From 76ef7a9081b2316d82029db49e00343b1af9f30c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 27 Feb 2021 15:50:58 -0500 Subject: [PATCH 01/12] safer detection and load of lammps shared library --- python/lammps/core.py | 20 +++++++++----------- 1 file changed, 9 insertions(+), 11 deletions(-) diff --git a/python/lammps/core.py b/python/lammps/core.py index e13bf9585b..eaf78dfa0c 100644 --- a/python/lammps/core.py +++ b/python/lammps/core.py @@ -121,18 +121,16 @@ class lammps(object): lib_ext = ".so" if not self.lib: - try: - if not name: - self.lib = CDLL(join(modpath,"liblammps" + lib_ext),RTLD_GLOBAL) + if name: + libpath = join(modpath,"liblammps_%s" % name + lib_ext) + else: + libpath = join(modpath,"liblammps" + lib_ext) + if not os.path.isfile(libpath): + if name: + libpath = "liblammps_%s" % name + lib_ext else: - self.lib = CDLL(join(modpath,"liblammps_%s" % name + lib_ext), - RTLD_GLOBAL) - except: - if not name: - self.lib = CDLL("liblammps" + lib_ext,RTLD_GLOBAL) - else: - self.lib = CDLL("liblammps_%s" % name + lib_ext,RTLD_GLOBAL) - + libpath = "liblammps" + lib_ext + self.lib = CDLL(libpath,RTLD_GLOBAL) # declare all argument and return types for all library methods here. # exceptions are where the arguments depend on certain conditions and From 4b66c1e570889dea767d9429d4037dfc661ae588 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 1 Mar 2021 12:36:29 -0500 Subject: [PATCH 02/12] better error message for incorrect range string --- src/utils.cpp | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/utils.cpp b/src/utils.cpp index bf88238d4a..6e1b585242 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -414,6 +414,9 @@ void utils::bounds(const char *file, int line, const std::string &str, } if (error) { + if ((nlo <= 0) || (nhi <=0)) + error->all(file,line,fmt::format("Invalid range string: {}",str)); + if (nlo < nmin) error->all(file,line,fmt::format("Numeric index {} is out of bounds" "({}-{})",nlo,nmin,nmax)); From 21dd629acfc8398e7aaece063dc38676f3c95d8c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 3 Mar 2021 05:36:42 -0500 Subject: [PATCH 03/12] correct C7 in Ethanol example for USER-FEP. update logs --- .../fep01/data.init_conf_with_heptane | 2 +- .../USER/fep/C7inEthanol/fep01/in.insertion | 4 +- .../USER/fep/C7inEthanol/fep01/log.insertion | 1110 ++++++++++++++++ .../USER/fep/C7inEthanol/fep01/log.lammps | 1125 ----------------- .../fep10/data.init_conf_with_heptane | 2 +- .../USER/fep/C7inEthanol/fep10/in.deletion | 2 +- .../USER/fep/C7inEthanol/fep10/log.deletion | 1110 ++++++++++++++++ .../USER/fep/C7inEthanol/fep10/log.lammps | 1125 ----------------- 8 files changed, 2225 insertions(+), 2255 deletions(-) create mode 100644 examples/USER/fep/C7inEthanol/fep01/log.insertion delete mode 100644 examples/USER/fep/C7inEthanol/fep01/log.lammps create mode 100644 examples/USER/fep/C7inEthanol/fep10/log.deletion delete mode 100644 examples/USER/fep/C7inEthanol/fep10/log.lammps diff --git a/examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane b/examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane index 6483512de1..c225d11cbc 100644 --- a/examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane +++ b/examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane @@ -26,7 +26,7 @@ Masses 7 12.0112 8 1.00797 -Pair Coeffs # lj/class2/coul/long +Pair Coeffs # hybrid 1 lj/class2/coul/long 0.054 4.01 2 lj/class2/coul/long 0.054 4.01 diff --git a/examples/USER/fep/C7inEthanol/fep01/in.insertion b/examples/USER/fep/C7inEthanol/fep01/in.insertion index 243d837515..ff8ab838ed 100644 --- a/examples/USER/fep/C7inEthanol/fep01/in.insertion +++ b/examples/USER/fep/C7inEthanol/fep01/in.insertion @@ -12,7 +12,7 @@ improper_style class2 pair_modify mix sixthpower tail yes special_bonds lj/coul 0 0 1 -read_data data.init_conf_without_heptane +read_data data.init_conf_with_heptane pair_coeff 1 6 lj/class2/coul/long/soft 0.054 4.01 0.0 pair_coeff 2 6 lj/class2/coul/long/soft 0.054 4.01 0.0 @@ -47,7 +47,7 @@ fix ADAPT all adapt/fep 10 & atom charge 8 v_q3 & after yes -thermo_style custom step spcpu temp press vol etotal pe v_lambda v_q1 v_q2 v_q3 +thermo_style custom step temp press vol etotal pe v_lambda v_q1 v_q2 v_q3 thermo_modify line one thermo 100 diff --git a/examples/USER/fep/C7inEthanol/fep01/log.insertion b/examples/USER/fep/C7inEthanol/fep01/log.insertion new file mode 100644 index 0000000000..f01ef7ab99 --- /dev/null +++ b/examples/USER/fep/C7inEthanol/fep01/log.insertion @@ -0,0 +1,1110 @@ +LAMMPS (10 Feb 2021) + using 1 OpenMP thread(s) per MPI task +# LAMMPS atomistic input script + +echo screen +Reading data file ... + orthogonal box = (-0.50514130 -0.80620338 -0.86275307) to (15.783110 15.482048 15.425498) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 383 atoms + reading velocities ... + 383 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 9 = max dihedrals/atom + scanning impropers ... + 4 = max impropers/atom + reading bonds ... + 342 bonds + reading angles ... + 562 angles + reading dihedrals ... + 534 dihedrals + reading impropers ... + 348 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 1 + special bond factors coul: 0 0 1 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 10 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.007 seconds +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.28828666 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0027939448 + estimated relative force accuracy = 8.4138816e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 2448 300 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.5 + ghost atom cutoff = 11.5 + binsize = 5.75, bins = 3 3 3 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/class2/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/class2/coul/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) = 14.61 | 14.61 | 14.61 Mbytes +Step Temp Press Volume TotEng PotEng v_lambda v_q1 v_q2 v_q3 + 0 301.82904 579.96898 4321.3892 -66.809665 -410.49317 0 -0 -0 0 + 100 298.04375 3090.4081 4321.3892 -54.818497 -394.19181 0.001 -0.000159 -0.000106 5.3e-05 + 200 310.33092 -309.90863 4321.3892 -21.078191 -374.44253 0.002 -0.000318 -0.000212 0.000106 + 300 315.61088 1525.1481 4321.3892 -18.374238 -377.75071 0.003 -0.000477 -0.000318 0.000159 + 400 312.54182 -2664.5216 4321.3892 -32.881889 -388.76371 0.004 -0.000636 -0.000424 0.000212 + 500 286.50403 -1376.585 4321.3892 -50.134034 -376.36742 0.005 -0.000795 -0.00053 0.000265 + 600 300.60023 284.99213 4321.3892 -47.171677 -389.45598 0.006 -0.000954 -0.000636 0.000318 + 700 308.29732 1073.8696 4321.3892 -12.684485 -363.73323 0.007 -0.001113 -0.000742 0.000371 + 800 317.48487 -1462.3237 4321.3892 4.0636226 -357.4467 0.008 -0.001272 -0.000848 0.000424 + 900 313.72493 -324.87731 4321.3892 -20.580103 -377.80909 0.009 -0.001431 -0.000954 0.000477 + 1000 302.99504 -677.38297 4321.3892 -38.758301 -383.76949 0.01 -0.00159 -0.00106 0.00053 + 1100 290.41103 142.78671 4321.3892 -46.421824 -377.10399 0.011 -0.001749 -0.001166 0.000583 + 1200 298.74012 581.79745 4321.3892 -41.220211 -381.38645 0.012 -0.001908 -0.001272 0.000636 + 1300 313.23116 -2783.1664 4321.3892 -17.916068 -374.58282 0.013 -0.002067 -0.001378 0.000689 + 1400 301.70712 2170.0306 4321.3892 -26.458336 -370.00302 0.014 -0.002226 -0.001484 0.000742 + 1500 300.7174 -349.15537 4321.3892 -56.891329 -399.30904 0.015 -0.002385 -0.00159 0.000795 + 1600 287.41874 -277.81952 4321.3892 -60.628822 -387.90376 0.016 -0.002544 -0.001696 0.000848 + 1700 295.56039 -432.98283 4321.3892 -47.370139 -383.91573 0.017 -0.002703 -0.001802 0.000901 + 1800 315.72043 -1188.9921 4321.3892 -13.937078 -373.43828 0.018 -0.002862 -0.001908 0.000954 + 1900 313.53863 1643.3549 4321.3892 7.365603 -349.65126 0.019 -0.003021 -0.002014 0.001007 + 2000 311.18112 2374.3207 4321.3892 -9.7438284 -364.07626 0.02 -0.00318 -0.00212 0.00106 + 2100 295.24032 466.16796 4321.3892 -35.490821 -371.67195 0.021 -0.003339 -0.002226 0.001113 + 2200 282.87179 1636.0111 4321.3892 -42.323637 -364.4211 0.022 -0.003498 -0.002332 0.001166 + 2300 297.18685 -883.97776 4321.3892 -28.787759 -367.18534 0.023 -0.003657 -0.002438 0.001219 + 2400 318.59775 -2303.6196 4321.3892 -0.72587064 -363.50339 0.024 -0.003816 -0.002544 0.001272 + 2500 318.14209 -1461.3376 4321.3892 10.908186 -351.35049 0.025 -0.003975 -0.00265 0.001325 + 2600 287.25603 -415.77214 4321.3892 -24.947283 -352.03694 0.026 -0.004134 -0.002756 0.001378 + 2700 299.7018 378.58595 4321.3892 -42.796358 -384.05763 0.027 -0.004293 -0.002862 0.001431 + 2800 295.31255 -659.08579 4321.3892 -32.284662 -368.54804 0.028 -0.004452 -0.002968 0.001484 + 2900 309.8795 -4375.3467 4321.3892 -17.276945 -370.12726 0.029 -0.004611 -0.003074 0.001537 + 3000 287.91462 -7149.9948 4321.3892 -20.860314 -348.6999 0.03 -0.00477 -0.00318 0.00159 + 3100 293.82623 -3141.0831 4321.3892 -58.217371 -392.78832 0.031 -0.004929 -0.003286 0.001643 + 3200 289.44842 1093.5854 4321.3892 -67.992612 -397.57868 0.032 -0.005088 -0.003392 0.001696 + 3300 307.05658 1703.2518 4321.3892 -40.261604 -389.89754 0.033 -0.005247 -0.003498 0.001749 + 3400 299.23166 2098.2994 4321.3892 -25.839494 -366.56544 0.034 -0.005406 -0.003604 0.001802 + 3500 309.34366 -3314.0796 4321.3892 -22.930693 -375.17086 0.035 -0.005565 -0.00371 0.001855 + 3600 301.97112 -490.00268 4321.3892 -40.22153 -384.06682 0.036 -0.005724 -0.003816 0.001908 + 3700 292.86439 878.02723 4321.3892 -69.918206 -403.39394 0.037 -0.005883 -0.003922 0.001961 + 3800 281.14885 -2891.3546 4321.3892 -95.496901 -415.63251 0.038 -0.006042 -0.004028 0.002014 + 3900 275.25119 -3419.5961 4321.3892 -91.728484 -405.1486 0.039 -0.006201 -0.004134 0.002067 + 4000 299.64046 -18.604078 4321.3892 -45.109096 -386.30053 0.04 -0.00636 -0.00424 0.00212 + 4100 303.20774 -2149.4767 4321.3892 -22.706072 -367.95946 0.041 -0.006519 -0.004346 0.002173 + 4200 323.557 778.60454 4321.3892 -13.360431 -381.7849 0.042 -0.006678 -0.004452 0.002226 + 4300 306.93701 -843.67288 4321.3892 -28.429922 -377.92972 0.043 -0.006837 -0.004558 0.002279 + 4400 287.89062 -1549.2749 4321.3892 -51.085751 -378.898 0.044 -0.006996 -0.004664 0.002332 + 4500 282.37972 -3495.7993 4321.3892 -54.898155 -376.43531 0.045 -0.007155 -0.00477 0.002385 + 4600 288.88738 -2975.6583 4321.3892 -23.652516 -352.59975 0.046 -0.007314 -0.004876 0.002438 + 4700 323.41364 -430.21274 4321.3892 1.4373448 -366.82389 0.047 -0.007473 -0.004982 0.002491 + 4800 320.2132 -800.62589 4321.3892 -15.785916 -380.4029 0.048 -0.007632 -0.005088 0.002544 + 4900 285.99636 -1048.0143 4321.3892 -37.750515 -363.40583 0.049 -0.007791 -0.005194 0.002597 + 5000 287.88435 -714.387 4321.3892 -46.68084 -374.48595 0.05 -0.00795 -0.0053 0.00265 + 5100 301.98965 -1111.2563 4321.3892 -42.662038 -386.52843 0.051 -0.008109 -0.005406 0.002703 + 5200 295.24007 206.2696 4321.3892 -26.867836 -363.04868 0.052 -0.008268 -0.005512 0.002756 + 5300 332.83924 684.28212 4321.3892 -5.4953979 -384.48926 