diff --git a/examples/mc/log.14Jun23.widom.lj.g++.1 b/examples/mc/log.14Jun23.widom.lj.g++.1 new file mode 100644 index 0000000000..6cbbae89ed --- /dev/null +++ b/examples/mc/log.14Jun23.widom.lj.g++.1 @@ -0,0 +1,91 @@ +LAMMPS (28 Mar 2023 - Development) + using 1 OpenMP thread(s) per MPI task +# Kob and Andersen model Phys. Rev. E 51, 4626 (1995) + +units lj +atom_style atomic + +pair_style lj/cut 2.5 +pair_modify shift yes + +read_data data.widom.lj +Reading data file ... + orthogonal box = (0 0 0) to (9.4 9.4 9.4) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1000 atoms + reading velocities ... + 1000 velocities + read_data CPU = 0.006 seconds + +pair_coeff 1 1 1.0 1.0 2.5 +pair_coeff 1 2 1.5 0.8 2.0 +pair_coeff 2 2 0.5 0.88 2.2 + +neighbor 0.3 bin +neigh_modify delay 0 every 5 check yes + +fix mywidom all widom 10 100000 2 29494 0.75 + +fix 1 all langevin 0.75 0.75 0.1 48279 zero yes +fix 2 all nve + +timestep 0.002 + +thermo_style custom step temp pe etotal press vol density f_mywidom[1] f_mywidom[2] f_mywidom[3] +thermo 10 + +run 100 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 5 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.181 | 3.181 | 3.181 Mbytes + Step Temp PotEng TotEng Press Volume Density f_mywidom[1] f_mywidom[2] f_mywidom[3] + 0 0.75021245 -6.4204308 -5.2962374 7.2962696 830.584 1.2039721 0 0 830.584 + 10 0.7358936 -6.4405082 -5.3377717 7.1699962 830.584 1.2039721 -3.8577501 171.3429 830.584 + 20 0.75426414 -6.4267946 -5.2965298 7.2833985 830.584 1.2039721 -4.0708206 227.63895 830.584 + 30 0.72947489 -6.4064078 -5.3132896 7.3872583 830.584 1.2039721 -4.4304803 367.7146 830.584 + 40 0.73504751 -6.4248725 -5.3234038 7.2927069 830.584 1.2039721 -4.1904189 266.99373 830.584 + 50 0.76497439 -6.4352472 -5.2889331 7.3046861 830.584 1.2039721 -3.8628472 172.51133 830.584 + 60 0.75752861 -6.4147051 -5.2795485 7.4416 830.584 1.2039721 -3.5355467 111.5042 830.584 + 70 0.77775078 -6.4210798 -5.2556202 7.4473703 830.584 1.2039721 -3.4754802 102.92223 830.584 + 80 0.80937104 -6.4320008 -5.2191583 7.4121087 830.584 1.2039721 -3.9287513 188.35625 830.584 + 90 0.76321255 -6.4203633 -5.2766893 7.4307727 830.584 1.2039721 -4.2257529 279.87337 830.584 + 100 0.74561743 -6.4010576 -5.2837499 7.52907 830.584 1.2039721 -3.6817835 135.5099 830.584 +Loop time of 10.2362 on 1 procs for 100 steps with 1000 atoms + +Performance: 1688.128 tau/day, 9.769 timesteps/s, 9.769 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.058411 | 0.058411 | 0.058411 | 0.0 | 0.57 +Neigh | 0.017611 | 0.017611 | 0.017611 | 0.0 | 0.17 +Comm | 0.001774 | 0.001774 | 0.001774 | 0.0 | 0.02 +Output | 0.00029892 | 0.00029892 | 0.00029892 | 0.0 | 0.00 +Modify | 10.158 | 10.158 | 10.158 | 0.0 | 99.23 +Other | | 0.0003838 | | | 0.00 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3049 ave 3049 max 3049 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 46176 ave 46176 max 46176 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 46176 +Ave neighs/atom = 46.176 +Neighbor list builds = 10 +Dangerous builds = 0 +Total wall time: 0:00:10 diff --git a/examples/mc/log.14Jun23.widom.lj.g++.4 