Loading bench/POTENTIALS/log.16Mar18.eff.1 +8 −8 Original line number Diff line number Diff line Loading @@ -65,20 +65,20 @@ Step TotEng PotEng KinEng Temp Press 90 4046.5857 864.14162 3182.4441 41874.916 4.3868277e+12 95 4046.5857 871.30234 3175.2834 41780.695 4.3805068e+12 100 4046.5858 878.76023 3167.8255 41682.563 4.3740731e+12 Loop time of 321.392 on 1 procs for 100 steps with 32000 atoms Loop time of 323.031 on 1 procs for 100 steps with 32000 atoms Performance: 0.000 ns/day, 36907727.050 hours/ns, 0.311 timesteps/s Performance: 26.747 fs/day, 0.897 hours/fs, 0.310 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 | 321.14 | 321.14 | 321.14 | 0.0 | 99.92 Pair | 322.78 | 322.78 | 322.78 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18714 | 0.18714 | 0.18714 | 0.0 | 0.06 Output | 0.0026908 | 0.0026908 | 0.0026908 | 0.0 | 0.00 Modify | 0.032606 | 0.032606 | 0.032606 | 0.0 | 0.01 Other | | 0.026 | | | 0.01 Comm | 0.1876 | 0.1876 | 0.1876 | 0.0 | 0.06 Output | 0.0027025 | 0.0027025 | 0.0027025 | 0.0 | 0.00 Modify | 0.032475 | 0.032475 | 0.032475 | 0.0 | 0.01 Other | | 0.02538 | | | 0.01 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -94,4 +94,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:05:26 Total wall time: 0:05:27 bench/POTENTIALS/log.16Mar18.eff.4 +7 −7 Original line number Diff line number Diff line Loading @@ -65,20 +65,20 @@ Step TotEng PotEng KinEng Temp Press 90 4046.5857 864.14162 3182.4441 41874.916 4.3868277e+12 95 4046.5857 871.30234 3175.2834 41780.695 4.3805068e+12 100 4046.5858 878.76023 3167.8255 41682.563 4.3740731e+12 Loop time of 89.9615 on 4 procs for 100 steps with 32000 atoms Loop time of 90.1636 on 4 procs for 100 steps with 32000 atoms Performance: 0.000 ns/day, 10330920.686 hours/ns, 1.112 timesteps/s Performance: 95.826 fs/day, 0.250 hours/fs, 1.109 timesteps/s 99.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.748 | 86.047 | 89.409 | 31.5 | 95.65 Pair | 83.772 | 86.516 | 89.593 | 29.5 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49641 | 3.8586 | 7.1579 | 148.5 | 4.29 Output | 0.0014193 | 0.0018578 | 0.0026195 | 1.1 | 0.00 Modify | 0.017181 | 0.018282 | 0.019067 | 0.5 | 0.02 Other | | 0.03533 | | | 0.04 Comm | 0.51677 | 3.5934 | 6.3368 | 144.6 | 3.99 Output | 0.0012872 | 0.0018208 | 0.0024981 | 1.0 | 0.00 Modify | 0.017231 | 0.018405 | 0.01983 | 0.8 | 0.02 Other | | 0.03431 | | | 0.04 Nlocal: 8000 ave 8112 max 7875 min Histogram: 1 1 0 0 0 0 0 0 0 2 Loading bench/POTENTIALS/log.16Mar18.reax.1 +86 −0 Original line number Diff line number Diff line LAMMPS (16 Mar 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task # ReaxFF benchmark: simulation of PETN crystal, replicated unit cell units real atom_style charge read_data data.reax orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123) 1 by 1 by 1 MPI processor grid reading atoms ... 58 atoms #replicate 7 8 10 replicate 7 8 5 orthogonal box = (0 0 0) to (66.4375 75.9285 34.9562) 1 by 1 by 1 MPI processor grid 16240 atoms Time spent = 0.000834942 secs velocity all create 300.0 9999 pair_style reax WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49) pair_coeff * * ffield.reax 1 2 3 4 timestep 0.1 fix 2 all nve thermo 10 thermo_style custom step temp ke pe pxx pyy pzz etotal run 100 Neighbor list info ... update every 1 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 = 12 13 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair reax, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Per MPI rank memory allocation (min/avg/max) = 115.8 | 115.8 | 115.8 Mbytes Step Temp KinEng PotEng Pxx Pyy Pzz TotEng 0 300 14521.612 -1616144.2 22296.712 -29858.677 5721.0921 -1601622.5 10 298.98728 14472.591 -1616093.9 21955.847 -24067.096 7389.148 -1601621.3 20 294.76158 14268.045 -1615890.1 19179.258 -10513.494 10789.925 -1601622 30 288.56967 13968.323 -1615591.2 13854.377 5833.02 13949.731 -1601622.9 40 282.06725 13653.571 -1615278.2 6259.9845 19406.33 14947.939 -1601624.6 50 274.84112 13303.787 -1614931.9 -2009.6832 26964.336 13346.855 -1601628.2 60 266.20153 12885.585 -1614519.7 -8441.1641 28485.532 10195.429 -1601634.1 70 259.17085 12545.262 -1614184.2 -11426.993 24941.516 6572.2953 -1601638.9 80 259.73004 12572.33 -1614216.7 -10867.598 16928.461 3033.9021 -1601644.3 90 269.2352 13032.431 -1614679 -7962.3129 4931.5317 -280.22164 -1601646.6 100 280.67181 13586.024 -1615234.3 -3606.1519 -8769.8482 -2527.5887 -1601648.3 Loop time of 358.104 on 1 procs for 100 steps with 16240 atoms Performance: 