 646.0339 Temp = 299.3522 -PotEng = -4002.9700 E_bond = 1.9056 E_angle = 1.5813 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4655 -E_coul = 26963.2706 E_long = -31741.1930 Press = 25.6501 -Volume = 11054.3835 ----------------- Step 1845000 ----- CPU = 10018.6011 (sec) ---------------- -TotEng = -3284.3593 KinEng = 629.3604 Temp = 291.6262 -PotEng = -3913.7197 E_bond = 0.9225 E_angle = 1.2858 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 666.6665 -E_coul = 27163.7650 E_long = -31746.3596 Press = -942.2594 -Volume = 10886.0566 ----------------- Step 1850000 ----- CPU = 10045.4212 (sec) ---------------- -TotEng = -3317.0569 KinEng = 630.2441 Temp = 292.0357 -PotEng = -3947.3010 E_bond = 0.2069 E_angle = 1.1203 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1931 -E_coul = 27072.5922 E_long = -31742.4135 Press = -239.6454 -Volume = 10949.3818 ----------------- Step 1855000 ----- CPU = 10072.1804 (sec) ---------------- -TotEng = -3340.7895 KinEng = 644.9918 Temp = 298.8693 -PotEng = -3985.7812 E_bond = 1.0922 E_angle = 1.0956 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4501 -E_coul = 27025.3692 E_long = -31744.7883 Press = -843.8049 -Volume = 11089.4619 ----------------- Step 1860000 ----- CPU = 10099.0997 (sec) ---------------- -TotEng = -3285.2091 KinEng = 687.2632 Temp = 318.4566 -PotEng = -3972.4723 E_bond = 0.5432 E_angle = 1.1415 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7270 -E_coul = 27038.7581 E_long = -31745.6421 Press = 303.1647 -Volume = 10741.2666 ----------------- Step 1865000 ----- CPU = 10125.8721 (sec) ---------------- -TotEng = -3318.3288 KinEng = 652.5997 Temp = 302.3946 -PotEng = -3970.9284 E_bond = 1.3815 E_angle = 0.5290 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5626 -E_coul = 27014.1152 E_long = -31741.5168 Press = 260.2012 -Volume = 10941.6639 ----------------- Step 1870000 ----- CPU = 10153.7053 (sec) ---------------- -TotEng = -3289.2074 KinEng = 625.7927 Temp = 289.9730 -PotEng = -3915.0001 E_bond = 2.4189 E_angle = 0.8856 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.8424 -E_coul = 27137.8120 E_long = -31742.9591 Press = -1060.2243 -Volume = 10947.4942 ----------------- Step 1875000 ----- CPU = 10180.8223 (sec) ---------------- -TotEng = -3323.8430 KinEng = 648.7087 Temp = 300.5916 -PotEng = -3972.5517 E_bond = 0.9281 E_angle = 1.5645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1121 -E_coul = 27008.5536 E_long = -31742.7100 Press = 562.7126 -Volume = 10841.0076 ----------------- Step 1880000 ----- CPU = 10207.8314 (sec) ---------------- -TotEng = -3238.7717 KinEng = 665.2029 Temp = 308.2345 -PotEng = -3903.9746 E_bond = 0.4454 E_angle = 1.9702 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1218 -E_coul = 27113.6341 E_long = -31741.1461 Press = 22.3276 -Volume = 10961.3074 ----------------- Step 1885000 ----- CPU = 10235.8468 (sec) ---------------- -TotEng = -3358.9538 KinEng = 626.4589 Temp = 290.2818 -PotEng = -3985.4128 E_bond = 1.0038 E_angle = 3.3602 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6881 -E_coul = 26992.8801 E_long = -31740.3449 Press = -341.3890 -Volume = 11156.7850 ----------------- Step 1890000 ----- CPU = 10262.9390 (sec) ---------------- -TotEng = -3256.3073 KinEng = 642.4937 Temp = 297.7118 -PotEng = -3898.8010 E_bond = 2.0823 E_angle = 1.7688 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9975 -E_coul = 27099.7756 E_long = -31741.4252 Press = -6.0569 -Volume = 11178.2326 ----------------- Step 1895000 ----- CPU = 10289.9011 (sec) ---------------- -TotEng = -3326.4808 KinEng = 623.8377 Temp = 289.0671 -PotEng = -3950.3184 E_bond = 1.0581 E_angle = 2.3904 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.8927 -E_coul = 27059.1936 E_long = -31742.8532 Press = -204.6965 -Volume = 11000.5409 +---------------- Step 1800000 ----- CPU = 19541.5216 (sec) ---------------- +TotEng = -3322.2883 KinEng = 644.8187 Temp = 298.7891 +PotEng = -3967.1070 E_bond = 2.2502 E_angle = 1.1726 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6611 +E_coul = 27091.6190 E_long = -31789.8099 Press = -575.4668 +Volume = 11192.0938 +---------------- Step 1805000 ----- CPU = 19592.8001 (sec) ---------------- +TotEng = -3331.5572 KinEng = 675.4762 Temp = 312.9949 +PotEng = -4007.0335 E_bond = 1.2132 E_angle = 1.8211 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3254 +E_coul = 27009.5371 E_long = -31789.9303 Press = 265.2244 +Volume = 10989.0978 +---------------- Step 1810000 ----- CPU = 19643.7384 (sec) ---------------- +TotEng = -3293.5318 KinEng = 630.8199 Temp = 292.3025 +PotEng = -3924.3517 E_bond = 1.6906 E_angle = 1.5631 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0141 +E_coul = 27163.6752 E_long = -31793.2946 Press = -334.5147 +Volume = 10926.6733 +---------------- Step 1815000 ----- CPU = 19696.2953 (sec) ---------------- +TotEng = -3325.0610 KinEng = 665.0723 Temp = 308.1740 +PotEng = -3990.1333 E_bond = 2.2613 E_angle = 1.0775 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.7987 +E_coul = 26994.2884 E_long = -31794.5592 Press = 995.4849 +Volume = 10916.2575 +---------------- Step 1820000 ----- CPU = 19748.0418 (sec) ---------------- +TotEng = -3282.2190 KinEng = 669.3295 Temp = 310.1467 +PotEng = -3951.5486 E_bond = 2.5296 E_angle = 0.9864 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8659 +E_coul = 27087.9483 E_long = -31789.8787 Press = 198.3388 +Volume = 10956.1872 +---------------- Step 1825000 ----- CPU = 19803.0806 (sec) ---------------- +TotEng = -3306.3932 KinEng = 629.5901 Temp = 291.7326 +PotEng = -3935.9832 E_bond = 1.3028 E_angle = 1.4050 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.1585 +E_coul = 27151.8287 E_long = -31791.6783 Press = -649.0493 +Volume = 10984.7713 +---------------- Step 1830000 ----- CPU = 19857.2529 (sec) ---------------- +TotEng = -3297.6912 KinEng = 625.6081 Temp = 289.8875 +PotEng = -3923.2994 E_bond = 2.4514 E_angle = 2.3919 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.7543 +E_coul = 27147.6452 E_long = -31788.5422 Press = -679.0393 +Volume = 11145.8662 +---------------- Step 1835000 ----- CPU = 19913.7669 (sec) ---------------- +TotEng = -3258.5376 KinEng = 665.3241 Temp = 308.2907 +PotEng = -3923.8617 E_bond = 0.3735 E_angle = 2.0892 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8099 +E_coul = 27148.7783 E_long = -31790.9126 Press = -367.6958 +Volume = 11062.9408 +---------------- Step 1840000 ----- CPU = 19968.5971 (sec) ---------------- +TotEng = -3372.2423 KinEng = 628.3054 Temp = 291.1374 +PotEng = -4000.5477 E_bond = 1.5446 E_angle = 1.6138 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.4700 +E_coul = 27076.3758 E_long = -31791.5518 Press = -1674.1737 +Volume = 11210.8184 +---------------- Step 1845000 ----- CPU = 20024.1544 (sec) ---------------- +TotEng = -3311.3068 KinEng = 631.1882 Temp = 292.4731 +PotEng = -3942.4950 E_bond = 2.3151 E_angle = 2.4487 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6270 +E_coul = 27093.5772 E_long = -31790.4630 Press = 555.3846 +Volume = 10745.3857 +---------------- Step 1850000 ----- CPU = 20077.9773 (sec) ---------------- +TotEng = -3255.0581 KinEng = 632.0383 Temp = 292.8671 +PotEng = -3887.0964 E_bond = 2.7011 E_angle = 3.1860 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0016 +E_coul = 27195.7282 E_long = -31791.7133 Press = 46.7816 +Volume = 10793.5876 +---------------- Step 1855000 ----- CPU = 20133.1110 (sec) ---------------- +TotEng = -3228.0813 KinEng = 700.9227 Temp = 324.7860 +PotEng = -3929.0041 E_bond = 2.3448 E_angle = 1.2971 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.0898 +E_coul = 27143.5019 E_long = -31791.2377 Press = -217.8837 +Volume = 10981.3532 +---------------- Step 1860000 ----- CPU = 20188.7952 (sec) ---------------- +TotEng = -3305.5454 KinEng = 656.4649 Temp = 304.1856 +PotEng = -3962.0102 E_bond = 0.1528 E_angle = 2.0725 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7038 +E_coul = 27080.4405 E_long = -31792.3797 Press = -233.5903 +Volume = 11335.9596 +---------------- Step 1865000 ----- CPU = 20244.4898 (sec) ---------------- +TotEng = -3309.8912 KinEng = 617.3538 Temp = 286.0627 +PotEng = -3927.2451 E_bond = 1.9476 E_angle = 0.5019 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1526 +E_coul = 27091.6185 E_long = -31790.4656 Press = 1081.0827 +Volume = 10906.8730 +---------------- Step 1870000 ----- CPU = 20299.4377 (sec) ---------------- +TotEng = -3291.6042 KinEng = 644.7552 Temp = 298.7597 +PotEng = -3936.3594 E_bond = 2.6103 E_angle = 2.2048 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2250 +E_coul = 27158.0482 E_long = -31790.4478 Press = -764.6782 +Volume = 10932.2823 +---------------- Step 1875000 ----- CPU = 20355.0494 (sec) ---------------- +TotEng = -3286.1040 KinEng = 639.5459 Temp = 296.3458 +PotEng = -3925.6499 E_bond = 1.1864 E_angle = 0.6467 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7828 +E_coul = 27109.1453 E_long = -31788.4111 Press = 554.2202 +Volume = 10934.5660 +---------------- Step 1880000 ----- CPU = 20410.4133 (sec) ---------------- +TotEng = -3349.3301 KinEng = 678.7482 Temp = 314.5110 +PotEng = -4028.0783 E_bond = 2.4430 E_angle = 1.4514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.7600 +E_coul = 27000.0443 E_long = -31791.7769 Press = -180.9213 +Volume = 10814.8313 +---------------- Step 1885000 ----- CPU = 20467.6292 (sec) ---------------- +TotEng = -3314.6077 KinEng = 635.0932 Temp = 294.2826 +PotEng = -3949.7009 E_bond = 1.3870 E_angle = 0.6834 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7500 +E_coul = 27080.7758 E_long = -31789.2971 Press = -320.0504 +Volume = 11317.6137 +---------------- Step 1890000 ----- CPU = 20521.7292 (sec) ---------------- +TotEng = -3359.1960 KinEng = 637.5678 Temp = 295.4293 +PotEng = -3996.7639 E_bond = 1.6420 E_angle = 0.6679 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6354 +E_coul = 26980.1417 E_long = -31789.8509 Press = 1102.6032 +Volume = 10822.5687 +---------------- Step 1895000 ----- CPU = 20570.3182 (sec) ---------------- +TotEng = -3285.3876 KinEng = 660.1217 Temp = 305.8800 +PotEng = -3945.5093 E_bond = 1.6829 E_angle = 3.1903 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9204 +E_coul = 27093.8635 E_long = -31791.1664 Press = 196.3861 +Volume = 10878.7510 adapt lambda = 0.95 q1 = -0.228 q2 = 0.057 ----------------- Step 1900000 ----- CPU = 10317.1778 (sec) ---------------- -TotEng = -3286.5760 KinEng = 643.2971 Temp = 298.0840 -PotEng = -3929.8731 E_bond = 2.6296 E_angle = 1.2645 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.5589 -E_coul = 27035.8737 E_long = -31743.1998 Press = 341.1625 -Volume = 11290.1659 ----------------- Step 1905000 ----- CPU = 10342.3554 (sec) ---------------- -TotEng = -3335.2520 KinEng = 643.3897 Temp = 298.1270 -PotEng = -3978.6418 E_bond = 1.0212 E_angle = 1.7510 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8608 -E_coul = 26995.5657 E_long = -31742.8404 Press = 156.5481 -Volume = 11193.3603 ----------------- Step 1910000 ----- CPU = 10368.0542 (sec) ---------------- -TotEng = -3306.2299 KinEng = 650.8127 Temp = 301.5665 -PotEng = -3957.0426 E_bond = 0.7387 E_angle = 0.2715 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.8204 -E_coul = 27072.0316 E_long = -31741.9047 Press = -484.2644 -Volume = 11034.2901 ----------------- Step 1915000 ----- CPU = 10393.6522 (sec) ---------------- -TotEng = -3317.4912 KinEng = 643.2238 Temp = 298.0501 -PotEng = -3960.7149 E_bond = 1.9383 E_angle = 0.7984 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5727 -E_coul = 27027.1108 E_long = -31743.1351 Press = 428.8970 -Volume = 10889.7679 ----------------- Step 1920000 ----- CPU = 10418.7999 (sec) ---------------- -TotEng = -3340.3485 KinEng = 667.9981 Temp = 309.5297 -PotEng = -4008.3466 E_bond = 1.0302 E_angle = 1.0005 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0416 -E_coul = 26977.9457 E_long = -31746.3646 Press = -382.9745 -Volume = 11102.5727 ----------------- Step 1925000 ----- CPU = 10445.8107 (sec) ---------------- -TotEng = -3338.7049 KinEng = 650.0032 Temp = 301.1915 -PotEng = -3988.7082 E_bond = 1.0602 E_angle = 2.6289 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3349 -E_coul = 26981.5269 E_long = -31745.2591 Press = 105.8041 -Volume = 11051.4039 ----------------- Step 1930000 ----- CPU = 10473.2442 (sec) ---------------- -TotEng = -3260.9994 KinEng = 681.0387 Temp = 315.5724 -PotEng = -3942.0382 E_bond = 1.0075 E_angle = 0.9071 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.6381 -E_coul = 27078.5238 E_long = -31743.1147 Press = -299.4053 -Volume = 11214.4700 ----------------- Step 1935000 ----- CPU = 10500.5836 (sec) ---------------- -TotEng = -3340.8805 KinEng = 618.2927 Temp = 286.4978 -PotEng = -3959.1732 E_bond = 2.4971 E_angle = 1.0722 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0732 -E_coul = 27076.0920 E_long = -31743.9077 Press = -1151.8788 -Volume = 11297.6871 ----------------- Step 1940000 ----- CPU = 10528.1724 (sec) ---------------- -TotEng = -3392.1657 KinEng = 601.9735 Temp = 278.9360 -PotEng = -3994.1392 E_bond = 1.0026 E_angle = 1.5529 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.1434 -E_coul = 26923.6039 E_long = -31743.4419 Press = 1050.3245 -Volume = 10961.5176 ----------------- Step 1945000 ----- CPU = 10555.7128 (sec) ---------------- -TotEng = -3283.1055 KinEng = 648.3857 Temp = 300.4419 -PotEng = -3931.4912 E_bond = 1.7477 E_angle = 1.8281 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3915 -E_coul = 27079.2444 E_long = -31742.7029 Press = -382.5958 -Volume = 11102.1756 ----------------- Step 1950000 ----- CPU = 10582.9537 (sec) ---------------- -TotEng = -3335.5167 KinEng = 646.5703 Temp = 299.6007 -PotEng = -3982.0870 E_bond = 1.8976 E_angle = 1.2972 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3831 -E_coul = 27018.7868 E_long = -31745.4516 Press = -149.1582 -Volume = 11075.7371 ----------------- Step 1955000 ----- CPU = 10610.7076 (sec) ---------------- -TotEng = -3325.8108 KinEng = 651.1010 Temp = 301.7001 -PotEng = -3976.9118 E_bond = 1.9090 E_angle = 1.6890 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0158 -E_coul = 27022.0533 E_long = -31742.5789 Press = -206.1182 -Volume = 10835.7466 ----------------- Step 1960000 ----- CPU = 10638.1205 (sec) ---------------- -TotEng = -3282.0081 KinEng = 666.0533 Temp = 308.6285 -PotEng = -3948.0613 E_bond = 2.0002 E_angle = 1.0239 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3049 -E_coul = 27040.9441 E_long = -31745.3344 Press = 303.2342 -Volume = 10961.4636 ----------------- Step 1965000 ----- CPU = 10665.2890 (sec) ---------------- -TotEng = -3304.4436 KinEng = 630.6296 Temp = 292.2143 -PotEng = -3935.0732 E_bond = 3.0289 E_angle = 1.1694 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6839 -E_coul = 27095.4008 E_long = -31743.3563 Press = -362.8599 -Volume = 11024.9603 ----------------- Step 1970000 ----- CPU = 10692.4943 (sec) ---------------- -TotEng = -3228.0151 KinEng = 672.7845 Temp = 311.7476 -PotEng = -3900.7996 E_bond = 2.5756 E_angle = 2.0596 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0687 -E_coul = 27135.8541 E_long = -31744.3575 Press = -818.9083 -Volume = 11435.8073 ----------------- Step 1975000 ----- CPU = 10719.4302 (sec) ---------------- -TotEng = -3293.3720 KinEng = 644.3172 Temp = 298.5567 -PotEng = -3937.6892 E_bond = 1.0889 E_angle = 1.3523 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7819 -E_coul = 27037.1773 E_long = -31742.0896 Press = 762.6747 -Volume = 10867.2982 ----------------- Step 1980000 ----- CPU = 10747.0685 (sec) ---------------- -TotEng = -3308.3514 KinEng = 656.2095 Temp = 304.0673 -PotEng = -3964.5609 E_bond = 0.4677 E_angle = 0.5559 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3085 -E_coul = 27069.7261 E_long = -31743.6190 Press = -708.3417 -Volume = 10918.0695 ----------------- Step 1985000 ----- CPU = 10774.3664 (sec) ---------------- -TotEng = -3337.5572 KinEng = 613.3267 Temp = 284.1967 -PotEng = -3950.8840 E_bond = 1.0137 E_angle = 0.3443 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6725 -E_coul = 27085.3336 E_long = -31744.2481 Press = -396.2724 -Volume = 10830.1771 ----------------- Step 1990000 ----- CPU = 10801.7363 (sec) ---------------- -TotEng = -3301.7712 KinEng = 622.2473 Temp = 288.3302 -PotEng = -3924.0185 E_bond = 1.3911 E_angle = 1.2138 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4093 -E_coul = 27063.2397 E_long = -31742.2724 Press = 933.0119 -Volume = 10707.9977 ----------------- Step 1995000 ----- CPU = 10829.9137 (sec) ---------------- -TotEng = -3283.5610 KinEng = 674.8298 Temp = 312.6953 -PotEng = -3958.3907 E_bond = 3.4280 E_angle = 1.6842 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0602 -E_coul = 27030.2554 E_long = -31744.8187 Press = -172.7393 -Volume = 11183.7111 +---------------- Step 1900000 ----- CPU = 20618.1479 (sec) ---------------- +TotEng = -3362.4808 KinEng = 647.9959 Temp = 300.2613 +PotEng = -4010.4768 E_bond = 1.2736 E_angle = 1.7170 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.1522 +E_coul = 26972.3320 E_long = -31790.9516 Press = 766.1969 +Volume = 10997.4042 +---------------- Step 1905000 ----- CPU = 20663.3110 (sec) ---------------- +TotEng = -3306.9838 KinEng = 629.6032 Temp = 291.7387 +PotEng = -3936.5870 E_bond = 0.3018 E_angle = 1.5258 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 822.2542 +E_coul = 27030.0757 E_long = -31790.7446 Press = 1726.0859 +Volume = 10974.1449 +---------------- Step 1910000 ----- CPU = 20707.0278 (sec) ---------------- +TotEng = -3287.2838 KinEng = 631.4419 Temp = 292.5907 +PotEng = -3918.7257 E_bond = 1.3295 E_angle = 1.1139 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9863 +E_coul = 27181.9938 E_long = -31794.1491 Press = -920.1722 +Volume = 11135.4953 +---------------- Step 1915000 ----- CPU = 20750.1742 (sec) ---------------- +TotEng = -3352.6030 KinEng = 650.8655 Temp = 301.5910 +PotEng = -4003.4686 E_bond = 0.5061 E_angle = 1.3567 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8934 +E_coul = 27030.9060 E_long = -31791.1307 Press = 26.3380 +Volume = 10850.7227 +---------------- Step 1920000 ----- CPU = 20795.4614 (sec) ---------------- +TotEng = -3326.4242 KinEng = 623.6691 Temp = 288.9890 +PotEng = -3950.0932 E_bond = 1.8228 E_angle = 1.0279 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.4775 +E_coul = 27128.2318 E_long = -31790.6533 Press = -763.5272 +Volume = 10833.5817 +---------------- Step 1925000 ----- CPU = 20846.1453 (sec) ---------------- +TotEng = -3327.6005 KinEng = 640.4038 Temp = 296.7434 +PotEng = -3968.0043 E_bond = 2.5733 E_angle = 1.6854 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.0067 +E_coul = 27009.8061 E_long = -31791.0758 Press = 1748.7126 +Volume = 10690.5979 +---------------- Step 1930000 ----- CPU = 20900.9170 (sec) ---------------- +TotEng = -3302.7293 KinEng = 661.4599 Temp = 306.5001 +PotEng = -3964.1892 E_bond = 2.0007 E_angle = 2.2530 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9477 +E_coul = 27046.0816 E_long = -31789.4721 Press = 454.3769 +Volume = 11026.6120 +---------------- Step 1935000 ----- CPU = 20954.3279 (sec) ---------------- +TotEng = -3296.8627 KinEng = 666.8006 Temp = 308.9748 +PotEng = -3963.6633 E_bond = 0.5899 E_angle = 2.6004 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.2467 +E_coul = 27130.6974 E_long = -31792.7977 Press = -982.2903 +Volume = 11021.2084 +---------------- Step 1940000 ----- CPU = 21010.1625 (sec) ---------------- +TotEng = -3305.9536 KinEng = 664.3945 Temp = 307.8599 +PotEng = -3970.3480 E_bond = 0.7778 E_angle = 1.8617 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3457 +E_coul = 27088.6582 E_long = -31792.9914 Press = -196.4438 +Volume = 10934.9429 +---------------- Step 1945000 ----- CPU = 21065.0258 (sec) ---------------- +TotEng = -3231.1973 KinEng = 670.3186 Temp = 310.6050 +PotEng = -3901.5158 E_bond = 0.8548 E_angle = 