b/examples/mc/log.14Jun23.widom.lj.g++.4 new file mode 100644 index 0000000000..7a1171f1b8 --- /dev/null +++ b/examples/mc/log.14Jun23.widom.lj.g++.4 @@ -0,0 +1,91 @@ +LAMMPS (28 Mar 2023 - Development) + using 1 OpenMP thread(s) per MPI task +# Kob and Andersen model Phys. Rev. E 51, 4626 (1995) + +units lj +atom_style atomic + +pair_style lj/cut 2.5 +pair_modify shift yes + +read_data data.widom.lj +Reading data file ... + orthogonal box = (0 0 0) to (9.4 9.4 9.4) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 1000 atoms + reading velocities ... + 1000 velocities + read_data CPU = 0.009 seconds + +pair_coeff 1 1 1.0 1.0 2.5 +pair_coeff 1 2 1.5 0.8 2.0 +pair_coeff 2 2 0.5 0.88 2.2 + +neighbor 0.3 bin +neigh_modify delay 0 every 5 check yes + +fix mywidom all widom 10 100000 2 29494 0.75 + +fix 1 all langevin 0.75 0.75 0.1 48279 zero yes +fix 2 all nve + +timestep 0.002 + +thermo_style custom step temp pe etotal press vol density f_mywidom[1] f_mywidom[2] f_mywidom[3] +thermo 10 + +run 100 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 5 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.13 | 3.13 | 3.131 Mbytes + Step Temp PotEng TotEng Press Volume Density f_mywidom[1] f_mywidom[2] f_mywidom[3] + 0 0.75021245 -6.4204308 -5.2962374 7.2962696 830.584 1.2039721 0 0 830.584 + 10 0.74279259 -6.4332442 -5.3201696 7.2071344 830.584 1.2039721 -3.4462258 98.984938 830.584 + 20 0.73016272 -6.4222911 -5.3281423 7.2714238 830.584 1.2039721 -4.4887329 397.41346 830.584 + 30 0.74416342 -6.429139 -5.3140101 7.2713375 830.584 1.2039721 -4.3313574 322.19056 830.584 + 40 0.73295457 -6.4370942 -5.3387618 7.227091 830.584 1.2039721 -4.7419281 557.00309 830.584 + 50 0.76914235 -6.4473959 -5.2948361 7.2179148 830.584 1.2039721 -3.1794069 69.352982 830.584 + 60 0.74099083 -6.4433012 -5.3329265 7.204973 830.584 1.2039721 -3.5231065 109.66994 830.584 + 70 0.74514671 -6.4288463 -5.312244 7.2771269 830.584 1.2039721 -1.0154832 3.8727995 830.584 + 80 0.72787097 -6.4457574 -5.3550427 7.1130709 830.584 1.2039721 -3.6691709 133.2501 830.584 + 90 0.78452846 -6.5034376 -5.3278217 6.8238659 830.584 1.2039721 -2.0798339 16.008373 830.584 + 100 0.77188499 -6.487313 -5.3306433 6.9133194 830.584 1.2039721 -2.066579 15.727938 830.584 +Loop time of 1.59209 on 4 procs for 100 steps with 1000 atoms + +Performance: 10853.637 tau/day, 62.810 timesteps/s, 62.810 katom-step/s +96.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.014713 | 0.015481 | 0.016154 | 0.4 | 0.97 +Neigh | 0.0045952 | 0.0047537 | 0.0048917 | 0.2 | 0.30 +Comm | 0.026382 | 0.086811 | 0.14145 | 13.9 | 5.45 +Output | 0.00022704 | 0.0002596 | 0.00035704 | 0.0 | 0.02 +Modify | 1.4299 | 1.4845 | 1.5447 | 3.4 | 93.24 +Other | | 0.0003365 | | | 0.02 + +Nlocal: 250 ave 256 max 242 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Nghost: 1666 ave 1670 max 1659 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Neighs: 11538 ave 11832 max 11091 min +Histogram: 1 0 0 0 0 0 1 1 0 1 + +Total # of neighbors = 46152 +Ave neighs/atom = 46.152 +Neighbor list builds = 10 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/mc/log.14Jun23.widom.spce.g++.1 