0.053 -0.008427 -0.005618 0.002809 + 5400 312.95934 688.8947 4321.3892 -19.110192 -375.46743 0.054 -0.008586 -0.005724 0.002862 + 5500 290.50919 685.04219 4321.3892 -49.889413 -380.68335 0.055 -0.008745 -0.00583 0.002915 + 5600 290.44519 -1431.0927 4321.3892 -59.978304 -390.69936 0.056 -0.008904 -0.005936 0.002968 + 5700 296.11392 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4321.3892 -5.8956068 -354.40717 0.089 -0.014151 -0.009434 0.004717 + 9000 331.52736 417.55849 4321.3892 30.278352 -347.22172 0.09 -0.01431 -0.00954 0.00477 + 9100 343.18027 783.58867 4321.3892 38.498844 -352.27004 0.091 -0.014469 -0.009646 0.004823 + 9200 302.01218 -1267.6362 4321.3892 -11.644506 -355.53655 0.092 -0.014628 -0.009752 0.004876 + 9300 299.59771 -97.992875 4321.3892 -34.383643 -375.5264 0.093 -0.014787 -0.009858 0.004929 + 9400 301.96196 -522.15506 4321.3892 -56.429548 -400.2644 0.094 -0.014946 -0.009964 0.004982 + 9500 299.2726 45.199502 4321.3892 -67.484245 -408.2568 0.095 -0.015105 -0.01007 0.005035 + 9600 300.59526 1947.1344 4321.3892 -59.996761 -402.2754 0.096 -0.015264 -0.010176 0.005088 + 9700 298.85333 1339.0759 4321.3892 -27.282363 -367.57752 0.097 -0.015423 -0.010282 0.005141 + 9800 304.7682 1614.6836 4321.3892 -17.938407 -364.96864 0.098 -0.015582 -0.010388 0.005194 + 9900 314.06198 -381.90153 4321.3892 -26.978005 -384.59078 0.099 -0.015741 -0.010494 0.005247 + 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99600 294.86767 -2615.0053 4321.3892 -32.466953 -368.22376 0.996 -0.158364 -0.105576 0.052788 + 99700 310.19179 3993.299 4321.3892 -67.550991 -420.7569 0.997 -0.158523 -0.105682 0.052841 + 99800 295.81008 -3918.2897 4321.3892 -87.924529 -424.75443 0.998 -0.158682 -0.105788 0.052894 + 99900 282.77917 -3831.5119 4321.3892 -83.36447 -405.35647 0.999 -0.158841 -0.105894 0.052947 + 100000 317.98276 3771.4424 4321.3892 -56.696144 -418.7734 1 -0.159 -0.106 0.053 +Loop time of 93.0112 on 4 procs for 100000 steps with 383 atoms + +Performance: 92.892 ns/day, 0.258 hours/ns, 1075.139 timesteps/s +95.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 46.179 | 49.095 | 51.598 | 29.6 | 52.78 +Bond | 7.6472 | 7.9701 | 8.3621 | 10.2 | 8.57 +Kspace | 24.203 | 27.04 | 30.176 | 43.9 | 29.07 +Neigh | 3.0042 | 3.0132 | 3.0219 | 0.5 | 3.24 +Comm | 4.3207 | 4.3772 | 4.4554 | 2.6 | 4.71 +Output | 0.022658 | 0.0522 | 0.1405 | 22.3 | 0.06 +Modify | 1.033 | 1.0845 | 1.1318 | 4.2 | 1.17 +Other | | 0.3793 | | | 0.41 + +Nlocal: 95.7500 ave 104 max 89 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Nghost: 3288.50 ave 3291 max 3283 min +Histogram: 1 0 0 0 0 0 0 1 0 2 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0.0000000 +Ave special neighs/atom = 4.7206266 +Neighbor list builds = 2992 +Dangerous builds = 0 +System init for write_data ... +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.28828666 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0027939412 + estimated relative force accuracy = 8.4138709e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 2448 300 +Total wall time: 0:01:33 diff --git a/examples/USER/fep/C7inEthanol/fep01/log.lammps b/examples/USER/fep/C7inEthanol/fep01/log.lammps deleted file mode 100644 index fbd4a49a3e..0000000000 --- a/examples/USER/fep/C7inEthanol/fep01/log.lammps +++ /dev/null @@ -1,1125 +0,0 @@ -LAMMPS (27 Nov 2018) -# LAMMPS atomistic input script - -echo screen - orthogonal box = (-0.505141 -0.806203 -0.862753) to (15.7831 15.482 15.4255) - 4 by 2 by 2 MPI processor grid -WARNING: Pair style in data file differs from currently defined pair style (../read_data.cpp:580) - reading atoms ... - 383 atoms - reading velocities ... - 383 velocities - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 9 = max dihedrals/atom - scanning impropers ... - 4 = max impropers/atom - reading bonds ... - 342 bonds - reading angles ... - 562 angles - reading dihedrals ... - 534 dihedrals - reading impropers ... - 348 impropers - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 10 = max # of special neighbors -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.288287 - grid = 10 10 10 - stencil order = 5 - estimated absolute RMS force accuracy = 0.00279394 - estimated relative force accuracy = 8.41388e-06 - using double precision FFTs - 3d grid and FFT values/proc = 1296 90 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 11.5 - ghost atom cutoff = 11.5 - binsize = 5.75, bins = 3 3 3 - 3 neighbor lists, perpetual/occasional/extra = 3 0 0 - (1) pair lj/class2/coul/long, perpetual, skip from (3) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (2) pair lj/class2/coul/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) = 13.61 | 13.92 | 14.89 Mbytes -Step S/CPU Temp Press Volume TotEng PotEng v_lambda v_q1 v_q2 v_q3 - 0 0 301.82904 533.3184 4321.3892 -79.144423 -422.82793 1 -0.159 -0.106 0.053 - 100 799.51858 297.06821 2966.9114 4321.3892 -67.550969 -405.81346 0.999 -0.158841 -0.105894 0.052947 - 200 1111.1841 310.89475 -1076.6004 4321.3892 -32.998901 -387.00525 0.998 -0.158682 -0.105788 0.052894 - 300 1459.1789 313.65424 320.85082 4321.3892 -29.026776 -386.17527 0.997 -0.158523 -0.105682 0.052841 - 400 1415.1559 311.37233 -4525.9921 4321.3892 -43.910969 -398.46112 0.996 -0.158364 -0.105576 0.052788 - 500 1489.9869 288.38744 -1783.6133 4321.3892 -59.978436 -388.3564 0.995 -0.158205 -0.10547 0.052735 - 600 1372.2162 300.78589 2406.4287 4321.3892 -58.529306 -401.025 0.994 -0.158046 -0.105364 0.052682 - 700 1273.4802 302.48787 1188.4083 4321.3892 -19.664773 -364.09847 0.993 -0.157887 -0.105258 0.052629 - 800 1379.5701 324.19685 3525.573 4321.3892 -6.5601902 -375.71324 0.992 -0.157728 -0.105152 0.052576 - 900 1417.4117 302.20264 580.80929 4321.3892 -31.492626 -375.60153 0.991 -0.157569 -0.105046 0.052523 - 1000 1423.0943 288.09813 -3390.5518 4321.3892 -50.795041 -378.84358 0.99 -0.15741 -0.10494 0.05247 - 1100 1339.6567 279.41478 -1585.8135 4321.3892 -65.305421 -383.46649 0.989 -0.157251 -0.104834 0.052417 - 1200 1283.0804 297.57659 -5628.1846 4321.3892 -61.457533 -400.2989 0.988 -0.157092 -0.104728 0.052364 - 1300 1374.8154 302.95867 2800.3971 4321.3892 -25.223933 -370.19371 0.987 -0.156933 -0.104622 0.052311 - 1400 1548.7979 314.63757 169.32405 4321.3892 -9.2461401 -367.51433 0.986 -0.156774 -0.104516 0.052258 - 1500 1543.4384 302.78598 2667.3171 4321.3892 -28.872419 -373.64556 0.985 -0.156615 -0.10441 0.052205 - 1600 1505.9924 307.4754 -3144.1719 4321.3892 -42.805804 -392.91864 0.984 -0.156456 -0.104304 0.052152 - 1700 1519.2347 291.11376 -51.878589 4321.3892 -44.622256 -376.1046 0.983 -0.156297 -0.104198 0.052099 - 1800 1442.3107 297.91891 1568.4932 4321.3892 -38.314165 -377.54533 0.982 -0.156138 -0.104092 0.052046 - 1900 1416.7513 299.44141 -3439.0539 4321.3892 -34.396006 -375.36079 0.981 -0.155979 -0.103986 0.051993 - 2000 1320.1308 311.55135 -4036.9906 4321.3892 -38.635681 -393.38969 0.98 -0.15582 -0.10388 0.05194 - 2100 1352.1874 294.77184 1722.2251 4321.3892 -52.682147 -388.32983 0.979 -0.155661 -0.103774 0.051887 - 2200 1398.9382 275.77965 -798.41267 4321.3892 -87.333361 -401.35522 0.978 -0.155502 -0.103668 0.051834 - 2300 1401.8526 288.31697 1440.4268 4321.3892 -95.443884 -423.7416 0.977 -0.155343 -0.103562 0.051781 - 2400 1410.2793 300.6133 1047.3407 4321.3892 -67.450573 -409.74975 0.976 -0.155184 -0.103456 0.051728 - 2500 1342.2665 304.4924 4512.7456 4321.3892 -46.485002 -393.20119 0.975 -0.155025 -0.10335 0.051675 - 2600 1399.6709 304.59021 -1440.2459 4321.3892 -41.296463 -388.12403 0.974 -0.154866 -0.103244 0.051622 - 2700 1393.5595 307.63992 1801.3517 4321.3892 -35.974699 -386.27487 0.973 -0.154707 -0.103138 0.051569 - 2800 1416.1276 301.99824 680.3111 4321.3892 -37.283922 -381.16009 0.972 -0.154548 -0.103032 0.051516 - 2900 1467.076 290.21584 -655.51621 4321.3892 -55.113989 -385.5739 0.971 -0.154389 -0.102926 0.051463 - 3000 1507.7721 284.82664 2047.2406 4321.3892 -81.291143 -405.61453 0.97 -0.15423 -0.10282 0.05141 - 3100 1470.3382 285.07726 -4149.6477 4321.3892 -85.012313 -409.62108 0.969 -0.154071 -0.102714 0.051357 - 3200 1514.1911 299.64651 1428.5333 4321.3892 -52.958903 -394.15722 0.968 -0.153912 -0.102608 0.051304 - 3300 1511.3429 311.60785 36.886282 4321.3892 -40.626937 -395.44527 0.967 -0.153753 -0.102502 0.051251 - 3400 1570.8737 299.11947 3828.1184 4321.3892 -43.612199 -384.2104 0.966 -0.153594 -0.102396 0.051198 - 3500 1588.4825 297.08441 2021.8438 4321.3892 -52.83333 -391.11427 0.965 -0.153435 -0.10229 0.051145 - 3600 1514.3641 294.38448 510.47993 4321.3892 -76.148011 -411.35462 0.964 -0.153276 -0.102184 0.051092 - 3700 1579.6325 267.42535 1976.3472 4321.3892 -92.292608 -396.80168 0.963 -0.153117 -0.102078 0.051039 - 3800 1579.4417 305.93263 -2594.8587 4321.3892 -60.46367 -408.8198 0.962 -0.152958 -0.101972 0.050986 - 3900 1556.0604 295.41636 -2413.3469 4321.3892 -39.598538 -375.98011 0.961 -0.152799 -0.101866 0.050933 - 4000 1480.4195 291.39244 23.97447 4321.3892 -39.171532 -370.9712 0.96 -0.15264 -0.10176 0.05088 - 4100 1427.5893 302.95007 -136.92129 4321.3892 -61.300632 -406.26062 0.959 -0.152481 -0.101654 0.050827 - 4200 1507.0531 290.0336 -1924.0805 4321.3892 -78.49136 -408.74376 0.958 -0.152322 -0.101548 0.050774 - 4300 1530.443 301.52983 1346.5118 4321.3892 -65.981817 -409.32462 0.957 -0.152163 -0.101442 0.050721 - 4400 1522.4039 296.09695 2033.2832 4321.3892 -38.949103 -376.10565 0.956 -0.152004 -0.101336 0.050668 - 4500 1469.3288 299.67261 -2870.5264 4321.3892 -36.881907 -378.10995 0.955 -0.151845 -0.10123 0.050615 - 4600 1476.1078 317.35258 -43.577562 4321.3892 -46.136233 -407.49591 0.954 -0.151686 -0.101124 0.050562 - 4700 1521.8164 285.69675 -2599.4101 4321.3892 -67.71719 -393.03135 0.953 -0.151527 -0.101018 0.050509 - 4800 1567.0075 297.89711 -3002.7695 4321.3892 -82.138424 -421.34476 0.952 -0.151368 -0.100912 0.050456 - 4900 1603.8725 292.54174 392.88991 4321.3892 -77.729344 -410.83769 0.951 -0.151209 -0.100806 0.050403 - 5000 1596.5842 324.83308 522.49599 4321.3892 -37.736703 -407.6142 0.95 -0.15105 -0.1007 0.05035 - 5100 1606.1392 312.9193 -878.4909 4321.3892 -35.650262 -391.96191 0.949 -0.150891 -0.100594 0.050297 - 5200 1596.9711 301.10369 4932.6479 4321.3892 -53.77998 -396.63755 0.948 -0.150732 -0.100488 0.050244 - 5300 1465.77 299.48781 -279.78852 4321.3892 -74.767934 -415.78555 0.947 -0.150573 -0.100382 0.050191 - 5400 1373.2951 283.80778 -213.42159 4321.3892 -98.619463 -421.78271 0.946 -0.150414 -0.100276 0.050138 - 5500 1420.5231 264.12997 -2228.6488 4321.3892 -130.10614 -430.86286 0.945 -0.150255 -0.10017 0.050085 - 5600 1515.9938 266.04428 -2171.6706 4321.3892 -108.55638 -411.49288 0.944 -0.150096 -0.100064 0.050032 - 5700 1549.72 276.23021 1058.2904 4321.3892 -77.55162 -392.08652 0.943 -0.149937 -0.099958 0.049979 - 5800 1522.7747 296.33023 2834.8108 4321.3892 -52.620617 -390.0428 0.942 -0.149778 -0.099852 0.049926 - 5900 1501.6416 310.56588 2024.1237 4321.3892 -35.466522 -389.0984 0.941 -0.149619 -0.099746 0.049873 - 6000 