1.9385 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.4762 +E_coul = 27174.5381 E_long = -31791.3234 Press = 151.6923 +Volume = 10766.4451 +---------------- Step 1950000 ----- CPU = 21120.5029 (sec) ---------------- +TotEng = -3380.7645 KinEng = 619.8127 Temp = 287.2021 +PotEng = -4000.5772 E_bond = 2.2258 E_angle = 3.0281 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.4905 +E_coul = 27007.2287 E_long = -31787.5503 Press = 284.0721 +Volume = 10858.0334 +---------------- Step 1955000 ----- CPU = 21176.8812 (sec) ---------------- +TotEng = -3285.9462 KinEng = 672.1361 Temp = 311.4471 +PotEng = -3958.0823 E_bond = 1.5151 E_angle = 1.4947 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.4918 +E_coul = 27155.9675 E_long = -31788.5513 Press = -1205.8872 +Volume = 10956.1558 +---------------- Step 1960000 ----- CPU = 21231.1251 (sec) ---------------- +TotEng = -3379.6935 KinEng = 647.8527 Temp = 300.1950 +PotEng = -4027.5462 E_bond = 0.4463 E_angle = 1.2530 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.3072 +E_coul = 26924.9339 E_long = -31793.4866 Press = 1192.2753 +Volume = 11064.9333 +---------------- Step 1965000 ----- CPU = 21284.8177 (sec) ---------------- +TotEng = -3302.5080 KinEng = 665.0739 Temp = 308.1747 +PotEng = -3967.5819 E_bond = 0.8154 E_angle = 1.8899 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.5320 +E_coul = 27118.5190 E_long = -31791.3381 Press = -387.5765 +Volume = 10685.9394 +---------------- Step 1970000 ----- CPU = 21339.4852 (sec) ---------------- +TotEng = -3310.6777 KinEng = 645.2407 Temp = 298.9846 +PotEng = -3955.9184 E_bond = 0.9583 E_angle = 1.7708 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.8729 +E_coul = 27027.3538 E_long = -31791.8742 Press = 1721.5893 +Volume = 10838.1513 +---------------- Step 1975000 ----- CPU = 21394.4296 (sec) ---------------- +TotEng = -3293.8396 KinEng = 626.2409 Temp = 290.1807 +PotEng = -3920.0805 E_bond = 2.3576 E_angle = 1.1591 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.0276 +E_coul = 27120.6063 E_long = -31790.2310 Press = 355.8617 +Volume = 11018.1056 +---------------- Step 1980000 ----- CPU = 21443.9753 (sec) ---------------- +TotEng = -3300.3645 KinEng = 641.3931 Temp = 297.2018 +PotEng = -3941.7577 E_bond = 1.6449 E_angle = 1.4160 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1227 +E_coul = 27088.7628 E_long = -31789.7041 Press = 475.5298 +Volume = 11011.3058 +---------------- Step 1985000 ----- CPU = 21498.8690 (sec) ---------------- +TotEng = -3311.5709 KinEng = 653.2603 Temp = 302.7007 +PotEng = -3964.8312 E_bond = 1.0840 E_angle = 1.5903 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4697 +E_coul = 27042.8036 E_long = -31791.7788 Press = 839.8090 +Volume = 10876.5021 +---------------- Step 1990000 ----- CPU = 21550.3603 (sec) ---------------- +TotEng = -3294.9736 KinEng = 661.1827 Temp = 306.3717 +PotEng = -3956.1562 E_bond = 0.7249 E_angle = 1.7686 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.2246 +E_coul = 27046.5113 E_long = -31791.3855 Press = 598.7694 +Volume = 11098.6755 +---------------- Step 1995000 ----- CPU = 21605.2076 (sec) ---------------- +TotEng = -3304.1568 KinEng = 656.7897 Temp = 304.3361 +PotEng = -3960.9466 E_bond = 0.8095 E_angle = 1.3723 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.3227 +E_coul = 27024.8726 E_long = -31791.3235 Press = 1007.3072 +Volume = 11109.8619 adapt lambda = 1 q1 = -0.24 q2 = 0.06 ----------------- Step 2000000 ----- CPU = 10857.0905 (sec) ---------------- -TotEng = -3318.4521 KinEng = 662.2996 Temp = 306.8892 -PotEng = -3980.7517 E_bond = 4.7589 E_angle = 3.3067 -E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7976 -E_coul = 26983.6971 E_long = -31743.3120 Press = 217.9291 -Volume = 10848.0624 -Loop time of 10857.1 on 12 procs (12 MPI x 1 OpenMP) for 2000000 steps with 1085 atoms +---------------- Step 2000000 ----- CPU = 21659.6557 (sec) ---------------- +TotEng = -3266.6707 KinEng = 643.9110 Temp = 298.3685 +PotEng = -3910.5817 E_bond = 0.6121 E_angle = 0.9900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.2896 +E_coul = 27197.9879 E_long = -31790.4612 Press = -864.6034 +Volume = 11142.0630 +Loop time of 21659.7 on 8 procs for 2000000 steps with 1085 atoms -Pair time (%) = 7333.78 (67.5483) -Bond time (%) = 1.48827 (0.0137078) -Kspce time (%) = 1750.97 (16.1275) -Neigh time (%) = 139.228 (1.28237) -Comm time (%) = 619.275 (5.70388) -Outpt time (%) = 0.058737 (0.000541001) -Other time (%) = 1012.29 (9.32377) +Performance: 7.978 ns/day, 3.008 hours/ns, 92.338 timesteps/s +98.0% CPU use with 8 MPI tasks x 1 OpenMP threads -Nlocal: 90.4167 ave 105 max 79 min -Histogram: 2 0 0 2 4 2 1 0 0 1 -Nghost: 3971.75 ave 4040 max 3921 min -Histogram: 2 1 1 1 3 0 2 1 0 1 -Neighs: 34779.7 ave 39707 max 29889 min -Histogram: 1 1 1 0 1 5 1 1 0 1 +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14318 | 15987 | 17599 | 856.5 | 73.81 +Bond | 2.3085 | 2.5525 | 2.8938 | 10.7 | 0.01 +Kspace | 2183.9 | 