b/examples/mc/log.14Jun23.widom.spce.g++.1 new file mode 100644 index 0000000000..712566985d --- /dev/null +++ b/examples/mc/log.14Jun23.widom.spce.g++.1 @@ -0,0 +1,139 @@ +LAMMPS (28 Mar 2023 - Development) + using 1 OpenMP thread(s) per MPI task +units real +dimension 3 +boundary p p p +atom_style full + +pair_style lj/cut/coul/long 10.0 +bond_style harmonic +angle_style harmonic + +read_data data.spce +Reading data file ... + orthogonal box = (-0.031613 -0.023523 -0.085255) to (43.234352 44.939753 42.306533) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 8640 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 5760 bonds + reading angles ... + 2880 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.002 seconds + read_data CPU = 0.048 seconds + +molecule h2omol H2O.txt +Read molecule template h2omol: + 1 molecules + 0 fragments + 3 atoms with max type 2 + 2 bonds with max type 1 + 1 angles with max type 1 + 0 dihedrals with max type 0 + 0 impropers with max type 0 + +### Flexible SPC/E Potential Parameters ### +### Zhang et al., Fluid Phase Equilibria, 262 (2007) 210-216 ### +pair_coeff 1 1 0.1502629 3.1169 +pair_coeff 1 2 0.0341116368 2.04845 +pair_coeff 2 2 0.00774378 0.98 + +bond_coeff 1 176.864 0.9611 +angle_coeff 1 42.1845 109.4712 +kspace_style pppm 1.0e-4 + +fix mywidom all widom 10 20 0 29494 298 mol h2omol + +fix 2 all nvt temp 298.0 298.0 100.0 + +neighbor 2.0 bin +neigh_modify delay 10 every 2 check yes + + +#run variables +timestep 0.5 + +thermo 10 +thermo_style custom step etotal pe temp press vol density f_mywidom[1] f_mywidom[2] f_mywidom[3] + +run 100 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:342) + G vector (1/distance) = 0.2690183 + grid = 24 24 24 + stencil order = 5 + estimated absolute RMS force accuracy = 0.024843102 + estimated relative force accuracy = 7.4814263e-05 + using double precision KISS FFT + 3d grid and FFT values/proc = 29791 13824 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +WARNING: Fix widom using full_energy option (src/MC/fix_widom.cpp:320) +0 atoms in group FixWidom:widom_exclusion_group:mywidom +0 atoms in group FixWidom:rotation_gas_atoms:mywidom +WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:654) +Neighbor list info ... + update: every = 2 steps, delay = 10 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 12 + ghost atom cutoff = 12 + binsize = 6, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 29.66 | 29.66 | 29.66 Mbytes + Step TotEng PotEng Temp Press Volume Density f_mywidom[1] f_mywidom[2] f_mywidom[3] + 0 -29703.973 -29703.973 0 -4764.5901 82468.116 1.0447118 0 0 82468.116 + 10 -29718 -32598.944 111.87604 -498.88935 82468.116 1.0447118 200.15526 1.6274344e-147 82468.116 + 20 -29698.227 -32625.357 113.6696 -3120.7115 82468.116 1.0447118 -1.0295764 5.6893637 82468.116 + 30 -29668.463 -33188.922 136.71037 -8129.0179 82468.116 1.0447118 5.5971294 7.856256e-05 82468.116 + 40 -29654.066 -34017.797 169.45726 -5730.6427 82468.116 1.0447118 128.14313 1.0550462e-94 82468.116 + 50 -29627.714 -33214.549 139.28799 -3954.0179 82468.116 1.0447118 122.28545 2.0851209e-90 