1518.1573 305.31866 90.498107 4321.3892 -37.024388 -384.68142 0.94 -0.14946 -0.09964 0.04982 - 6100 1492.5011 298.08903 1653.7952 4321.3892 -59.680839 -399.1057 0.939 -0.149301 -0.099534 0.049767 - 6200 1441.766 282.17236 -1566.1626 4321.3892 -77.565829 -398.86687 0.938 -0.149142 -0.099428 0.049714 - 6300 1425.2832 297.96681 -2194.5697 4321.3892 -58.623811 -397.90951 0.937 -0.148983 -0.099322 0.049661 - 6400 1555.6883 320.41355 286.39321 4321.3892 -19.662831 -384.50795 0.936 -0.148824 -0.099216 0.049608 - 6500 1569.0293 301.95644 -1411.1846 4321.3892 -24.09389 -367.92246 0.935 -0.148665 -0.09911 0.049555 - 6600 1459.2486 303.94603 428.05651 4321.3892 -48.559803 -394.65386 0.934 -0.148506 -0.099004 0.049502 - 6700 1407.3379 307.53794 1933.383 4321.3892 -65.054887 -415.23894 0.933 -0.148347 -0.098898 0.049449 - 6800 1396.4378 283.43758 -1552.7689 4321.3892 -67.772351 -390.51406 0.932 -0.148188 -0.098792 0.049396 - 6900 1312.334 294.20856 -86.309891 4321.3892 -60.748487 -395.75478 0.931 -0.148029 -0.098686 0.049343 - 7000 1328.9804 309.35057 -1620.5208 4321.3892 -35.894847 -388.14288 0.93 -0.14787 -0.09858 0.04929 - 7100 1271.3608 307.56399 -1880.8175 4321.3892 -18.413736 -368.62745 0.929 -0.147711 -0.098474 0.049237 - 7200 1280.4326 306.93914 -851.36608 4321.3892 -46.917022 -396.41924 0.928 -0.147552 -0.098368 0.049184 - 7300 1365.3317 299.9729 828.31029 4321.3892 -75.239942 -416.80992 0.927 -0.147393 -0.098262 0.049131 - 7400 1450.2442 315.71577 -2258.2975 4321.3892 -77.889538 -437.38543 0.926 -0.147234 -0.098156 0.049078 - 7500 1506.8723 300.07141 -1066.1338 4321.3892 -81.309686 -422.99183 0.925 -0.147075 -0.09805 0.049025 - 7600 1479.5677 300.46763 2522.7745 4321.3892 -59.141607 -401.27491 0.924 -0.146916 -0.097944 0.048972 - 7700 1486.7071 313.96637 534.54997 4321.3892 -32.408256 -389.91217 0.923 -0.146757 -0.097838 0.048919 - 7800 1460.0973 321.9645 5106.3828 4321.3892 -36.110275 -402.72141 0.922 -0.146598 -0.097732 0.048866 - 7900 1473.6768 307.50736 -3942.5615 4321.3892 -65.330897 -415.48013 0.921 -0.146439 -0.097626 0.048813 - 8000 1504.0498 294.39848 -1832.9535 4321.3892 -70.459732 -405.68229 0.92 -0.14628 -0.09752 0.04876 - 8100 1468.7781 304.28718 -189.43195 4321.3892 -55.133331 -401.61584 0.919 -0.146121 -0.097414 0.048707 - 8200 1557.1646 319.02283 4230.5317 4321.3892 -47.629777 -410.89132 0.918 -0.145962 -0.097308 0.048654 - 8300 1556.6952 293.4999 181.18352 4321.3892 -69.981799 -404.18117 0.917 -0.145803 -0.097202 0.048601 - 8400 1451.0615 274.30746 1400.9176 4321.3892 -92.417033 -404.76255 0.916 -0.145644 -0.097096 0.048548 - 8500 1390.1269 299.11094 -1413.3952 4321.3892 -73.457265 -414.04575 0.915 -0.145485 -0.09699 0.048495 - 8600 1526.8274 293.96637 -966.76211 4321.3892 -62.221729 -396.95226 0.914 -0.145326 -0.096884 0.048442 - 8700 1502.3239 300.59003 2603.3929 4321.3892 -51.141883 -393.41456 0.913 -0.145167 -0.096778 0.048389 - 8800 1477.6603 308.15475 -3167.6166 4321.3892 -51.633564 -402.51996 0.912 -0.145008 -0.096672 0.048336 - 8900 1404.4793 281.16982 486.65033 4321.3892 -84.815835 -404.97531 0.911 -0.144849 -0.096566 0.048283 - 9000 1424.7846 298.03984 -324.86358 4321.3892 -100.12166 -439.49052 0.91 -0.14469 -0.09646 0.04823 - 9100 1459.1724 296.61591 2439.8998 4321.3892 -85.458332 -423.2058 0.909 -0.144531 -0.096354 0.048177 - 9200 1531.9879 285.76254 -703.26192 4321.3892 -70.24585 -395.63492 0.908 -0.144372 -0.096248 0.048124 - 9300 1531.1159 309.08622 480.80176 4321.3892 -59.014943 -410.96197 0.907 -0.144213 -0.096142 0.048071 - 9400 1364.9221 302.81366 4047.2007 4321.3892 -46.537085 -391.34175 0.906 -0.144054 -0.096036 0.048018 - 9500 1319.5761 315.47312 -2178.3733 4321.3892 -40.286299 -399.5059 0.905 -0.143895 -0.09593 0.047965 - 9600 1391.9897 283.75501 5823.4447 4321.3892 -60.734392 -383.83755 0.904 -0.143736 -0.095824 0.047912 - 9700 1404.1358 290.17475 -1708.2225 4321.3892 -80.431455 -410.84458 0.903 -0.143577 -0.095718 0.047859 - 9800 1445.6242 292.05836 44.59996 4321.3892 -62.767593 -395.32553 0.902 -0.143418 -0.095612 0.047806 - 9900 1365.5774 298.31941 -223.25286 4321.3892 -35.976309 -375.6635 0.901 -0.143259 -0.095506 0.047753 - 10000 1343.7083 299.18429 1708.9208 4321.3892 -34.382217 -375.05423 0.9 -0.1431 -0.0954 0.0477 - 10100 1282.9797 308.71854 -652.52818 4321.3892 -46.004329 -397.5327 0.899 -0.142941 -0.095294 0.047647 - 10200 1278.3479 312.09094 2652.1454 4321.3892 -67.04801 -422.41643 0.898 -0.142782 -0.095188 0.047594 - 10300 1253.7734 284.06759 4280.0315 4321.3892 -101.02383 -424.48292 0.897 -0.142623 -0.095082 0.047541 - 10400 1213.7166 279.67797 3325.4782 4321.3892 -118.3233 -436.78406 0.896 -0.142464 -0.094976 0.047488 - 10500 1328.4058 300.54216 4902.639 4321.3892 -84.105683 -426.32386 0.895 -0.142305 -0.09487 0.047435 - 10600 1465.8074 301.81404 -2332.3657 4321.3892 -68.683729 -412.35015 0.894 -0.142146 -0.094764 0.047382 - 10700 1497.7154 299.59422 -974.5001 4321.3892 -48.852191 -389.99098 0.893 -0.141987 -0.094658 0.047329 - 10800 1508.0315 297.19353 -2907.1175 4321.3892 -32.148071 -370.55326 0.892 -0.141828 -0.094552 0.047276 - 10900 1506.1204 313.07882 2531.8457 4321.3892 -35.85479 -392.34808 0.891 -0.141669 -0.094446 0.047223 - 11000 1485.6 299.93491 -671.40624 4321.3892 -69.205125 -410.73184 0.89 -0.14151 -0.09434 0.04717 - 11100 1508.5851 288.40496 1294.2822 4321.3892 -77.440587 -405.8385 0.889 -0.141351 -0.094234 0.047117 - 11200 1474.6083 290.25797 2987.3865 4321.3892 -72.14407 -402.65195 0.888 -0.141192 -0.094128 0.047064 - 11300 1519.2505 289.05307 -2966.9913 4321.3892 -58.245234 -387.38113 0.887 -0.141033 -0.094022 0.047011 - 11400 1462.5515 311.58023 -276.8416 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-84.343844 -406.92573 0.084 -0.013356 -0.008904 0.004452 - 91700 1144.9321 289.77029 974.6449 4321.3892 -75.621497 -405.57407 0.083 -0.013197 -0.008798 0.004399 - 91800 1085.0704 296.98697 -4825.7121 4321.3892 -46.671488 -384.84148 0.082 -0.013038 -0.008692 0.004346 - 91900 1160.6722 297.70607 323.7418 4321.3892 -37.504047 -376.49285 0.081 -0.012879 -0.008586 0.004293 - 92000 1168.8859 305.08167 -2096.4485 4321.3892 -43.171767 -390.55894 0.08 -0.01272 -0.00848 0.00424 - 92100 1228.4777 286.00549 -806.12564 4321.3892 -47.22354 -372.88925 0.079 -0.012561 -0.008374 0.004187 - 92200 1372.4036 291.3722 43.696211 4321.3892 -39.431795 -371.20841 0.078 -0.012402 -0.008268 0.004134 - 92300 1455.7939 291.73081 -3739.2048 4321.3892 -13.699651 -345.88461 0.077 -0.012243 -0.008162 0.004081 - 92400 1424.055 307.65638 3533.0424 4321.3892 -12.784793 -363.10371 0.076 -0.012084 -0.008056 0.004028 - 92500 1298.4844 294.4471 208.34033 4321.3892 -38.759251 -374.03717 0.075 -0.011925 -0.00795 0.003975 - 92600 1297.8766 288.8217 -3247.9498 4321.3892 -58.775189 -387.64763 0.074 -0.011766 -0.007844 0.003922 - 92700 1395.0835 284.70355 2129.8976 4321.3892 -49.160932 -373.34416 0.073 -0.011607 -0.007738 0.003869 - 92800 1216.7991 289.23676 -1741.3631 4321.3892 -33.817002 -363.16207 0.072 -0.011448 -0.007632 0.003816 - 92900 1155.206 307.12046 261.50735 4321.3892 -29.923125 -379.63181 0.071 -0.011289 -0.007526 0.003763 - 93000 1086.6662 286.48532 -2352.5373 4321.3892 -35.507426 -361.7195 0.07 -0.01113 -0.00742 0.00371 - 93100 1021.7488 288.12336 1643.5186 4321.3892 -50.027452 -378.10471 0.069 -0.010971 -0.007314 0.003657 - 93200 1055.9022 289.43342 700.04289 4321.3892 -64.633436 -394.20243 0.068 -0.010812 -0.007208 0.003604 - 93300 1041.2651 292.0048 2394.1531 4321.3892 -51.57702 -384.07396 0.067 -0.010653 -0.007102 0.003551 - 93400 1053.6668 306.64253 1258.8092 4321.3892 -16.267508 -365.43199 0.066 -0.010494 -0.006996 0.003498 - 93500 1128.6811 309.42525 -2607.9261 4321.3892 -23.331773 -375.66484 0.065 -0.010335 -0.00689 0.003445 - 93600 1139.317 292.99169 -774.0168 4321.3892 -37.333014 -370.95369 0.064 -0.010176 -0.006784 0.003392 - 93700 1370.9087 290.86283 1786.595 4321.3892 -45.640938 -376.83756 0.063 -0.010017 -0.006678 0.003339 - 93800 1277.8603 318.07879 -422.91954 4321.3892 -46.284829 -408.47143 0.062 -0.009858 -0.006572 0.003286 - 93900 1121.6075 304.32679 5.9451702 4321.3892 -49.580127 -396.10774 0.061 -0.009699 -0.006466 0.003233 - 94000 1006.7719 283.12544 -733.87123 4321.3892 -46.292757 -368.67904 0.06 -0.00954 -0.00636 0.00318 - 94100 935.98726 309.35995 -2763.6937 4321.3892 -16.012954 -368.27167 0.059 -0.009381 -0.006254 0.003127 - 94200 920.27928 321.35685 4355.0455 4321.3892 9.3724178 -356.54681 0.058 -0.009222 -0.006148 0.003074 - 94300 967.97595 312.78817 2348.5812 4321.3892 -20.00037 -376.1627 0.057 -0.009063 -0.006042 0.003021 - 94400 1018.827 296.12119 -3374.9334 4321.3892 -32.84738 -370.03153 0.056 -0.008904 -0.005936 0.002968 - 94500 1021.8044 296.02242 1733.7546 4321.3892 -42.175723 -379.24741 0.055 -0.008745 -0.00583 0.002915 - 94600 1061.8865 291.58691 -3637.6907 4321.3892 -49.67462 -381.69572 0.054 -0.008586 -0.005724 0.002862 - 94700 1117.3251 299.85297 3597.4653 4321.3892 -57.409636 -398.84305 0.053 -0.008427 -0.005618 0.002809 - 94800 1131.5391 283.00102 3677.9322 4321.3892 -51.928185 -374.1728 0.052 -0.008268 -0.005512 0.002756 - 94900 1237.6831 305.71843 -1190.4296 4321.3892 -21.13139 -369.24363 0.051 -0.008109 -0.005406 0.002703 - 95000 1323.5844 308.04416 1255.5563 4321.3892 -7.0314362 -357.79191 0.05 -0.00795 -0.0053 0.00265 - 95100 1298.9324 314.70594 812.32969 4321.3892 -15.803668 -374.1497 0.049 -0.007791 -0.005194 0.002597 - 95200 1292.7408 299.68997 4369.0866 4321.3892 -48.802563 -390.05037 0.048 -0.007632 -0.005088 0.002544 - 95300 1313.8364 307.27814 -2352.9934 4321.3892 -54.373095 -404.26132 0.047 -0.007473 -0.004982 0.002491 - 95400 1201.8365 298.47877 -2718.7005 4321.3892 -45.986629 -385.85528 0.046 -0.007314 -0.004876 0.002438 - 95500 1103.6045 306.69668 -741.22716 4321.3892 -37.949989 -387.17613 0.045 -0.007155 -0.00477 0.002385 - 95600 1035.5871 286.79853 -1438.1728 4321.3892 -27.503416 -354.07213 0.044 -0.006996 -0.004664 0.002332 - 95700 1013.5068 320.48771 -5332.312 4321.3892 1.4199032 -363.50966 0.043 -0.006837 -0.004558 0.002279 - 95800 962.97959 304.6672 4340.0573 4321.3892 -20.784782 -367.70001 0.042 -0.006678 -0.004452 0.002226 - 95900 994.9843 299.96049 1484.318 4321.3892 -52.16709 -393.72294 0.041 -0.006519 -0.004346 0.002173 - 96000 1050.3279 294.67736 1439.7438 4321.3892 -48.622496 -384.1626 0.04 -0.00636 -0.00424 0.00212 - 96100 1088.3112 304.24734 -1088.2219 4321.3892 -36.639733 -383.07688 0.039 -0.006201 -0.004134 0.002067 - 96200 1132.9303 303.40913 326.74855 4321.3892 -18.241844 -363.72455 0.038 -0.006042 -0.004028 0.002014 - 96300 1230.6357 299.38135 -2205.1375 4321.3892 -14.056249 -354.95264 0.037 -0.005883 -0.003922 0.001961 - 96400 1209.7709 301.6218 130.93366 4321.3892 -45.370521 -388.81805 0.036 -0.005724 -0.003816 0.001908 - 96500 1204.9443 292.54592 -682.29661 4321.3892 -62.29541 -395.4085 0.035 -0.005565 -0.00371 0.001855 - 96600 1289.3438 300.5615 -174.9403 4321.3892 -57.725164 -399.96536 0.034 -0.005406 -0.003604 0.001802 - 96700 1338.818 308.2797 -1794.2828 4321.3892 -28.915577 -379.94425 0.033 -0.005247 -0.003498 0.001749 - 96800 1359.4009 305.91475 1486.7387 4321.3892 -8.4642777 -356.80006 0.032 -0.005088 -0.003392 0.001696 - 96900 1407.6407 306.58372 544.53377 4321.3892 -25.698784 -374.79629 0.031 -0.004929 -0.003286 0.001643 - 97000 1385.4966 288.17608 2812.0548 4321.3892 -36.040522 -364.17782 0.03 -0.00477 -0.00318 0.00159 - 97100 1184.017 311.13508 3386.5961 4321.3892 -35.636018 -389.91602 0.029 -0.004611 -0.003074 0.001537 - 97200 1052.5132 302.83751 -450.40793 4321.3892 -48.013358 -392.84518 0.028 -0.004452 -0.002968 0.001484 - 97300 936.51847 296.05186 2250.9701 4321.3892 -65.08671 -402.19191 0.027 -0.004293 -0.002862 0.001431 - 97400 879.09894 281.15562 204.89405 4321.3892 -79.023788 -399.1671 0.026 -0.004134 -0.002756 0.001378 - 97500 868.33473 269.68695 -3949.5957 4321.3892 -90.496345 -397.58063 0.025 -0.003975 -0.00265 0.001325 - 97600 915.76128 283.95639 441.03454 4321.3892 -55.42154 -378.754 0.024 -0.003816 -0.002544 0.001272 - 97700 896.34506 289.78136 -6167.1083 4321.3892 -37.414959 -367.38014 0.023 -0.003657 -0.002438 0.001219 - 97800 923.57325 298.24796 -2426.5007 4321.3892 -29.79808 -369.40392 0.022 -0.003498 -0.002332 0.001166 - 97900 939.86442 304.1769 -769.76822 4321.3892 -28.013008 -374.36994 0.021 -0.003339 -0.002226 0.001113 - 98000 965.49764 315.25564 4166.1952 4321.3892 -55.957081 -414.92904 0.02 -0.00318 -0.00212 0.00106 - 98100 1078.2676 307.26587 -1181.6991 4321.3892 -78.786952 -428.6612 0.019 -0.003021 -0.002014 0.001007 - 98200 1247.6092 289.07166 202.07604 4321.3892 -73.395206 -402.55228 0.018 -0.002862 -0.001908 0.000954 - 98300 1200.7015 285.31381 -2299.6769 4321.3892 -45.2464 -370.12452 0.017 -0.002703 -0.001802 0.000901 - 98400 1085.8992 311.10198 -3232.7903 4321.3892 -33.607942 -387.85026 0.016 -0.002544 -0.001696 0.000848 - 98500 1091.9796 292.79852 -1965.1408 4321.3892 -38.555567 -371.95629 0.015 -0.002385 -0.00159 0.000795 - 98600 1144.6557 290.76805 -4137.567 4321.3892 -50.778851 -381.86754 0.014 -0.002226 -0.001484 0.000742 - 98700 1170.8695 283.83023 2206.1755 4321.3892 -58.562343 -381.75115 0.013 -0.002067 -0.001378 0.000689 - 98800 1193.8331 287.40594 1967.1514 4321.3892 -74.339987 -401.60034 0.012 -0.001908 -0.001272 0.000636 - 98900 1230.3623 289.38887 -1622.2824 4321.3892 -78.82881 -408.34707 0.011 -0.001749 -0.001166 0.000583 - 99000 1266.8669 310.73931 4085.1571 4321.3892 -53.129655 -406.95901 0.01 -0.00159 -0.00106 0.00053 - 99100 1251.781 306.15188 1860.7013 4321.3892 -29.112509 -377.71829 0.009 -0.001431 -0.000954 0.000477 - 99200 1152.1594 314.46538 -138.58309 4321.3892 -26.023578 -384.09569 0.008 -0.001272 -0.000848 0.000424 - 99300 1195.7914 294.0181 2065.5118 4321.3892 -49.077056 -383.86648 0.007 -0.001113 -0.000742 0.000371 - 99400 1266.2656 287.47157 -2921.4005 4321.3892 -65.534324 -392.86941 0.006 -0.000954 -0.000636 0.000318 - 99500 1269.4126 292.64019 -2312.8277 4321.3892 -58.326345 -391.54679 0.005 -0.000795 -0.00053 0.000265 - 99600 1296.8191 302.22068 2864.3077 4321.3892 -44.992409 -389.12186 0.004 -0.000636 -0.000424 0.000212 - 99700 1410.231 300.25576 552.56231 4321.3892 -32.773166 -374.66523 0.003 -0.000477 -0.000318 0.000159 - 99800 1435.524 336.9684 -1254.1072 4321.3892 -4.899367 -388.59499 0.002 -0.000318 -0.000212 0.000106 - 99900 1433.3697 319.25818 3463.0802 4321.3892 8.0883629 -355.44117 0.001 -0.000159 -0.000106 5.3e-05 - 100000 1318.7622 291.43698 -2961.7602 4321.3892 -27.295831 -359.14621 0 -0 -0 0 -Loop time of 78.283 on 16 procs for 100000 steps with 383 atoms - -Performance: 110.369 ns/day, 0.217 hours/ns, 1277.417 timesteps/s -94.1% CPU use with 16 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 15.43 | 19.194 | 29.637 | 81.5 | 24.52 -Bond | 3.2625 | 3.4917 | 4.0461 | 11.0 | 4.46 -Kspace | 29.911 | 40.821 | 44.717 | 57.6 | 52.14 -Neigh | 0.96168 | 0.96819 | 0.97633 | 0.5 | 1.24 -Comm | 10.348 | 10.581 | 10.846 | 4.3 | 13.52 -Output | 0.030217 | 0.031298 | 0.040418 | 1.3 | 0.04 -Modify | 1.8451 | 1.9233 | 1.9863 | 3.6 | 2.46 -Other | | 1.273 | | | 1.63 - -Nlocal: 23.9375 ave 37 max 16 min -Histogram: 3 3 2 2 1 2 0 1 1 1 -Nghost: 2317.44 ave 2369 max 2273 min -Histogram: 3 3 1 1 0 1 2 1 2 2 -Neighs: 5966.62 ave 8863 max 4086 min -Histogram: 4 2 2 0 2 1 2 1 0 2 - -Total # of neighbors = 95466 -Ave neighs/atom = 249.258 -Ave special neighs/atom = 4.72063 -Neighbor list builds = 3058 -Dangerous builds = 0 -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.288285 - grid = 10 10 10 - stencil order = 5 - estimated absolute RMS force accuracy = 0.00277417 - estimated relative force accuracy = 8.35432e-06 - using double precision FFTs - 3d grid and FFT values/proc = 1296 90 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 11.5 - ghost atom cutoff = 11.5 - binsize = 5.75, bins = 3 3 3 - 3 neighbor lists, perpetual/occasional/extra = 3 0 0 - (1) pair lj/class2/coul/long, perpetual, skip from (3) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (2) pair lj/class2/coul/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: 0:01:18 diff --git a/examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane b/examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane index 6483512de1..c225d11cbc 100644 --- a/examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane +++ b/examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane @@ -26,7 +26,7 @@ Masses 7 12.0112 8 1.00797 -Pair Coeffs # lj/class2/coul/long +Pair Coeffs # hybrid 1 lj/class2/coul/long 0.054 4.01 2 lj/class2/coul/long 0.054 4.01 diff --git a/examples/USER/fep/C7inEthanol/fep10/in.deletion b/examples/USER/fep/C7inEthanol/fep10/in.deletion index a7f09d09ba..09369932e2 100644 --- a/examples/USER/fep/C7inEthanol/fep10/in.deletion +++ b/examples/USER/fep/C7inEthanol/fep10/in.deletion @@ -47,7 +47,7 @@ fix ADAPT all adapt/fep 10 & atom charge 8 v_q3 & after yes -thermo_style custom step spcpu temp press vol etotal pe v_lambda v_q1 v_q2 v_q3 +thermo_style custom step temp press vol etotal pe v_lambda v_q1 v_q2 v_q3 thermo_modify line one thermo 100 diff --git a/examples/USER/fep/C7inEthanol/fep10/log.deletion b/examples/USER/fep/C7inEthanol/fep10/log.deletion new file mode 100644 index 0000000000..d920fe105d --- /dev/null +++ b/examples/USER/fep/C7inEthanol/fep10/log.deletion @@ -0,0 +1,1110 @@ +LAMMPS (10 Feb 2021) + using 1 OpenMP thread(s) per MPI task +# LAMMPS atomistic input script + +echo screen +Reading data file ... + orthogonal box = (-0.50514130 -0.80620338 -0.86275307) to (15.783110 15.482048 15.425498) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 383 atoms + reading velocities ... + 383 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 9 = max dihedrals/atom + scanning impropers ... + 4 = max impropers/atom + reading bonds ... + 342 bonds + reading angles ... + 562 angles + reading dihedrals ... + 534 dihedrals + reading impropers ... + 348 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 1 + special bond factors coul: 0 0 1 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 10 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.017 seconds +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.28828666 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0027939448 + estimated relative force accuracy = 8.4138816e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 2448 300 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 11.5 + ghost atom cutoff = 11.5 + binsize = 5.75, bins = 3 3 3 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/class2/coul/long, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/class2/coul/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) = 14.61 | 14.61 | 14.61 Mbytes +Step Temp Press Volume TotEng PotEng v_lambda v_q1 v_q2 v_q3 + 0 301.82904 533.3184 4321.3892 -79.144423 -422.82793 1 -0.159 -0.106 0.053 + 100 297.06821 2966.9114 4321.3892 -67.550969 -405.81346 0.999 -0.158841 -0.105894 0.052947 + 200 310.89475 -1076.6004 4321.3892 -32.998901 -387.00525 0.998 -0.158682 -0.105788 0.052894 + 300 313.65424 320.85082 4321.3892 -29.026776 -386.17527 0.997 -0.158523 -0.105682 0.052841 + 400 311.37233 -4525.9921 4321.3892 -43.910969 -398.46112 0.996 -0.158364 -0.105576 0.052788 + 500 288.38744 -1783.6133 4321.3892 -59.978436 -388.3564 0.995 -0.158205 -0.10547 0.052735 + 600 300.78589 2406.4287 4321.3892 -58.529305 -401.025 0.994 -0.158046 -0.105364 0.052682 + 700 302.48787 1188.4083 4321.3892 -19.664772 -364.09847 0.993 -0.157887 -0.105258 0.052629 + 800 324.19685 3525.573 4321.3892 -6.5601897 -375.71324 0.992 -0.157728 -0.105152 0.052576 + 900 302.20264 580.8093 4321.3892 -31.492625 -375.60153 0.991 -0.157569 -0.105046 0.052523 + 1000 288.09813 -3390.5519 4321.3892 -50.795044 -378.84358 0.99 -0.15741 -0.10494 0.05247 + 1100 279.41478 -1585.8134 4321.3892 -65.305417 -383.46649 0.989 -0.157251 -0.104834 0.052417 + 1200 297.57659 -5628.1847 4321.3892 -61.457527 -400.29889 0.988 -0.157092 -0.104728 0.052364 + 1300 302.95867 2800.3972 4321.3892 -25.223933 -370.19371 0.987 -0.156933 -0.104622 0.052311 + 1400 314.63758 169.32373 4321.3892 -9.2461327 -367.51433 0.986 -0.156774 -0.104516 0.052258 + 1500 302.78599 2667.319 4321.3892 -28.872424 -373.64557 0.985 -0.156615 -0.10441 0.052205 + 1600 307.47536 -3144.171 4321.3892 -42.805812 -392.91861 0.984 -0.156456 -0.104304 0.052152 + 1700 291.1145 -51.889322 4321.3892 -44.622288 -376.10548 0.983 -0.156297 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92500 321.84163 1599.8591 4321.3892 -18.904312 -385.37554 0.075 -0.011925 -0.00795 0.003975 + 92600 306.32825 2594.7859 4321.3892 -15.042528 -363.84914 0.074 -0.011766 -0.007844 0.003922 + 92700 299.45994 1864.8992 4321.3892 -46.156871 -387.14276 0.073 -0.011607 -0.007738 0.003869 + 92800 304.0454 -2308.7417 4321.3892 -72.222384 -418.42959 0.072 -0.011448 -0.007632 0.003816 + 92900 284.27764 -219.52873 4321.3892 -71.449867 -395.14813 0.071 -0.011289 -0.007526 0.003763 + 93000 294.14781 2214.2799 4321.3892 -55.440986 -390.37811 0.07 -0.01113 -0.00742 0.00371 + 93100 298.56532 -1490.308 4321.3892 -32.665538 -372.63274 0.069 -0.010971 -0.007314 0.003657 + 93200 304.46072 -441.43507 4321.3892 -37.300724 -383.98084 0.068 -0.010812 -0.007208 0.003604 + 93300 292.25364 -3727.2391 4321.3892 -70.827907 -403.6082 0.067 -0.010653 -0.007102 0.003551 + 93400 274.44238 -1272.2104 4321.3892 -93.142779 -405.64193 0.066 -0.010494 -0.006996 0.003498 + 93500 291.84702 2125.3553 4321.3892 -76.138693 -408.45598 0.065 -0.010335 -0.00689 0.003445 + 93600 295.74878 -3459.8406 4321.3892 -54.594777 -391.35488 0.064 -0.010176 -0.006784 0.003392 + 93700 303.29691 -2458.1135 4321.3892 -40.304951 -385.65987 0.063 -0.010017 -0.006678 0.003339 + 93800 305.95494 -2365.7175 4321.3892 -30.104547 -378.48608 0.062 -0.009858 -0.006572 0.003286 + 93900 317.9051 436.7834 4321.3892 -27.501894 -389.49072 0.061 -0.009699 -0.006466 0.003233 + 94000 