3794.7 | 5464.9 |1758.3 | 17.52 +Neigh | 333.43 | 333.6 | 333.71 | 0.6 | 1.54 +Comm | 534.07 | 550.81 | 631.86 | 131.7 | 2.54 +Output | 0.097775 | 0.099218 | 0.10773 | 1.0 | 0.00 +Modify | 641.06 | 867.64 | 912.58 | 292.4 | 4.01 +Other | | 123.3 | | | 0.57 -Total # of neighbors = 417356 -Ave neighs/atom = 384.66 -Ave special neighs/atom = 2.00922 -Neighbor list builds = 80940 +Nlocal: 135.625 ave 142 max 128 min +Histogram: 1 0 1 0 0 3 0 2 0 1 +Nghost: 4260.00 ave 4302 max 4218 min +Histogram: 1 1 0 0 1 2 2 0 0 1 +Neighs: 1.25000 ave 6 max 0 min +Histogram: 6 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 80961 +Dangerous builds = 0 + +unfix ADAPT + +pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 1.0 # C4H Ow +pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw +pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow +pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # H Hw + +set type 1 charge -0.24 +Setting atom values ... + 1 settings made for charge +set type 2 charge 0.06 +Setting atom values ... + 4 settings made for charge + +run 100000 +PPPM initialization ... + extracting TIP4P info from pair style + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28527745 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.014796011 + estimated relative force accuracy = 4.4557748e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +adapt lambda = 0 q1 = -0 q2 = 0 +Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.27 | 12.28 Mbytes +---------------- Step 2000000 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -3266.7690 KinEng = 643.9110 Temp = 298.3685 +PotEng = -3910.6800 E_bond = 0.6121 E_angle = 0.9900 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.2036 +E_coul = 27093.7746 E_long = -31686.2602 Press = -890.1351 +Volume = 11142.0630 +---------------- Step 2005000 ----- CPU = 49.5236 (sec) ---------------- +TotEng = -3309.4434 KinEng = 631.9346 Temp = 292.8190 +PotEng = -3941.3780 E_bond = 0.7375 E_angle = 0.8201 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3483 +E_coul = 26999.3053 E_long = -31686.5892 Press = 332.1420 +Volume = 10946.9363 +---------------- Step 2010000 ----- CPU = 99.4575 (sec) ---------------- +TotEng = -3302.0284 KinEng = 652.7684 Temp = 302.4728 +PotEng = -3954.7969 E_bond = 1.5203 E_angle = 1.3820 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.9787 +E_coul = 27018.8859 E_long = -31686.5637 Press = -540.3059 +Volume = 10897.7958 +---------------- Step 2015000 ----- CPU = 150.8866 (sec) ---------------- +TotEng = -3304.6582 KinEng = 668.1428 Temp = 309.5968 +PotEng = -3972.8010 E_bond = 0.7936 E_angle = 1.6920 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9795 +E_coul = 26970.4127 E_long = -31688.6788 Press = -69.6793 +Volume = 11028.8673 +---------------- Step 2020000 ----- CPU = 202.1520 (sec) ---------------- +TotEng = -3308.6797 KinEng = 651.4515 Temp = 301.8625 +PotEng = -3960.1312 E_bond = 1.5329 E_angle = 1.9661 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2207 +E_coul = 26955.0043 E_long = -31683.8553 Press = 327.6134 +Volume = 10932.4740 +---------------- Step 2025000 ----- CPU = 255.1629 (sec) ---------------- +TotEng = -3348.6059 KinEng = 621.1743 Temp = 287.8330 +PotEng = -3969.7802 E_bond = 0.7533 E_angle = 0.9198 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.8102 +E_coul = 26919.7537 E_long = -31686.0172 Press = 1057.7973 +Volume = 10948.2820 +---------------- Step 2030000 ----- CPU = 302.9463 (sec) ---------------- +TotEng = -3265.0955 KinEng = 637.6083 Temp = 295.4480 +PotEng = -3902.7038 E_bond = 2.1313 E_angle = 2.4228 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.5497 +E_coul = 27117.7426 E_long = -31686.5502 Press = -1240.6472 +Volume = 10999.5200 +---------------- Step 2035000 ----- CPU = 350.3874 (sec) ---------------- +TotEng = -3306.8725 KinEng = 621.6636 Temp = 288.0598 +PotEng = -3928.5361 E_bond = 1.8106 E_angle = 2.7449 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5575 +E_coul = 27024.4352 E_long = -31689.0844 Press = 195.0988 +Volume = 10946.1781 +---------------- Step 2040000 ----- CPU = 404.4070 (sec) ---------------- +TotEng = -3299.8520 KinEng = 659.3829 Temp = 305.5377 +PotEng = -3959.2349 E_bond = 1.0716 E_angle = 2.2714 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.7529 +E_coul = 26995.9464 E_long = -31687.2772 Press = -248.2444 +Volume = 10918.8891 +---------------- Step 2045000 ----- CPU = 460.9298 (sec) ---------------- +TotEng = -3287.5784 KinEng = 684.5808 Temp = 317.2136 +PotEng = -3972.1592 E_bond = 1.7078 E_angle = 1.4998 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.7340 +E_coul = 27015.6950 E_long = -31685.7958 Press = -1476.0585 +Volume = 11146.9724 +---------------- Step 2050000 ----- CPU = 516.6722 (sec) ---------------- +TotEng = -3316.3498 KinEng = 676.7963 Temp = 313.6065 +PotEng = -3993.1461 E_bond = 0.3902 E_angle = 2.5802 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2122 +E_coul = 26974.1110 E_long = -31686.4397 Press = -890.6063 +Volume = 11008.4791 +---------------- Step 2055000 ----- CPU = 569.2882 (sec) ---------------- +TotEng = -3300.5979 KinEng = 621.9762 Temp = 288.2046 +PotEng = -3922.5741 E_bond = 0.7703 E_angle = 2.3313 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4991 +E_coul = 27013.1317 E_long = -31686.3064 Press = 219.4008 +Volume = 11083.8968 +---------------- Step 2060000 ----- CPU = 618.9817 (sec) ---------------- +TotEng = -3391.7150 KinEng = 644.8819 Temp = 298.8184 +PotEng = -4036.5969 E_bond = 0.3194 E_angle = 3.1073 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6698 +E_coul = 26888.8016 E_long = -31686.4950 Press = -290.5899 +Volume = 10863.2765 +---------------- Step 2065000 ----- CPU = 666.4607 (sec) ---------------- +TotEng = -3263.0246 KinEng = 697.9298 Temp = 323.3991 +PotEng = -3960.9543 E_bond = 0.2218 E_angle = 2.2417 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.8924 +E_coul = 26950.0066 E_long = -31684.3168 Press = 547.8518 +Volume = 10971.9798 +---------------- Step 2070000 ----- CPU = 714.5314 (sec) ---------------- +TotEng = -3324.3601 KinEng = 637.1285 Temp = 295.2257 +PotEng = -3961.4886 E_bond = 0.8719 E_angle = 4.0514 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.9798 +E_coul = 27011.6848 E_long = -31689.0764 Press = -737.9277 +Volume = 11120.0007 +---------------- Step 2075000 ----- CPU = 761.0899 (sec) ---------------- +TotEng = -3296.1301 KinEng = 642.7375 Temp = 297.8247 +PotEng = -3938.8676 E_bond = 3.0374 E_angle = 2.3303 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9135 +E_coul = 27021.7711 E_long = -31688.9199 Press = -110.4883 +Volume = 10861.0620 +---------------- Step 2080000 ----- CPU = 811.0906 (sec) ---------------- +TotEng = -3294.8029 KinEng = 659.8210 Temp = 305.7407 +PotEng = -3954.6240 E_bond = 0.5838 E_angle = 1.4505 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.6556 +E_coul = 27058.8156 E_long = -31684.1295 Press = -1188.3184 +Volume = 10908.8937 +---------------- Step 2085000 ----- CPU = 865.8539 (sec) ---------------- +TotEng = -3291.5918 KinEng = 627.7898 Temp = 290.8985 +PotEng = -3919.3816 E_bond = 0.6909 E_angle = 1.9700 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.2063 +E_coul = 27079.3323 E_long = -31689.5811 Press = -1094.0303 +Volume = 11172.8255 +---------------- Step 2090000 ----- CPU = 921.5029 (sec) ---------------- +TotEng = -3274.7814 KinEng = 677.9835 Temp = 314.1566 +PotEng = -3952.7649 E_bond = 0.2252 E_angle = 2.6618 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7735 +E_coul = 26999.2261 E_long = -31686.6515 Press = -196.9331 +Volume = 11059.4637 +---------------- Step 2095000 ----- CPU = 975.7337 (sec) ---------------- +TotEng = -3291.6210 KinEng = 643.5940 Temp = 298.2216 +PotEng = -3935.2150 E_bond = 0.4303 E_angle = 1.7105 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1796 +E_coul = 27028.7818 E_long = -31685.3172 Press = -282.2633 +Volume = 11039.2640 +adapt lambda = 1 q1 = -0.24 q2 = 0.06 +---------------- Step 2100000 ----- CPU = 1025.2218 (sec) ---------------- +TotEng = -3376.1731 KinEng = 618.1868 Temp = 286.4487 +PotEng = -3994.3599 E_bond = 0.1184 E_angle = 1.4788 +E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5450 +E_coul = 26930.6606 E_long = -31686.1628 Press = -305.5242 +Volume = 11195.7004 +Loop time of 1025.22 on 8 procs for 100000 steps with 1085 atoms + +Performance: 8.427 ns/day, 2.848 hours/ns, 97.540 timesteps/s +98.0% CPU use with 8 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 664.77 | 717.46 | 781.78 | 134.7 | 69.98 +Bond | 0.078611 | 0.11691 | 0.19565 | 9.7 | 0.01 +Kspace | 151.44 | 215.57 | 268.28 | 245.3 | 21.03 +Neigh | 16.024 | 16.04 | 16.055 | 0.2 | 1.56 +Comm | 26.393 | 27.671 | 31.236 | 27.8 | 2.70 +Output | 0.0047808 | 0.0048596 | 0.0053001 | 0.2 | 0.00 +Modify | 31.522 | 41.107 | 44.851 | 63.4 | 4.01 +Other | | 7.249 | | | 0.71 + +Nlocal: 135.625 ave 148 max 121 min +Histogram: 1 0 2 1 0 0 1 0 0 3 +Nghost: 4263.62 ave 4340 max 4179 min +Histogram: 1 0 1 1 1 1 0 1 1 1 +Neighs: 1.25000 ave 10 max 0 min +Histogram: 7 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 10 +Ave neighs/atom = 0.0092165899 +Ave special neighs/atom = 2.0092166 +Neighbor list builds = 4020 Dangerous builds = 0 # write_restart restart.*.lmp write_data data.