82468.116 + 60 -29602.616 -32995.039 131.73836 -8099.2136 82468.116 1.0447118 -1.4752191 12.07497 82468.116 + 70 -29591.096 -33872.451 166.25834 -7065.2821 82468.116 1.0447118 17.210054 2.3911575e-13 82468.116 + 80 -29553.631 -32971.209 132.7152 -3535.4257 82468.116 1.0447118 11.148921 6.6631697e-09 82468.116 + 90 -29530.109 -33346.146 148.18857 -5312.6414 82468.116 1.0447118 51.783293 1.055658e-38 82468.116 + 100 -29505.327 -34074.801 177.4469 -5991.0034 82468.116 1.0447118 32.415523 1.6878187e-24 82468.116 +Loop time of 55.4401 on 1 procs for 100 steps with 8640 atoms + +Performance: 0.078 ns/day, 308.000 hours/ns, 1.804 timesteps/s, 15.584 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.4117 | 5.4117 | 5.4117 | 0.0 | 9.76 +Bond | 0.029451 | 0.029451 | 0.029451 | 0.0 | 0.05 +Kspace | 0.73758 | 0.73758 | 0.73758 | 0.0 | 1.33 +Neigh | 1.4296 | 1.4296 | 1.4296 | 0.0 | 2.58 +Comm | 0.018593 | 0.018593 | 0.018593 | 0.0 | 0.03 +Output | 0.00069303 | 0.00069303 | 0.00069303 | 0.0 | 0.00 +Modify | 47.81 | 47.81 | 47.81 | 0.0 | 86.24 +Other | | 0.002525 | | | 0.00 + +Nlocal: 8640 ave 8640 max 8640 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 23534 ave 23534 max 23534 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3.27356e+06 ave 3.27356e+06 max 3.27356e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3273560 +Ave neighs/atom = 378.88426 +Ave special neighs/atom = 2 +Neighbor list builds = 220 +Dangerous builds = 0 +Total wall time: 0:00:55 diff --git a/examples/mc/log.30Jun20.widom.lj.g++.1 b/examples/mc/log.30Jun20.widom.lj.g++.1 deleted file mode 100644 index 71621f9b4e..0000000000 --- a/examples/mc/log.30Jun20.widom.lj.g++.1 +++ /dev/null @@ -1,89 +0,0 @@ -LAMMPS (30 Jun 2020) - using 1 OpenMP thread(s) per MPI task -# Kob and Andersen model Phys. Rev. E 51, 4626 (1995) - -units lj -atom_style atomic - -pair_style lj/cut 2.5 -pair_modify shift yes - -read_data data.widom.lj - orthogonal box = (0.0000000 0.0000000 0.0000000) to (9.4000000 9.4000000 9.4000000) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 1000 atoms - reading velocities ... - 1000 velocities - read_data CPU = 0.003 seconds - -pair_coeff 1 1 1.0 1.0 2.5 -pair_coeff 1 2 1.5 0.8 2.0 -pair_coeff 2 2 0.5 0.88 2.2 - -neighbor 0.3 bin -neigh_modify delay 0 every 5 check yes - -fix mywidom all widom 10 100000 2 29494 0.75 - -fix 1 all langevin 0.75 0.75 0.1 48279 zero yes -fix 2 all nve - -timestep 0.002 - -thermo_style custom step temp pe etotal press vol density f_mywidom[1] f_mywidom[2] f_mywidom[3] -thermo 10 - -run 100 -Neighbor list info ... - update every 5 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 7 7 7 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.181 | 3.181 | 3.181 Mbytes -Step Temp PotEng TotEng Press Volume Density f_mywidom[1] f_mywidom[2] f_mywidom[3] - 0 0.75021245 -6.4204308 -5.2962374 7.2962696 830.584 1.2039721 0 0 830.584 - 10 0.7358936 -6.4405082 -5.3377717 7.1699962 830.584 1.2039721 -3.8577501 171.3429 830.584 - 20 0.75426414 -6.4267946 -5.2965298 7.2833985 830.584 1.2039721 -4.0708206 227.63895 830.584 - 30 0.72947489 -6.4064078 -5.3132896 