297.71664 -3008.0783 4321.3892 -54.946551 -393.94739 0.06 -0.00954 -0.00636 0.00318 + 94100 282.90684 -3787.0174 4321.3892 -76.61778 -398.75515 0.059 -0.009381 -0.006254 0.003127 + 94200 297.26246 2018.7753 4321.3892 -67.809922 -406.2936 0.058 -0.009222 -0.006148 0.003074 + 94300 317.43308 -2556.9914 4321.3892 -44.426589 -405.87793 0.057 -0.009063 -0.006042 0.003021 + 94400 303.71792 3982.9326 4321.3892 -32.849568 -378.68389 0.056 -0.008904 -0.005936 0.002968 + 94500 293.27767 -3962.7541 4321.3892 -40.859979 -374.80629 0.055 -0.008745 -0.00583 0.002915 + 94600 288.23877 -3783.2569 4321.3892 -70.851053 -399.05973 0.054 -0.008586 -0.005724 0.002862 + 94700 306.89558 -2846.1271 4321.3892 -72.954131 -422.40675 0.053 -0.008427 -0.005618 0.002809 + 94800 305.87907 857.40863 4321.3892 -51.404754 -399.6999 0.052 -0.008268 -0.005512 0.002756 + 94900 309.5968 687.65746 4321.3892 -41.457454 -393.98587 0.051 -0.008109 -0.005406 0.002703 + 95000 284.93198 -2143.1896 4321.3892 -67.193817 -391.63715 0.05 -0.00795 -0.0053 0.00265 + 95100 288.07607 -4516.3692 4321.3892 -87.553651 -415.57707 0.049 -0.007791 -0.005194 0.002597 + 95200 284.8641 1786.8474 4321.3892 -86.117038 -410.48308 0.048 -0.007632 -0.005088 0.002544 + 95300 327.07284 -471.9968 4321.3892 -49.90348 -422.33133 0.047 -0.007473 -0.004982 0.002491 + 95400 289.26538 613.79336 4321.3892 -45.471528 -374.84917 0.046 -0.007314 -0.004876 0.002438 + 95500 298.64631 300.71138 4321.3892 -41.347092 -381.40652 0.045 -0.007155 -0.00477 0.002385 + 95600 303.87295 -2247.1259 4321.3892 -41.050016 -387.06086 0.044 -0.006996 -0.004664 0.002332 + 95700 274.50501 4690.8978 4321.3892 -64.319674 -376.89014 0.043 -0.006837 -0.004558 0.002279 + 95800 273.28603 -1379.3592 4321.3892 -92.117042 -403.29949 0.042 -0.006678 -0.004452 0.002226 + 95900 296.32307 2273.4042 4321.3892 -81.030509 -418.44453 0.041 -0.006519 -0.004346 0.002173 + 96000 295.41029 -1460.4866 4321.3892 -54.045191 -390.41986 0.04 -0.00636 -0.00424 0.00212 + 96100 311.00858 45.434783 4321.3892 -40.957507 -395.09347 0.039 -0.006201 -0.004134 0.002067 + 96200 315.13701 312.34103 4321.3892 -46.625605 -405.46249 0.038 -0.006042 -0.004028 0.002014 + 96300 287.91664 -512.95614 4321.3892 -52.417923 -380.2598 0.037 -0.005883 -0.003922 0.001961 + 96400 307.00465 1329.0248 4321.3892 -46.452752 -396.02956 0.036 -0.005724 -0.003816 0.001908 + 96500 323.98914 -3146.425 4321.3892 -29.470009 -398.38654 0.035 -0.005565 -0.00371 0.001855 + 96600 314.82207 -2176.5174 4321.3892 -10.002756 -368.48102 0.034 -0.005406 -0.003604 0.001802 + 96700 307.99479 222.66059 4321.3892 -14.296483 -365.00074 0.033 -0.005247 -0.003498 0.001749 + 96800 299.05144 -2947.2798 4321.3892 -43.070056 -383.59079 0.032 -0.005088 -0.003392 0.001696 + 96900 284.23144 679.05767 4321.3892 -59.234411 -382.88006 0.031 -0.004929 -0.003286 0.001643 + 97000 296.21901 -2823.6117 4321.3892 -50.019888 -387.31543 0.03 -0.00477 -0.00318 0.00159 + 97100 304.25434 77.143348 4321.3892 -10.560494 -357.00562 0.029 -0.004611 -0.003074 0.001537 + 97200 323.2275 -3660.5369 4321.3892 5.2018909 -362.84738 0.028 -0.004452 -0.002968 0.001484 + 97300 305.00466 -2866.1609 4321.3892 -29.469917 -376.76941 0.027 -0.004293 -0.002862 0.001431 + 97400 291.12027 -3832.6195 4321.3892 -52.142724 -383.63248 0.026 -0.004134 -0.002756 0.001378 + 97500 301.10344 -1550.9583 4321.3892 -53.637019 -396.4943 0.025 -0.003975 -0.00265 0.001325 + 97600 314.48528 512.93035 4321.3892 -47.054848 -405.14963 0.024 -0.003816 -0.002544 0.001272 + 97700 316.74577 1829.492 4321.3892 -23.410101 -384.07883 0.023 -0.003657 -0.002438 0.001219 + 97800 320.97326 849.81425 4321.3892 -14.428174 -379.91062 0.022 -0.003498 -0.002332 0.001166 + 97900 291.66279 -2658.2783 4321.3892 -46.149348 -378.25686 0.021 -0.003339 -0.002226 0.001113 + 98000 305.13306 975.13037 4321.3892 -59.105925 -406.55162 0.02 -0.00318 -0.00212 0.00106 + 98100 293.45053 -75.800798 4321.3892 -47.334662 -381.47781 0.019 -0.003021 -0.002014 0.001007 + 98200 301.55719 -4012.0608 4321.3892 -30.262969 -373.63693 0.018 -0.002862 -0.001908 0.000954 + 98300 302.64396 1526.1769 4321.3892 -23.00071 -367.61214 0.017 -0.002703 -0.001802 0.000901 + 98400 296.42081 1570.2276 4321.3892 -18.983419 -356.50873 0.016 -0.002544 -0.001696 0.000848 + 98500 307.63213 -6004.0583 4321.3892 -17.045405 -367.33671 0.015 -0.002385 -0.00159 0.000795 + 98600 281.0333 1741.0404 4321.3892 -40.448841 -360.45287 0.014 -0.002226 -0.001484 0.000742 + 98700 290.74757 -1234.0685 4321.3892 -49.45008 -380.51545 0.013 -0.002067 -0.001378 0.000689 + 98800 292.05801 -1858.0218 4321.3892 -53.071532 -385.62907 0.012 -0.001908 -0.001272 0.000636 + 98900 306.20384 -700.02073 4321.3892 -42.985251 -391.6502 0.011 -0.001749 -0.001166 0.000583 + 99000 314.17913 2954.6534 4321.3892 -22.598871 -380.34504 0.01 -0.00159 -0.00106 0.00053 + 99100 320.94419 746.97707 4321.3892 -18.762308 -384.21165 0.009 -0.001431 -0.000954 0.000477 + 99200 265.642 -1579.7174 4321.3892 -53.239438 -355.71786 0.008 -0.001272 -0.000848 0.000424 + 99300 298.6932 -2106.5675 4321.3892 -58.34969 -398.46251 0.007 -0.001113 -0.000742 0.000371 + 99400 282.78533 1351.5762 4321.3892 -50.624242 -372.62325 0.006 -0.000954 -0.000636 0.000318 + 99500 311.52857 2038.4403 4321.3892 -35.867944 -390.59601 0.005 -0.000795 -0.00053 0.000265 + 99600 336.3795 1036.3739 4321.3892 8.6247615 -374.40029 0.004 -0.000636 -0.000424 0.000212 + 99700 323.57215 928.68251 4321.3892 1.9338964 -366.50782 0.003 -0.000477 -0.000318 0.000159 + 99800 301.88645 575.49013 4321.3892 -27.205116 -370.95399 0.002 -0.000318 -0.000212 0.000106 + 99900 290.53288 -5298.4044 4321.3892 -39.574872 -370.39578 0.001 -0.000159 -0.000106 5.3e-05 + 100000 306.30913 5295.5835 4321.3892 -36.782279 -385.56713 0 -0 -0 0 +Loop time of 94.5351 on 4 procs for 100000 steps with 383 atoms + +Performance: 91.395 ns/day, 0.263 hours/ns, 1057.808 timesteps/s +95.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 44.582 | 49.503 | 57.234 | 71.0 | 52.36 +Bond | 7.4425 | 7.895 | 8.5567 | 15.1 | 8.35 +Kspace | 20 | 28.183 | 33.406 | 99.9 | 29.81 +Neigh | 3.0973 | 3.0977 | 3.098 | 0.0 | 3.28 +Comm | 4.1982 | 4.3504 | 4.473 | 4.7 | 4.60 +Output | 0.022301 | 0.050729 | 0.13427 | 21.4 | 0.05 +Modify | 1.0503 | 1.1103 | 1.1634 | 4.6 | 1.17 +Other | | 0.3444 | | | 0.36 + +Nlocal: 95.7500 ave 107 max 82 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Nghost: 3216.25 ave 3248 max 3173 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0.0000000 +Ave special neighs/atom = 4.7206266 +Neighbor list builds = 2966 +Dangerous builds = 0 +System init for write_data ... +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:339) + G vector (1/distance) = 0.28828504 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.002774168 + estimated relative force accuracy = 8.3543244e-06 + using double precision FFTW3 + 3d grid and FFT values/proc = 2448 300 +Total wall time: 0:01:34 diff --git a/examples/USER/fep/C7inEthanol/fep10/log.lammps b/examples/USER/fep/C7inEthanol/fep10/log.lammps deleted file mode 100644 index fbd4a49a3e..0000000000 --- a/examples/USER/fep/C7inEthanol/fep10/log.lammps +++ /dev/null @@ -1,1125 +0,0 @@ -LAMMPS (27 Nov 2018) -# LAMMPS atomistic input script - -echo screen - orthogonal box = (-0.505141 -0.806203 -0.862753) to (15.7831 15.482 15.4255) - 4 by 2 by 2 MPI processor grid -WARNING: Pair style in data file differs from currently defined pair style (../read_data.cpp:580) - reading atoms ... - 383 atoms - reading velocities ... - 383 velocities - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 9 = max dihedrals/atom - scanning impropers ... - 4 = max impropers/atom - reading bonds ... - 342 bonds - reading angles ... - 562 angles - reading dihedrals ... - 534 dihedrals - reading impropers ... - 348 impropers - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 10 = max # of special neighbors -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.288287 - grid = 10 10 10 - stencil order = 5 - estimated absolute RMS force accuracy = 0.00279394 - estimated relative force accuracy = 8.41388e-06 - using double precision FFTs - 3d grid and FFT values/proc = 1296 90 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 11.5 - ghost atom cutoff = 11.5 - binsize = 5.75, bins = 3 3 3 - 3 neighbor lists, perpetual/occasional/extra = 3 0 0 - (1) pair lj/class2/coul/long, perpetual, skip from (3) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (2) pair lj/class2/coul/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) = 13.61 | 13.92 | 14.89 Mbytes -Step S/CPU Temp Press Volume TotEng PotEng v_lambda v_q1 v_q2 v_q3 - 0 0 301.82904 533.3184 4321.3892 -79.144423 -422.82793 1 -0.159 -0.106 0.053 - 100 799.51858 297.06821 2966.9114 4321.3892 -67.550969 -405.81346 0.999 -0.158841 -0.105894 0.052947 - 200 1111.1841 310.89475 -1076.6004 4321.3892 -32.998901 -387.00525 0.998 -0.158682 -0.105788 0.052894 - 300 1459.1789 313.65424 320.85082 4321.3892 -29.026776 -386.17527 0.997 -0.158523 -0.105682 0.052841 - 400 1415.1559 311.37233 -4525.9921 4321.3892 -43.910969 -398.46112 0.996 -0.158364 -0.105576 0.052788 - 500 1489.9869 288.38744 -1783.6133 4321.3892 -59.978436 -388.3564 0.995 -0.158205 -0.10547 0.052735 - 600 1372.2162 300.78589 2406.4287 4321.3892 -58.529306 -401.025 0.994 -0.158046 -0.105364 0.052682 - 700 1273.4802 302.48787 1188.4083 4321.3892 -19.664773 -364.09847 0.993 -0.157887 -0.105258 0.052629 - 800 1379.5701 324.19685 3525.573 4321.3892 -6.5601902 -375.71324 0.992 -0.157728 -0.105152 0.052576 - 900 1417.4117 302.20264 580.80929 4321.3892 -31.492626 -375.60153 0.991 -0.157569 -0.105046 0.052523 - 1000 1423.0943 288.09813 -3390.5518 4321.3892 -50.795041 -378.84358 0.99 -0.15741 -0.10494 0.05247 - 1100 1339.6567 279.41478 -1585.8135 4321.3892 -65.305421 -383.46649 0.989 -0.157251 -0.104834 0.052417 - 1200 1283.0804 297.57659 -5628.1846 4321.3892 -61.457533 -400.2989 0.988 -0.157092 -0.104728 0.052364 - 1300 1374.8154 302.95867 2800.3971 4321.3892 -25.223933 -370.19371 0.987 -0.156933 -0.104622 0.052311 - 1400 1548.7979 314.63757 169.32405 4321.3892 -9.2461401 -367.51433 0.986 -0.156774 -0.104516 0.052258 - 1500 1543.4384 302.78598 2667.3171 4321.3892 -28.872419 -373.64556 0.985 -0.156615 -0.10441 0.052205 - 1600 1505.9924 307.4754 -3144.1719 4321.3892 -42.805804 -392.91864 0.984 -0.156456 -0.104304 0.052152 - 1700 1519.2347 291.11376 -51.878589 4321.3892 -44.622256 -376.1046 0.983 -0.156297 -0.104198 0.052099 - 1800 1442.3107 297.91891 1568.4932 4321.3892 -38.314165 -377.54533 0.982 -0.156138 -0.104092 0.052046 - 1900 1416.7513 299.44141 -3439.0539 4321.3892 -34.396006 -375.36079 0.981 -0.155979 -0.103986 0.051993 - 2000 1320.1308 311.55135 -4036.9906 4321.3892 -38.635681 -393.38969 0.98 -0.15582 -0.10388 0.05194 - 2100 1352.1874 294.77184 1722.2251 4321.3892 -52.682147 -388.32983 0.979 -0.155661 -0.103774 0.051887 - 2200 1398.9382 275.77965 -798.41267 4321.3892 -87.333361 -401.35522 0.978 -0.155502 -0.103668 