*.lmp +System init for write_data ... PPPM initialization ... extracting TIP4P info from pair style - G vector (1/distance) = 0.28598 + using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) + G vector (1/distance) = 0.28515104 grid = 15 15 15 stencil order = 5 - estimated absolute RMS force accuracy = 0.0144038 - estimated relative force accuracy = 4.33768e-05 - using double precision FFTs - 3d grid and FFT values/proc = 2352 450 + estimated absolute RMS force accuracy = 0.014867543 + estimated relative force accuracy = 4.4773165e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2744 512 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12.25 + ghost atom cutoff = 12.25 + binsize = 6.125, bins = 4 4 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Total wall time: 6:34:20 diff --git a/tools/fep/README b/tools/fep/README index 0663963752..ff319d5051 100644 --- a/tools/fep/README +++ b/tools/fep/README @@ -2,6 +2,6 @@ These are utility scripts provided as part of the USER-FEP package for free energy perturbation simulations with soft-core pair potentials in LAMMPS. -The person who created these tools is Agilio Padua at Université -Blaise Pascal Clermont-Ferrand (agilio.padua at univ-bpclermont.fr) +The person who created these tools is Agilio Padua at ENS de Lyon +(agilio.padua at ens-lyon.fr) Contact him directly if you have questions. diff --git a/tools/fep/bar.py b/tools/fep/bar.py index a2c51a7164..46d4937a3c 100755 --- a/tools/fep/bar.py +++ b/tools/fep/bar.py @@ -1,15 +1,16 @@ #!/usr/bin/env python # bar.py - Bennet's acceptance ratio method for free energy calculation -import sys, math +import sys +import math if len(sys.argv) < 4: - print "Bennet's acceptance ratio method" - print "usage: bar.py temperature datafile01 datafile10 [delf_lo delf_hi]" - print " datafile01 contains (U_1 - U_0)_0 in 2nd column" - print " datafile10 contains (U_0 - U_1)_1 in 2nd column" - print " (first column is index, time step, etc. and is ignored)" - print " delf_lo and delf_hi are optional guesses bracketing the solution" + print("Bennet acceptance ratio method") + print("usage: bar.py temperature datafile01 datafile10 [delf_lo delf_hi]") + print(" datafile01 contains (U_1 - U_0)_0 in 2nd column") + print(" datafile10 contains (U_0 - U_1)_1 in 2nd column") + print(" (first column is index, time step, etc. and is ignored)") + print(" delf_lo and delf_hi are optional guesses bracketing the solution") sys.exit() if len(sys.argv) == 6: @@ -58,8 +59,8 @@ def bisect(func, xlo, xhi, xtol = 1.0e-4, maxit = 20): return xmid return xmid -print "Bennet's acceptance ratio method" -print sys.argv[1], " K" +print("Bennet acceptance ratio method") +print(sys.argv[1], " K") rt = 0.008314 / 4.184 * float(sys.argv[1]) eng01 = [] # read datafiles @@ -78,11 +79,11 @@ with open(sys.argv[3], 'r') as f: sys.stdout.write("solving") delf = bisect(bareq, delf_lo, delf_hi) -print "." +print(".") ave0 = avefermi(eng01, -delf) ave1 = avefermi(eng10, delf) -print "<...>0 = ", ave0 -print "<...>1 = ", ave1 -print "deltaA = ", delf +print("<...>0 = ", ave0) +print("<...>1 = ", ave1) +print("deltaA = ", delf) diff --git a/tools/fep/fdti.py b/tools/fep/fdti.py index c17eb5a037..1f3f86f001 100755 --- a/tools/fep/fdti.py +++ b/tools/fep/fdti.py @@ -1,12 +1,13 @@ #!/usr/bin/env python # fdti.py - integrate compute fep results using the trapezoidal rule -import sys, math +import sys +import math if len(sys.argv) < 3: - print "Finite Difference Thermodynamic Integration (Mezei 1987)" - print "Trapezoidal integration of compute_fep results at equally-spaced points" - print "usage: fdti.py temperature hderiv < fep.lmp" + print("Finite Difference Thermodynamic Integration (Mezei 1987)") + print("Trapezoidal integration of compute_fep results at equally-spaced points") + print("usage: fdti.py temperature hderiv < out.fep") sys.exit() rt = 0.008314 / 4.184 * float(sys.argv[1]) @@ -33,4 +34,4 @@ for line in sys.stdin: lo = hi i += 1 -print sum / i # int_0^1: divide by i == multiply by delta +print(sum/(i - 1)) # int_0^1: divide by i - 1 == multiply by delta diff --git a/tools/fep/fep.py b/tools/fep/fep.py index 3ed9290ea4..22ebaf38c6 100755 --- a/tools/fep/fep.py +++ b/tools/fep/fep.py @@ -1,11 +1,12 @@ #!/usr/bin/env python # fep.py - calculate free energy from compute fep results -import sys, math +import sys +import math if len(sys.argv) < 2: - print "Free Energy Perturbation" - print "usage: fep.py temperature < fep.lmp" + print("Free Energy Perturbation") + print("usage: fep.py temperature < out.fep") sys.exit() rt = 0.008314 / 4.184 * float(sys.argv[1]) @@ -20,4 +21,4 @@ for line in sys.stdin: v = float(tok[3]) sum += math.log(float(tok[2]) / v) -print -rt * sum +print(-rt * sum) diff --git a/tools/fep/nti.py b/tools/fep/nti.py index 716dea7cb3..ffe47fb908 100755 --- a/tools/fep/nti.py +++ b/tools/fep/nti.py @@ -1,12 +1,13 @@ #!/usr/bin/env python # nti.py - integrate compute fep results using the trapezoidal rule -import sys, math +import sys +import math if len(sys.argv) < 3: - print "Thermodynamic Integration with Numerical Derivative" - print "Trapezoidal integration of compute_fep results at equally-spaced points" - print "usage: nti.py temperature hderiv < fep.lmp" + print("Thermodynamic Integration with Numerical Derivative") + print("Trapezoidal integration of compute_fep results at equally-spaced points") + print("usage: nti.py temperature hderiv < out.fep") sys.exit() hderiv = float(sys.argv[2]) @@ -27,4 +28,4 @@ for line in sys.stdin: lo = hi i += 1 -print sum / i # int_0^1: divide by i == multiply by delta +print(sum/(i - 1)) # int_0^1: divide by i - 1 == multiply by delta