7.3872583 830.584 1.2039721 -4.4304803 367.7146 830.584 - 40 0.73504751 -6.4248725 -5.3234038 7.2927069 830.584 1.2039721 -4.1904189 266.99373 830.584 - 50 0.76497439 -6.4352472 -5.2889331 7.3046861 830.584 1.2039721 -3.8628472 172.51133 830.584 - 60 0.75752861 -6.4147051 -5.2795485 7.4416 830.584 1.2039721 -3.5355467 111.5042 830.584 - 70 0.77775078 -6.4210798 -5.2556202 7.4473703 830.584 1.2039721 -3.4754802 102.92223 830.584 - 80 0.80937104 -6.4320008 -5.2191583 7.4121087 830.584 1.2039721 -3.9287513 188.35625 830.584 - 90 0.76321255 -6.4203633 -5.2766893 7.4307727 830.584 1.2039721 -4.2257529 279.87337 830.584 - 100 0.74561743 -6.4010576 -5.2837499 7.52907 830.584 1.2039721 -3.6817835 135.5099 830.584 -Loop time of 25.8264 on 1 procs for 100 steps with 1000 atoms - -Performance: 669.082 tau/day, 3.872 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.08186 | 0.08186 | 0.08186 | 0.0 | 0.32 -Neigh | 0.023613 | 0.023613 | 0.023613 | 0.0 | 0.09 -Comm | 0.0053532 | 0.0053532 | 0.0053532 | 0.0 | 0.02 -Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 -Modify | 25.715 | 25.715 | 25.715 | 0.0 | 99.57 -Other | | 0.0005643 | | | 0.00 - -Nlocal: 1000.00 ave 1000 max 1000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 3049.00 ave 3049 max 3049 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 46176.0 ave 46176 max 46176 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 46176 -Ave neighs/atom = 46.176000 -Neighbor list builds = 10 -Dangerous builds = 0 -Total wall time: 0:00:25 diff --git a/examples/mc/log.30Jun20.widom.lj.g++.4 b/examples/mc/log.30Jun20.widom.lj.g++.4 deleted file mode 100644 index f726faed66..0000000000 --- a/examples/mc/log.30Jun20.widom.lj.g++.4 +++ /dev/null @@ -1,89 +0,0 @@ -LAMMPS (30 Jun 2020) - using 1 OpenMP thread(s) per MPI task -# Kob and Andersen model Phys. Rev. E 51, 4626 (1995) - -units lj -atom_style atomic - -pair_style lj/cut 2.5 -pair_modify shift yes - -read_data data.widom.lj - orthogonal box = (0.0000000 0.0000000 0.0000000) to (9.4000000 9.4000000 9.4000000) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 1000 atoms - reading velocities ... - 1000 velocities - read_data CPU = 0.002 seconds - -pair_coeff 1 1 1.0 1.0 2.5 -pair_coeff 1 2 1.5 0.8 2.0 -pair_coeff 2 2 0.5 0.88 2.2 - -neighbor 0.3 bin -neigh_modify delay 0 every 5 check yes - -fix mywidom all widom 10 100000 2 29494 0.75 - -fix 1 all langevin 0.75 0.75 0.1 48279 zero yes -fix 2 all nve - -timestep 0.002 - -thermo_style custom step temp pe etotal press vol density f_mywidom[1] f_mywidom[2] f_mywidom[3] -thermo 10 - -run 100 -Neighbor list info ... - update every 5 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 7 7 7 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.13 | 3.13 | 3.131 Mbytes -Step Temp PotEng TotEng Press Volume Density f_mywidom[1] f_mywidom[2] f_mywidom[3] - 0 0.75021245 -6.4204308 -5.2962374 7.2962696 830.584 1.2039721 0 0 830.584 - 10 0.74279259 -6.4332442 -5.3201696 7.2071344 830.584 1.2039721 -3.4462258 98.984938 830.584 - 20 0.73016272 -6.4222911 -5.3281423 7.2714238 830.584 1.2039721 -4.4887329 397.41346 830.584 - 30 0.74416342 -6.429139 -5.3140101 7.2713375 830.584 1.2039721 -4.3313574 322.19056 830.584 - 40 0.73295457 -6.4370942 -5.3387618 7.227091 830.584 1.2039721 -4.7419281 557.00309 830.584 - 50 0.76914235 -6.4473959 -5.2948361 7.2179148 830.584 1.2039721 -3.1794069 69.352982 830.584 - 60 0.74099083 -6.4433012 -5.3329265 7.204973 830.584 1.2039721 -3.5231065 109.66994 830.584 - 70 0.74514671 -6.4288463 -5.312244 7.2771269 830.584 1.2039721 -1.0154832 3.8727995 830.584 - 80 0.72787097 -6.4457574 -5.3550427 7.1130709 830.584 1.2039721 -3.6691709 133.2501 830.584 - 90 0.78452846 -6.5034376 -5.3278217 6.8238659 830.584 1.2039721 -2.0798339 16.008373 830.584 - 100 0.77188499 -6.487313 -5.3306433 6.9133194 830.584 1.2039721 -2.066579 15.727938 830.584 -Loop time of 3.37748 on 4 procs for 100 steps with 1000 atoms - -Performance: 5116.239 tau/day, 29.608 timesteps/s -98.7% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.02025 | 0.020952 | 0.021322 | 0.3 | 0.62 -Neigh | 0.0059071 | 0.0060568 | 0.0061543 | 0.1 | 0.18 -Comm | 0.016558 | 0.059554 | 0.094282 | 12.2 | 1.76 -Output | 0.00022173 | 0.00042927 | 0.0010471 | 0.0 | 0.01 -Modify | 3.2552 | 3.2902 | 3.3335 | 1.7 | 97.42 -Other | | 0.0003003 | | | 0.01 - -Nlocal: 250.000 ave 256 max 242 min -Histogram: 1 0 0 0 1 0 0 0 1 1 -Nghost: 1666.00 ave 1670 max 1659 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Neighs: 11538.0 ave 11832 max 11091 min -Histogram: 1 0 0 0 0 0 1 1 0 1 - -Total # of neighbors = 46152 -Ave neighs/atom = 46.152000 -Neighbor list builds = 10 -Dangerous builds = 0 -Total wall time: 0:00:03 diff --git a/examples/mc/log.30Jun20.widom.spce.g++.1 b/examples/mc/log.30Jun20.widom.spce.g++.1 deleted file mode 100644 index 25aecc685d..0000000000 --- a/examples/mc/log.30Jun20.widom.spce.g++.1 +++ /dev/null @@ -1,133 +0,0 @@ -LAMMPS (30 Jun 2020) - using 1 OpenMP thread(s) per MPI task -units real -dimension 3 -boundary p p p -atom_style full - -pair_style lj/cut/coul/long 10.0 -bond_style harmonic -angle_style harmonic - -read_data data.spce - orthogonal box = (-0.031613 -0.023523 -0.085255) to (43.234352 44.939753 42.306533) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 8640 atoms - scanning bonds ... - 2 = max bonds/atom - scanning angles ... - 1 = max angles/atom - reading bonds ... - 5760 bonds - reading angles ... - 2880 angles - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - special bonds CPU = 0.008 seconds - read_data CPU = 0.028 seconds - -molecule h2omol H2O.txt -Read molecule template h2omol: - 1 molecules - 3 atoms with max type 2 - 2 bonds with max type 1 - 1 angles with max type 1 - 0 dihedrals with max type 0 - 0 impropers with max type 0 - -### Flexible SPC/E Potential Parameters ### -### Zhang et al., Fluid Phase Equilibria, 262 (2007) 210-216 ### -pair_coeff 1 1 0.1502629 3.1169 -pair_coeff 1 2 0.0341116368 2.04845 -pair_coeff 2 2 0.00774378 0.98 - -bond_coeff 1 176.864 0.9611 -angle_coeff 1 42.1845 109.4712 -kspace_style pppm 1.0e-4 - -fix mywidom all widom 10 20 0 29494 298 mol h2omol - -fix 2 all nvt temp 298.0 298.0 100.0 - -neighbor 2.0 bin -neigh_modify delay 10 every 2 check yes - - -#run