0.051834 - 2300 1401.8526 288.31697 1440.4268 4321.3892 -95.443884 -423.7416 0.977 -0.155343 -0.103562 0.051781 - 2400 1410.2793 300.6133 1047.3407 4321.3892 -67.450573 -409.74975 0.976 -0.155184 -0.103456 0.051728 - 2500 1342.2665 304.4924 4512.7456 4321.3892 -46.485002 -393.20119 0.975 -0.155025 -0.10335 0.051675 - 2600 1399.6709 304.59021 -1440.2459 4321.3892 -41.296463 -388.12403 0.974 -0.154866 -0.103244 0.051622 - 2700 1393.5595 307.63992 1801.3517 4321.3892 -35.974699 -386.27487 0.973 -0.154707 -0.103138 0.051569 - 2800 1416.1276 301.99824 680.3111 4321.3892 -37.283922 -381.16009 0.972 -0.154548 -0.103032 0.051516 - 2900 1467.076 290.21584 -655.51621 4321.3892 -55.113989 -385.5739 0.971 -0.154389 -0.102926 0.051463 - 3000 1507.7721 284.82664 2047.2406 4321.3892 -81.291143 -405.61453 0.97 -0.15423 -0.10282 0.05141 - 3100 1470.3382 285.07726 -4149.6477 4321.3892 -85.012313 -409.62108 0.969 -0.154071 -0.102714 0.051357 - 3200 1514.1911 299.64651 1428.5333 4321.3892 -52.958903 -394.15722 0.968 -0.153912 -0.102608 0.051304 - 3300 1511.3429 311.60785 36.886282 4321.3892 -40.626937 -395.44527 0.967 -0.153753 -0.102502 0.051251 - 3400 1570.8737 299.11947 3828.1184 4321.3892 -43.612199 -384.2104 0.966 -0.153594 -0.102396 0.051198 - 3500 1588.4825 297.08441 2021.8438 4321.3892 -52.83333 -391.11427 0.965 -0.153435 -0.10229 0.051145 - 3600 1514.3641 294.38448 510.47993 4321.3892 -76.148011 -411.35462 0.964 -0.153276 -0.102184 0.051092 - 3700 1579.6325 267.42535 1976.3472 4321.3892 -92.292608 -396.80168 0.963 -0.153117 -0.102078 0.051039 - 3800 1579.4417 305.93263 -2594.8587 4321.3892 -60.46367 -408.8198 0.962 -0.152958 -0.101972 0.050986 - 3900 1556.0604 295.41636 -2413.3469 4321.3892 -39.598538 -375.98011 0.961 -0.152799 -0.101866 0.050933 - 4000 1480.4195 291.39244 23.97447 4321.3892 -39.171532 -370.9712 0.96 -0.15264 -0.10176 0.05088 - 4100 1427.5893 302.95007 -136.92129 4321.3892 -61.300632 -406.26062 0.959 -0.152481 -0.101654 0.050827 - 4200 1507.0531 290.0336 -1924.0805 4321.3892 -78.49136 -408.74376 0.958 -0.152322 -0.101548 0.050774 - 4300 1530.443 301.52983 1346.5118 4321.3892 -65.981817 -409.32462 0.957 -0.152163 -0.101442 0.050721 - 4400 1522.4039 296.09695 2033.2832 4321.3892 -38.949103 -376.10565 0.956 -0.152004 -0.101336 0.050668 - 4500 1469.3288 299.67261 -2870.5264 4321.3892 -36.881907 -378.10995 0.955 -0.151845 -0.10123 0.050615 - 4600 1476.1078 317.35258 -43.577562 4321.3892 -46.136233 -407.49591 0.954 -0.151686 -0.101124 0.050562 - 4700 1521.8164 285.69675 -2599.4101 4321.3892 -67.71719 -393.03135 0.953 -0.151527 -0.101018 0.050509 - 4800 1567.0075 297.89711 -3002.7695 4321.3892 -82.138424 -421.34476 0.952 -0.151368 -0.100912 0.050456 - 4900 1603.8725 292.54174 392.88991 4321.3892 -77.729344 -410.83769 0.951 -0.151209 -0.100806 0.050403 - 5000 1596.5842 324.83308 522.49599 4321.3892 -37.736703 -407.6142 0.95 -0.15105 -0.1007 0.05035 - 5100 1606.1392 312.9193 -878.4909 4321.3892 -35.650262 -391.96191 0.949 -0.150891 -0.100594 0.050297 - 5200 1596.9711 301.10369 4932.6479 4321.3892 -53.77998 -396.63755 0.948 -0.150732 -0.100488 0.050244 - 5300 1465.77 299.48781 -279.78852 4321.3892 -74.767934 -415.78555 0.947 -0.150573 -0.100382 0.050191 - 5400 1373.2951 283.80778 -213.42159 4321.3892 -98.619463 -421.78271 0.946 -0.150414 -0.100276 0.050138 - 5500 1420.5231 264.12997 -2228.6488 4321.3892 -130.10614 -430.86286 0.945 -0.150255 -0.10017 0.050085 - 5600 1515.9938 266.04428 -2171.6706 4321.3892 -108.55638 -411.49288 0.944 -0.150096 -0.100064 0.050032 - 5700 1549.72 276.23021 1058.2904 4321.3892 -77.55162 -392.08652 0.943 -0.149937 -0.099958 0.049979 - 5800 1522.7747 296.33023 2834.8108 4321.3892 -52.620617 -390.0428 0.942 -0.149778 -0.099852 0.049926 - 5900 1501.6416 310.56588 2024.1237 4321.3892 -35.466522 -389.0984 0.941 -0.149619 -0.099746 0.049873 - 6000 1518.1573 305.31866 90.498107 4321.3892 -37.024388 -384.68142 0.94 -0.14946 -0.09964 0.04982 - 6100 1492.5011 298.08903 1653.7952 4321.3892 -59.680839 -399.1057 0.939 -0.149301 -0.099534 0.049767 - 6200 1441.766 282.17236 -1566.1626 4321.3892 -77.565829 -398.86687 0.938 -0.149142 -0.099428 0.049714 - 6300 1425.2832 297.96681 -2194.5697 4321.3892 -58.623811 -397.90951 0.937 -0.148983 -0.099322 0.049661 - 6400 1555.6883 320.41355 286.39321 4321.3892 -19.662831 -384.50795 0.936 -0.148824 -0.099216 0.049608 - 6500 1569.0293 301.95644 -1411.1846 4321.3892 -24.09389 -367.92246 0.935 -0.148665 -0.09911 0.049555 - 6600 1459.2486 303.94603 428.05651 4321.3892 -48.559803 -394.65386 0.934 -0.148506 -0.099004 0.049502 - 6700 1407.3379 307.53794 1933.383 4321.3892 -65.054887 -415.23894 0.933 -0.148347 -0.098898 0.049449 - 6800 1396.4378 283.43758 -1552.7689 4321.3892 -67.772351 -390.51406 0.932 -0.148188 -0.098792 0.049396 - 6900 1312.334 294.20856 -86.309891 4321.3892 -60.748487 -395.75478 0.931 -0.148029 -0.098686 0.049343 - 7000 1328.9804 309.35057 -1620.5208 4321.3892 -35.894847 -388.14288 0.93 -0.14787 -0.09858 0.04929 - 7100 1271.3608 307.56399 -1880.8175 4321.3892 -18.413736 -368.62745 0.929 -0.147711 -0.098474 0.049237 - 7200 1280.4326 306.93914 -851.36608 4321.3892 -46.917022 -396.41924 0.928 -0.147552 -0.098368 0.049184 - 7300 1365.3317 299.9729 828.31029 4321.3892 -75.239942 -416.80992 0.927 -0.147393 -0.098262 0.049131 - 7400 1450.2442 315.71577 -2258.2975 4321.3892 -77.889538 -437.38543 0.926 -0.147234 -0.098156 0.049078 - 7500 1506.8723 300.07141 -1066.1338 4321.3892 -81.309686 -422.99183 0.925 -0.147075 -0.09805 0.049025 - 7600 1479.5677 300.46763 2522.7745 4321.3892 -59.141607 -401.27491 0.924 -0.146916 -0.097944 0.048972 - 7700 1486.7071 313.96637 534.54997 4321.3892 -32.408256 -389.91217 0.923 -0.146757 -0.097838 0.048919 - 7800 1460.0973 321.9645 5106.3828 4321.3892 -36.110275 -402.72141 0.922 -0.146598 -0.097732 0.048866 - 7900 1473.6768 307.50736 -3942.5615 4321.3892 -65.330897 -415.48013 0.921 -0.146439 -0.097626 0.048813 - 8000 1504.0498 294.39848 -1832.9535 4321.3892 -70.459732 -405.68229 0.92 -0.14628 -0.09752 0.04876 - 8100 1468.7781 304.28718 -189.43195 4321.3892 -55.133331 -401.61584 0.919 -0.146121 -0.097414 0.048707 - 8200 1557.1646 319.02283 4230.5317 4321.3892 -47.629777 -410.89132 0.918 -0.145962 -0.097308 0.048654 - 8300 1556.6952 293.4999 181.18352 4321.3892 -69.981799 -404.18117 0.917 -0.145803 -0.097202 0.048601 - 8400 1451.0615 274.30746 1400.9176 4321.3892 -92.417033 -404.76255 0.916 -0.145644 -0.097096 0.048548 - 8500 1390.1269 299.11094 -1413.3952 4321.3892 -73.457265 -414.04575 0.915 -0.145485 -0.09699 0.048495 - 8600 1526.8274 293.96637 -966.76211 4321.3892 -62.221729 -396.95226 0.914 -0.145326 -0.096884 0.048442 - 8700 1502.3239 300.59003 2603.3929 4321.3892 -51.141883 -393.41456 0.913 -0.145167 -0.096778 0.048389 - 8800 1477.6603 308.15475 -3167.6166 4321.3892 -51.633564 -402.51996 0.912 -0.145008 -0.096672 0.048336 - 8900 1404.4793 281.16982 486.65033 4321.3892 -84.815835 -404.97531 0.911 -0.144849 -0.096566 0.048283 - 9000 1424.7846 298.03984 -324.86358 4321.3892 -100.12166 -439.49052 0.91 -0.14469 -0.09646 0.04823 - 9100 1459.1724 296.61591 2439.8998 4321.3892 -85.458332 -423.2058 0.909 -0.144531 -0.096354 0.048177 - 9200 1531.9879 285.76254 -703.26192 4321.3892 -70.24585 -395.63492 0.908 -0.144372 -0.096248 0.048124 - 9300 1531.1159 309.08622 480.80176 4321.3892 -59.014943 -410.96197 0.907 -0.144213 -0.096142 0.048071 - 9400 1364.9221 302.81366 4047.2007 4321.3892 -46.537085 -391.34175 0.906 -0.144054 -0.096036 0.048018 - 9500 1319.5761 315.47312 -2178.3733 4321.3892 -40.286299 -399.5059 0.905 -0.143895 -0.09593 0.047965 - 9600 1391.9897 283.75501 5823.4447 4321.3892 -60.734392 -383.83755 0.904 -0.143736 -0.095824 0.047912 - 9700 1404.1358 290.17475 -1708.2225 4321.3892 -80.431455 -410.84458 0.903 -0.143577 -0.095718 0.047859 - 9800 1445.6242 292.05836 44.59996 4321.3892 -62.767593 -395.32553 0.902 -0.143418 -0.095612 0.047806 - 9900 1365.5774 298.31941 -223.25286 4321.3892 -35.976309 -375.6635 0.901 -0.143259 -0.095506 0.047753 - 10000 1343.7083 299.18429 1708.9208 4321.3892 -34.382217 -375.05423 0.9 -0.1431 -0.0954 0.0477 - 10100 1282.9797 308.71854 -652.52818 4321.3892 -46.004329 -397.5327 0.899 -0.142941 -0.095294 0.047647 - 10200 1278.3479 312.09094 2652.1454 4321.3892 -67.04801 -422.41643 0.898 -0.142782 -0.095188 0.047594 - 10300 1253.7734 284.06759 4280.0315 4321.3892 -101.02383 -424.48292 0.897 -0.142623 -0.095082 0.047541 - 10400 1213.7166 279.67797 3325.4782 4321.3892 -118.3233 -436.78406 0.896 -0.142464 -0.094976 0.047488 - 10500 1328.4058 300.54216 4902.639 4321.3892 -84.105683 -426.32386 0.895 -0.142305 -0.09487 0.047435 - 10600 1465.8074 301.81404 -2332.3657 4321.3892 -68.683729 -412.35015 0.894 -0.142146 -0.094764 0.047382 - 10700 1497.7154 299.59422 -974.5001 4321.3892 -48.852191 -389.99098 0.893 -0.141987 -0.094658 0.047329 - 10800 1508.0315 297.19353 -2907.1175 4321.3892 -32.148071 -370.55326 0.892 -0.141828 -0.094552 0.047276 - 10900 1506.1204 313.07882 2531.8457 4321.3892 -35.85479 -392.34808 0.891 -0.141669 -0.094446 0.047223 - 11000 1485.6 299.93491 -671.40624 4321.3892 -69.205125 -410.73184 0.89 -0.14151 -0.09434 0.04717 - 11100 1508.5851 288.40496 1294.2822 4321.3892 -77.440587 -405.8385 0.889 -0.141351 -0.094234 0.047117 - 11200 1474.6083 290.25797 2987.3865 4321.3892 -72.14407 -402.65195 0.888 -0.141192 -0.094128 0.047064 - 11300 1519.2505 289.05307 -2966.9913 4321.3892 -58.245234 -387.38113 0.887 -0.141033 -0.094022 0.047011 - 11400 1462.5515 311.58023 -276.8416 4321.3892 -42.351822 -397.13871 0.886 -0.140874 -0.093916 0.046958 - 11500 1475.7244 307.61084 2290.9877 4321.3892 -48.393446 -398.6605 0.885 -0.140715 -0.09381 0.046905 - 11600 1468.7527 296.95781 -803.58343 4321.3892 -64.065362 -402.20214 0.884 -0.140556 -0.093704 0.046852 - 11700 1495.5499 272.8082 1850.6135 4321.3892 -78.218691 -388.85705 0.883 -0.140397 -0.093598 0.046799 - 11800 1476.2318 312.6592 3001.618 4321.3892 -47.892144 -403.90762 0.882 -0.140238 -0.093492 0.046746 - 11900 1445.4409 313.62658 -1689.0219 4321.3892 -31.056706 -388.1737 0.881 -0.140079 -0.093386 0.046693 - 12000 1440.4924 302.97275 620.04023 4321.3892 -48.25552 -393.24133 0.88 -0.13992 -0.09328 0.04664 - 12100 1466.3791 291.42456 -122.21844 4321.3892 -65.244678 -397.08092 0.879 -0.139761 -0.093174 0.046587 - 12200 1372.8119 295.25634 -468.12311 4321.3892 -74.393155 -410.59253 0.878 -0.139602 -0.093068 0.046534 - 12300 1463.0819 297.06434 -3829.052 4321.3892 -75.441852 -413.69993 0.877 -0.139443 -0.092962 0.046481 - 12400 1405.0799 298.62743 4292.7505 4321.3892 -58.637954 -398.67588 0.876 -0.139284 -0.092856 0.046428 - 12500 1447.8319 325.69871 -1542.3571 4321.3892 -34.894417 -405.75758 0.875 -0.139125 -0.09275 0.046375 - 12600 1582.0637 314.7589 -145.67134 4321.3892 -38.271649 -396.67799 0.874 -0.138966 -0.092644 0.046322 - 12700 1522.5446 290.57958 -6210.2061 4321.3892 -69.834003 -400.70809 0.873 -0.138807 -0.092538 0.046269 - 12800 1422.2014 310.50159 -988.79272 4321.3892 -73.672571 -427.23124 0.872 -0.138648 -0.092432 0.046216 - 12900 1348.5691 297.20165 2670.8527 4321.3892 -66.793998 -405.20843 0.871 -0.138489 -0.092326 0.046163 - 13000 1167.9127 297.59296 -5707.7473 4321.3892 -58.116875 -396.97688 0.87 -0.13833 -0.09222 0.04611 - 13100 1116.8856 303.87235 2720.6474 4321.3892 -53.019804 -399.02996 0.869 -0.138171 -0.092114 0.046057 - 13200 1093.7912 297.08227 -3447.08 4321.3892 -52.126306 -390.40481 0.868 -0.138012 -0.092008 0.046004 - 13300 1111.8549 304.87324 837.71201 4321.3892 -56.938878 -404.08873 0.867 -0.137853 -0.091902 0.045951 - 13400 1185.52 295.71627 -1690.5318 4321.3892 -64.452351 -401.17543 0.866 -0.137694 -0.091796 0.045898 - 13500 1202.3081 303.17794 -823.49168 4321.3892 -70.380678 -415.60014 0.865 -0.137535 -0.09169 0.045845 - 13600 1236.2635 297.94265 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1306.6522 287.1069 -2389.756 4321.3892 -65.189002 -392.10886 0.491 -0.078069 -0.052046 0.026023 - 51000 1358.0063 322.79867 -1469.7462 4321.3892 -28.710554 -396.27153 0.49 -0.07791 -0.05194 0.02597 - 51100 1329.3825 303.87828 1071.1302 4321.3892 -31.755169 -377.77208 0.489 -0.077751 -0.051834 0.025917 - 51200 1131.7175 302.60233 348.21877 4321.3892 -48.440632 -393.00466 0.488 -0.077592 -0.051728 0.025864 - 51300 1053.5358 305.95894 -2878.5662 4321.3892 -60.458575 -408.84467 0.487 -0.077433 -0.051622 0.025811 - 51400 1127.9715 289.14187 -26.525174 4321.3892 -55.683343 -384.92036 0.486 -0.077274 -0.051516 0.025758 - 51500 1108.3966 303.27638 2740.9694 4321.3892 -7.2967835 -352.62833 0.485 -0.077115 -0.05141 0.025705 - 51600 1116.8044 314.74326 -4271.2916 4321.3892 3.165766 -355.22276 0.484 -0.076956 -0.051304 0.025652 - 51700 1062.5451 302.40618 -5792.8609 4321.3892 -17.340525 -361.6812 0.483 -0.076797 -0.051198 0.025599 - 51800 1036.4548 306.05133 -3746.8501 4321.3892 -39.242135 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1451.1601 294.89131 1798.2288 4321.3892 -61.935798 -397.71952 0.472 -0.075048 -0.050032 0.025016 - 52900 1408.5888 297.28524 583.42943 4321.3892 -43.882057 -382.39168 0.471 -0.074889 -0.049926 0.024963 - 53000 1393.6318 299.09914 2091.0761 4321.3892 -37.599303 -378.17435 0.47 -0.07473 -0.04982 0.02491 - 53100 1301.4401 298.3591 874.50137 4321.3892 -36.267669 -376.00006 0.469 -0.074571 -0.049714 0.024857 - 53200 1194.2299 304.62451 443.09349 4321.3892 -41.406171 -388.27279 0.468 -0.074412 -0.049608 0.024804 - 53300 1078.5137 289.10101 -1694.3644 4321.3892 -53.462733 -382.65322 0.467 -0.074253 -0.049502 0.024751 - 53400 975.86977 286.54722 -3539.0069 4321.3892 -71.271015 -397.55358 0.466 -0.074094 -0.049396 0.024698 - 53500 959.49349 303.20206 -1291.2465 4321.3892 -73.336426 -418.58335 0.465 -0.073935 -0.04929 0.024645 - 53600 920.7777 290.37014 -2655.2311 4321.3892 -38.807134 -369.44274 0.464 -0.073776 -0.049184 0.024592 - 53700 976.82157 293.41989 -1399.6079 4321.3892 -19.936491 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4321.3892 1.4199032 -363.50966 0.043 -0.006837 -0.004558 0.002279 - 95800 962.97959 304.6672 4340.0573 4321.3892 -20.784782 -367.70001 0.042 -0.006678 -0.004452 0.002226 - 95900 994.9843 299.96049 1484.318 4321.3892 -52.16709 -393.72294 0.041 -0.006519 -0.004346 0.002173 - 96000 1050.3279 294.67736 1439.7438 4321.3892 -48.622496 -384.1626 0.04 -0.00636 -0.00424 0.00212 - 96100 1088.3112 304.24734 -1088.2219 4321.3892 -36.639733 -383.07688 0.039 -0.006201 -0.004134 0.002067 - 96200 1132.9303 303.40913 326.74855 4321.3892 -18.241844 -363.72455 0.038 -0.006042 -0.004028 0.002014 - 96300 1230.6357 299.38135 -2205.1375 4321.3892 -14.056249 -354.95264 0.037 -0.005883 -0.003922 0.001961 - 96400 1209.7709 301.6218 130.93366 4321.3892 -45.370521 -388.81805 0.036 -0.005724 -0.003816 0.001908 - 96500 1204.9443 292.54592 -682.29661 4321.3892 -62.29541 -395.4085 0.035 -0.005565 -0.00371 0.001855 - 96600 1289.3438 300.5615 -174.9403 4321.3892 -57.725164 -399.96536 0.034 -0.005406 -0.003604 0.001802 - 96700 1338.818 308.2797 -1794.2828 4321.3892 -28.915577 -379.94425 0.033 -0.005247 -0.003498 0.001749 - 96800 1359.4009 305.91475 1486.7387 4321.3892 -8.4642777 -356.80006 0.032 -0.005088 -0.003392 0.001696 - 96900 1407.6407 306.58372 544.53377 4321.3892 -25.698784 -374.79629 0.031 -0.004929 -0.003286 0.001643 - 97000 1385.4966 288.17608 2812.0548 4321.3892 -36.040522 -364.17782 0.03 -0.00477 -0.00318 0.00159 - 97100 1184.017 311.13508 3386.5961 4321.3892 -35.636018 -389.91602 0.029 -0.004611 -0.003074 0.001537 - 97200 1052.5132 302.83751 -450.40793 4321.3892 -48.013358 -392.84518 0.028 -0.004452 -0.002968 0.001484 - 97300 936.51847 296.05186 2250.9701 4321.3892 -65.08671 -402.19191 0.027 -0.004293 -0.002862 0.001431 - 97400 879.09894 281.15562 204.89405 4321.3892 -79.023788 -399.1671 0.026 -0.004134 -0.002756 0.001378 - 97500 868.33473 269.68695 -3949.5957 4321.3892 -90.496345 -397.58063 0.025 -0.003975 -0.00265 0.001325 - 97600 915.76128 283.95639 441.03454 4321.3892 -55.42154 -378.754 0.024 -0.003816 -0.002544 0.001272 - 97700 896.34506 289.78136 -6167.1083 4321.3892 -37.414959 -367.38014 0.023 -0.003657 -0.002438 0.001219 - 97800 923.57325 298.24796 -2426.5007 4321.3892 -29.79808 -369.40392 0.022 -0.003498 -0.002332 0.001166 - 97900 939.86442 304.1769 -769.76822 4321.3892 -28.013008 -374.36994 0.021 -0.003339 -0.002226 0.001113 - 98000 965.49764 315.25564 4166.1952 4321.3892 -55.957081 -414.92904 0.02 -0.00318 -0.00212 0.00106 - 98100 1078.2676 307.26587 -1181.6991 4321.3892 -78.786952 -428.6612 0.019 -0.003021 -0.002014 0.001007 - 98200 1247.6092 289.07166 202.07604 4321.3892 -73.395206 -402.55228 0.018 -0.002862 -0.001908 0.000954 - 98300 1200.7015 285.31381 -2299.6769 4321.3892 -45.2464 -370.12452 0.017 -0.002703 -0.001802 0.000901 - 98400 1085.8992 311.10198 -3232.7903 4321.3892 -33.607942 -387.85026 0.016 -0.002544 -0.001696 0.000848 - 98500 1091.9796 292.79852 -1965.1408 4321.3892 -38.555567 -371.95629 0.015 -0.002385 -0.00159 0.000795 - 98600 1144.6557 290.76805 -4137.567 4321.3892 -50.778851 -381.86754 0.014 -0.002226 -0.001484 0.000742 - 98700 1170.8695 283.83023 2206.1755 4321.3892 -58.562343 -381.75115 0.013 -0.002067 -0.001378 0.000689 - 98800 1193.8331 287.40594 1967.1514 4321.3892 -74.339987 -401.60034 0.012 -0.001908 -0.001272 0.000636 - 98900 1230.3623 289.38887 -1622.2824 4321.3892 -78.82881 -408.34707 0.011 -0.001749 -0.001166 0.000583 - 99000 1266.8669 310.73931 4085.1571 4321.3892 -53.129655 -406.95901 0.01 -0.00159 -0.00106 0.00053 - 99100 1251.781 306.15188 1860.7013 4321.3892 -29.112509 -377.71829 0.009 -0.001431 -0.000954 0.000477 - 99200 1152.1594 314.46538 -138.58309 4321.3892 -26.023578 -384.09569 0.008 -0.001272 -0.000848 0.000424 - 99300 1195.7914 294.0181 2065.5118 4321.3892 -49.077056 -383.86648 0.007 -0.001113 -0.000742 0.000371 - 99400 1266.2656 287.47157 -2921.4005 4321.3892 -65.534324 -392.86941 0.006 -0.000954 -0.000636 0.000318 - 99500 1269.4126 292.64019 -2312.8277 4321.3892 -58.326345 -391.54679 0.005 -0.000795 -0.00053 0.000265 - 99600 1296.8191 302.22068 2864.3077 4321.3892 -44.992409 -389.12186 0.004 -0.000636 -0.000424 0.000212 - 99700 1410.231 300.25576 552.56231 4321.3892 -32.773166 -374.66523 0.003 -0.000477 -0.000318 0.000159 - 99800 1435.524 336.9684 -1254.1072 4321.3892 -4.899367 -388.59499 0.002 -0.000318 -0.000212 0.000106 - 99900 1433.3697 319.25818 3463.0802 4321.3892 8.0883629 -355.44117 0.001 -0.000159 -0.000106 5.3e-05 - 100000 1318.7622 291.43698 -2961.7602 4321.3892 -27.295831 -359.14621 0 -0 -0 0 -Loop time of 78.283 on 16 procs for 100000 steps with 383 atoms - -Performance: 110.369 ns/day, 0.217 hours/ns, 1277.417 timesteps/s -94.1% CPU use with 16 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 15.43 | 19.194 | 29.637 | 81.5 | 24.52 -Bond | 3.2625 | 3.4917 | 4.0461 | 11.0 | 4.46 -Kspace | 29.911 | 40.821 | 44.717 | 57.6 | 52.14 -Neigh | 0.96168 | 0.96819 | 0.97633 | 0.5 | 1.24 -Comm | 10.348 | 10.581 | 10.846 | 4.3 | 13.52 -Output | 0.030217 | 0.031298 | 0.040418 | 1.3 | 0.04 -Modify | 1.8451 | 1.9233 | 1.9863 | 3.6 | 2.46 -Other | | 1.273 | | | 1.63 - -Nlocal: 23.9375 ave 37 max 16 min -Histogram: 3 3 2 2 1 2 0 1 1 1 -Nghost: 2317.44 ave 2369 max 2273 min -Histogram: 3 3 1 1 0 1 2 1 2 2 -Neighs: 5966.62 ave 8863 max 4086 min -Histogram: 4 2 2 0 2 1 2 1 0 2 - -Total # of neighbors = 95466 -Ave neighs/atom = 249.258 -Ave special neighs/atom = 4.72063 -Neighbor list builds = 3058 -Dangerous builds = 0 -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.288285 - grid = 10 10 10 - stencil order = 5 - estimated absolute RMS force accuracy = 0.00277417 - estimated relative force accuracy = 8.35432e-06 - using double precision FFTs - 3d grid and FFT values/proc = 1296 90 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 11.5 - ghost atom cutoff = 11.5 - binsize = 5.75, bins = 3 3 3 - 3 neighbor lists, perpetual/occasional/extra = 3 0 0 - (1) pair lj/class2/coul/long, perpetual, skip from (3) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (2) pair lj/class2/coul/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: 0:01:18 From 404d46c5b693d52d5b90af3b7ed611d90797d0c6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 3 Mar 2021 05:37:41 -0500 Subject: [PATCH 04/12] add missing keyword to list --- doc/src/create_box.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/src/create_box.rst b/doc/src/create_box.rst index d179e3f673..9b7b5a1a65 100644 --- a/doc/src/create_box.rst +++ b/doc/src/create_box.rst @@ -13,7 +13,7 @@ Syntax * N = # of atom types to use in this simulation * region-ID = ID of region to use as simulation domain * zero or more keyword/value pairs may be appended -* keyword = *bond/types* or *angle/types* or *dihedral/types* or *improper/types* or *extra/bond/per/atom* or *extra/angle/per/atom* or *extra/dihedral/per/atom* or *extra/improper/per/atom* +* keyword = *bond/types* or *angle/types* or *dihedral/types* or *improper/types* or *extra/bond/per/atom* or *extra/angle/per/atom* or *extra/dihedral/per/atom* or *extra/improper/per/atom* or *extra/special/per/atom* .. parsed-literal:: From 26086e04a5ee7563b89062bbb9079a871254e641 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 3 Mar 2021 17:59:05 -0500 Subject: [PATCH 05/12] add option to set the runtime path on installation (vs. the default to remove it) --- cmake/CMakeLists.txt | 9 ++++++++- doc/src/Build_basics.rst | 12 ++++++++++++ doc/src/Howto_cmake.rst | 2 ++ 3 files changed, 22 insertions(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index f67699c54d..0d3b80f9d8 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -26,7 +26,14 @@ find_package(Git) # by default, install into $HOME/.local (not /usr/local), so that no root access (and sudo!!) is needed if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT) - set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "default install path" FORCE ) + set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "Default