variables -timestep 0.5 - -thermo 10 -thermo_style custom step etotal pe temp press vol density f_mywidom[1] f_mywidom[2] f_mywidom[3] - -run 100 -PPPM initialization ... - using 12-bit tables for long-range coulomb (src/kspace.cpp:330) - G vector (1/distance) = 0.2690183 - grid = 24 24 24 - stencil order = 5 - estimated absolute RMS force accuracy = 0.024843102 - estimated relative force accuracy = 7.4814263e-05 - using double precision FFTW3 - 3d grid and FFT values/proc = 29791 13824 -WARNING: Fix Widom using full_energy option (src/MC/fix_widom.cpp:297) -0 atoms in group FixWidom:widom_exclusion_group:mywidom -0 atoms in group FixWidom:rotation_gas_atoms:mywidom -WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:487) -Neighbor list info ... - update every 2 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6, bins = 8 8 8 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut/coul/long, 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) = 29.66 | 29.66 | 29.66 Mbytes -Step TotEng PotEng Temp Press Volume Density f_mywidom[1] f_mywidom[2] f_mywidom[3] - 0 -29703.973 -29703.973 0 -4764.5901 82468.116 1.9140713 0 0 82468.116 - 10 -29712.131 -31110.041 54.285179 -3154.4423 82468.116 1.9140713 241.93348 3.7366217e-178 82468.116 - 20 -29711.939 -32614.429 112.71273 -4216.1592 82468.116 1.9140713 16.095006 1.5716469e-12 82468.116 - 30 -29688.142 -32368.506 104.08688 -4093.6515 82468.116 1.9140713 5.7862327 5.7086352e-05 82468.116 - 40 -29662.343 -32252.144 100.57005 -1458.5339 82468.116 1.9140713 126.68071 1.2467216e-93 82468.116 - 50 -29646.78 -32837.635 123.91081 -4607.1155 82468.116 1.9140713 74.622397 1.8790479e-55 82468.116 - 60 -29628.968 -33001.229 130.9554 -4589.5296 82468.116 1.9140713 3.6575433 0.0020780497 82468.116 - 70 -29602.78 -32816.28 124.79023 -3082.1133 82468.116 1.9140713 13.983097 5.561247e-11 82468.116 - 80 -29577.552 -33141.454 138.39742 -6332.8138 82468.116 1.9140713 41.98931 1.6075608e-31 82468.116 - 90 -29550.865 -33792.115 164.70094 -4607.6419 82468.116 1.9140713 68.690681 4.2082269e-51 82468.116 - 100 -29515.107 -34052.782 176.21207 -3609.5709 82468.116 1.9140713 41.090597 7.3326206e-31 82468.116 -Loop time of 163.407 on 1 procs for 100 steps with 8640 atoms - -Performance: 0.026 ns/day, 907.819 hours/ns, 0.612 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 8.5495 | 8.5495 | 8.5495 | 0.0 | 5.23 -Bond | 0.031981 | 0.031981 | 0.031981 | 0.0 | 0.02 -Kspace | 2.3995 | 2.3995 | 2.3995 | 0.0 | 1.47 -Neigh | 5.0542 | 5.0542 | 5.0542 | 0.0 | 3.09 -Comm | 0.051965 | 0.051965 | 0.051965 | 0.0 | 0.03 -Output | 0.0018802 | 0.0018802 | 0.0018802 | 0.0 | 0.00 -Modify | 147.31 | 147.31 | 147.31 | 0.0 | 90.15 -Other | | 0.003614 | | | 0.00 - -Nlocal: 8640.00 ave 8640 max 8640 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 23499.0 ave 23499 max 23499 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3.27380e+06 ave 3.2738e+06 max 3.2738e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3273800 -Ave neighs/atom = 378.91204 -Ave special neighs/atom = 2.0000000 -Neighbor list builds = 220 -Dangerous builds = 0 -Total wall time: 0:02:44