install path" FORCE) +endif() + +# If enabled, no need to use LD_LIBRARY_PATH / DYLD_LIBRARY_PATH when installed +option(LAMMPS_INSTALL_RPATH "Set runtime path for shared libraries linked to LAMMPS binaries" OFF) +if (LAMMPS_INSTALL_RPATH) + set(CMAKE_INSTALL_RPATH ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR}) + set(CMAKE_INSTALL_RPATH_USE_LINK_PATH ON) endif() # Cmake modules/macros are in a subdirectory to keep this file cleaner diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index c7baa21e62..45cd648764 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -526,6 +526,18 @@ you want to copy files to is protected. make # perform make after CMake command make install # perform the installation into prefix + By default CMake will remove any runtime path settings for shared + libraries so you may have to set or modify the ``LD_LIBRARY_PATH`` + (or ``DYLD_LIBRARY_PATH``) environment variable, if you are installing + into a non-system location. If you set the CMake variable + ``LAMMPS_INSTALL_RPATH`` to ``on``, however, the paths for any + linked shared libraries and the library installation folder for the + LAMMPS library will be embedded and thus avoiding the requirement + to set environment variables to find shared libraries. The ``off`` + setting is usually preferred for packaged binaries or when setting + up environment modules, the ``on`` setting is more convenient for + installation into a non-system or personal folder. + .. tab:: Traditional make There is no "install" option in the ``src/Makefile`` for LAMMPS. diff --git a/doc/src/Howto_cmake.rst b/doc/src/Howto_cmake.rst index 6d597f8a7f..c23113b0a5 100644 --- a/doc/src/Howto_cmake.rst +++ b/doc/src/Howto_cmake.rst @@ -296,6 +296,8 @@ Some common CMake variables - Description * - ``CMAKE_INSTALL_PREFIX`` - root directory of install location for ``make install`` (default: ``$HOME/.local``) + * - ``LAMMPS_INSTALL_RPATH`` + - set or remove runtime path setting from binaries for ``make install`` (default: ``off``) * - ``CMAKE_BUILD_TYPE`` - controls compilation options: one of ``RelWithDebInfo`` (default), ``Release``, ``Debug``, ``MinSizeRel`` From 897c337e1c3faa31f9540815b806f05a269989f6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 3 Mar 2021 21:27:05 -0500 Subject: [PATCH 06/12] apply suggested improvements and clarifications --- cmake/CMakeLists.txt | 2 +- doc/src/Build_basics.rst | 24 +++++++++++++----------- 2 files changed, 14 insertions(+), 12 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 0d3b80f9d8..06600d02c4 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -32,7 +32,7 @@ endif() # If enabled, no need to use LD_LIBRARY_PATH / DYLD_LIBRARY_PATH when installed option(LAMMPS_INSTALL_RPATH "Set runtime path for shared libraries linked to LAMMPS binaries" OFF) if (LAMMPS_INSTALL_RPATH) - set(CMAKE_INSTALL_RPATH ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR}) + set(CMAKE_INSTALL_RPATH ${CMAKE_INSTALL_FULL_LIBDIR}) set(CMAKE_INSTALL_RPATH_USE_LINK_PATH ON) endif() diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 45cd648764..5e2235e29b 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -526,17 +526,19 @@ you want to copy files to is protected. make # perform make after CMake command make install # perform the installation into prefix - By default CMake will remove any runtime path settings for shared - libraries so you may have to set or modify the ``LD_LIBRARY_PATH`` - (or ``DYLD_LIBRARY_PATH``) environment variable, if you are installing - into a non-system location. If you set the CMake variable - ``LAMMPS_INSTALL_RPATH`` to ``on``, however, the paths for any - linked shared libraries and the library installation folder for the - LAMMPS library will be embedded and thus avoiding the requirement - to set environment variables to find shared libraries. The ``off`` - setting is usually preferred for packaged binaries or when setting - up environment modules, the ``on`` setting is more convenient for - installation into a non-system or personal folder. + During the installation process CMake will by default remove any runtime + path settings for loading shared libraries. Because of this you may + have to set or modify the ``LD_LIBRARY_PATH`` (or ``DYLD_LIBRARY_PATH``) + environment variable, if you are installing LAMMPS into a non-system + location and/or are linking to libraries in a non-system location that + depend on such runtime path settings. + As an alternative you may set the CMake variable ``LAMMPS_INSTALL_RPATH`` + to ``on`` and then the runtime paths for any linked shared libraries + and the library installation folder for the LAMMPS library will be + embedded and thus the requirement to set environment variables is avoided. + The ``off`` setting is usually preferred for packaged binaries or when + setting up environment modules, the ``on`` setting is more convenient + for installing software into a non-system or personal folder. .. tab:: Traditional make From 73c874a04242ffd18afc4f37d63f05d52ebff48c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 3 Mar 2021 21:29:59 -0500 Subject: [PATCH 07/12] whitespace --- src/utils.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/utils.cpp b/src/utils.cpp index 6e1b585242..ea336e5d3a 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -1658,7 +1658,7 @@ extern "C" { (*matchlen)++; return 1; } - } + } return 0; } From de6bae633339edd07a51adbe8de9e2179639bc16 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 5 Mar 2021 05:40:28 -0500 Subject: [PATCH 08/12] stabilize timer based load balancing by adding minimum time of 0.1 seconds --- src/imbalance_time.cpp | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/imbalance_time.cpp b/src/imbalance_time.cpp index a726288a7e..8aa562267d 100644 --- a/src/imbalance_time.cpp +++ b/src/imbalance_time.cpp @@ -59,16 +59,19 @@ void ImbalanceTime::compute(double *weight) // cost = CPU time for relevant timers since last invocation // localwt = weight assigned to each owned atom // just return if no time yet tallied + // we 0.1 seconds as a minimum time to avoid computation of bogus + // load balancing weights due to limited timer resolution/precision double cost = -last; cost += timer->get_wall(Timer::PAIR); cost += timer->get_wall(Timer::NEIGH); cost += timer->get_wall(Timer::BOND); cost += timer->get_wall(Timer::KSPACE); + cost += 0.1; double maxcost; MPI_Allreduce(&cost,&maxcost,1,MPI_DOUBLE,MPI_MAX,world); - if (maxcost <= 0.0) return; + if (maxcost <= 0.1) return; int nlocal = atom->nlocal; double localwt = 0.0; From 2f4fc31696158ab902075b2c1794fb9a46995406 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 5 Mar 2021 06:07:36 -0500 Subject: [PATCH 09/12] since nfirst stores the timestep, it must be a bigint --- src/MISC/fix_deposit.cpp | 12 ++++++------ src/MISC/fix_deposit.h | 4 +++- 2 files changed, 9 insertions(+), 7 deletions(-) diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp index 28e64b7957..97dcf8cf42 100644 --- a/src/MISC/fix_deposit.cpp +++ b/src/MISC/fix_deposit.cpp @@ -833,7 +833,7 @@ void FixDeposit::write_restart(FILE *fp) double list[5]; list[n++] = random->state(); list[n++] = ninserted; - list[n++] = nfirst; + list[n++] = ubuf(nfirst).d; list[n++] = ubuf(next_reneighbor).d; list[n++] = ubuf(update->ntimestep).d; @@ -853,12 +853,12 @@ void FixDeposit::restart(char *buf) int n = 0; double *list = (double *) buf; - seed = static_cast (list[n++]); - ninserted = static_cast (list[n++]); - nfirst = static_cast (list[n++]); - next_reneighbor = (bigint) ubuf(list[n++]).i; + seed = static_cast(list[n++]); + ninserted = static_cast(list[n++]); + nfirst = static_cast(ubuf(list[n++]).i); + next_reneighbor = static_cast(ubuf(list[n++]).i); - bigint ntimestep_restart = (bigint) ubuf(list[n++]).i; + bigint ntimestep_restart = static_cast(ubuf(list[n++]).i); if (ntimestep_restart != update->ntimestep) error->all(FLERR,"Must not reset timestep when restarting this fix"); diff --git a/src/MISC/fix_deposit.h b/src/MISC/fix_deposit.h index 92ecdd9efd..12543fc2f3 100644 --- a/src/MISC/fix_deposit.h +++ b/src/MISC/fix_deposit.h @@ -30,6 +30,7 @@ class FixDeposit : public Fix { ~FixDeposit(); int setmask(); void init(); + void setup_pre_exchange(); void pre_exchange(); void write_restart(FILE *); void restart(char *); @@ -54,7 +55,8 @@ class FixDeposit : public Fix { class Fix *fixrigid,*fixshake; double oneradius; - int nfirst,ninserted; + int ninserted; + bigint nfirst; tagint maxtag_all,maxmol_all; class RanPark *random; From 135099e23fba9067f9762caadf54010970db1327 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 5 Mar 2021 06:08:06 -0500 Subject: [PATCH 10/12] next_reneighbor must be initialized in setup_pre_exchange() --- src/MISC/fix_deposit.cpp | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp index 97dcf8cf42..fd0aef8138 100644 --- a/src/MISC/fix_deposit.cpp +++ b/src/MISC/fix_deposit.cpp @@ -292,6 +292,13 @@ void FixDeposit::init() } } +/* ---------------------------------------------------------------------- */ + +void FixDeposit::setup_pre_exchange() +{ + next_reneighbor = update->ntimestep+1; +} + /* ---------------------------------------------------------------------- perform particle insertion ------------------------------------------------------------------------- */ From 39abc9dce39f1ee8ad656f2b6c1630604734b5e5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 5 Mar 2021 06:30:23 -0500 Subject: [PATCH 11/12] nfirst should be a bigint --- src/GRANULAR/fix_pour.h | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/GRANULAR/fix_pour.h b/src/GRANULAR/fix_pour.h index 933ce8e6b7..b56c1ca74f 100644 --- a/src/GRANULAR/fix_pour.h +++ b/src/GRANULAR/fix_pour.h @@ -30,6 +30,7 @@ class FixPour : public Fix { ~FixPour(); int setmask(); void init(); + void setup_pre_exchange(); void pre_exchange(); void reset_dt(); void *extract(const char *, int &); @@ -63,7 +64,8 @@ class FixPour : public Fix { int me,nprocs; int *recvcounts,*displs; - int nfreq,nfirst,ninserted,nper; + int nfreq,ninserted,nper; + bigint nfirst; double lo_current,hi_current; tagint maxtag_all,maxmol_all; class RanPark *random,*random2; From d8daf1da4cada06fc4706eee4f572620966eb0a6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 5 Mar 2021 06:30:41 -0500 Subject: [PATCH 12/12] next_reneighbor should be initialized in setup_pre_exchange() --- src/GRANULAR/fix_pour.cpp | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp index 54b7366003..40142c031c 100644 --- a/src/GRANULAR/fix_pour.cpp +++ b/src/GRANULAR/fix_pour.cpp @@ -371,6 +371,13 @@ void FixPour::init() } } +/* ---------------------------------------------------------------------- */ + +void FixPour::setup_pre_exchange() +{ + next_reneighbor = update->ntimestep + 1; +} + /* ---------------------------------------------------------------------- perform particle insertion ------------------------------------------------------------------------- */