0.002 ns/day, 9947.338 hours/ns, 0.279 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 | 358.07 | 358.07 | 358.07 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01623 | 0.01623 | 0.01623 | 0.0 | 0.00 Output | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 0.00 Modify | 0.012679 | 0.012679 | 0.012679 | 0.0 | 0.00 Other | | 0.006895 | | | 0.00 Nlocal: 16240 ave 16240 max 16240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.69975e+06 ave 6.69975e+06 max 6.69975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6699752 Ave neighs/atom = 412.546 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:06:02 bench/POTENTIALS/log.16Mar18.reax.4 +10 −10 Original line number Diff line number Diff line Loading @@ -17,7 +17,7 @@ replicate 7 8 5 orthogonal box = (0 0 0) to (66.4375 75.9285 34.9562) 2 by 2 by 1 MPI processor grid 16240 atoms Time spent = 0.000501871 secs Time spent = 0.000491619 secs velocity all create 300.0 9999 Loading Loading @@ -57,20 +57,20 @@ Step Temp KinEng PotEng Pxx Pyy Pzz TotEng 80 259.73004 12572.33 -1614216.8 -10867.596 16928.464 3033.9024 -1601644.5 90 269.2352 13032.431 -1614679 -7962.3097 4931.5336 -280.21988 -1601646.5 100 280.67181 13586.024 -1615234.3 -3606.1482 -8769.8463 -2527.5874 -1601648.3 Loop time of 96.7237 on 4 procs for 100 steps with 16240 atoms Loop time of 97.054 on 4 procs for 100 steps with 16240 atoms Performance: 0.009 ns/day, 2686.770 hours/ns, 1.034 timesteps/s 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads Performance: 0.009 ns/day, 2695.944 hours/ns, 1.030 timesteps/s 99.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.519 | 95.541 | 96.498 | 9.2 | 98.78 Pair | 94.83 | 95.764 | 96.883 | 9.2 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21533 | 1.1717 | 2.1942 | 83.0 | 1.21 Output | 0.00054693 | 0.00080705 | 0.0015602 | 0.0 | 0.00 Modify | 0.0048575 | 0.0048826 | 0.0048921 | 0.0 | 0.01 Other | | 0.005053 | | | 0.01 Comm | 0.16123 | 1.2801 | 2.2132 | 79.9 | 1.32 Output | 0.00056076 | 0.00066662 | 0.00095987 | 0.0 | 0.00 Modify | 0.0048354 | 0.0049006 | 0.0049515 | 0.1 | 0.01 Other | | 0.004639 | | | 0.00 Nlocal: 4060 ave 4080 max 4040 min Histogram: 2 0 0 0 0 0 0 0 0 2 Loading @@ -83,4 +83,4 @@ Total # of neighbors = 7253988 Ave neighs/atom = 446.674 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:37 Total wall time: 0:01:38 Loading
bench/POTENTIALS/log.16Mar18.eff.1 +8 −8 Original line number Diff line number Diff line Loading @@ -65,20 +65,20 @@ Step TotEng PotEng KinEng Temp Press 90 4046.5857 864.14162 3182.4441 41874.916 4.3868277e+12 95 4046.5857 871.30234 3175.2834 41780.695 4.3805068e+12 100 4046.5858 878.76023 3167.8255 41682.563 4.3740731e+12 Loop time of 321.392 on 1 procs for 100 steps with 32000 atoms Loop time of 323.031 on 1 procs for 100 steps with 32000 atoms Performance: 0.000 ns/day, 36907727.050 hours/ns, 0.311 timesteps/s Performance: 26.747 fs/day, 0.897 hours/fs, 0.310 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 | 321.14 | 321.14 | 321.14 | 0.0 | 99.92 Pair | 322.78 | 322.78 | 322.78 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18714 | 0.18714 | 0.18714 | 0.0 | 0.06 Output | 0.0026908 | 0.0026908 | 0.0026908 | 0.0 | 0.00 Modify | 0.032606 | 0.032606 | 0.032606 | 0.0 | 0.01 Other | | 0.026 | | | 0.01 Comm | 0.1876 | 0.1876 | 0.1876 | 0.0 | 0.06 Output | 0.0027025 | 0.0027025 | 0.0027025 | 0.0 | 0.00 Modify | 0.032475 | 0.032475 | 0.032475 | 0.0 | 0.01 Other | | 0.02538 | | | 0.01 Nlocal: 32000 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -94,4 +94,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:05:26 Total wall time: 0:05:27
bench/POTENTIALS/log.16Mar18.eff.4 +7 −7 Original line number Diff line number Diff line Loading @@ -65,20 +65,20 @@ Step TotEng PotEng KinEng Temp Press 90 4046.5857 864.14162 3182.4441 41874.916 4.3868277e+12 95 4046.5857 871.30234 3175.2834 41780.695 4.3805068e+12 100 4046.5858 878.76023 3167.8255 41682.563 4.3740731e+12 Loop time of 89.9615 on 4 procs for 100 steps with 32000 atoms Loop time of 90.1636 on 4 procs for 100 steps with 32000 atoms Performance: 0.000 ns/day, 10330920.686 hours/ns, 1.112 timesteps/s Performance: 95.826 fs/day, 0.250 hours/fs, 1.109 timesteps/s 99.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.748 | 86.047 | 89.409 | 31.5 | 95.65 Pair | 83.772 | 86.516 | 89.593 | 29.5 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49641 | 3.8586 | 7.1579 | 148.5 | 4.29 Output | 0.0014193 | 0.0018578 | 0.0026195 | 1.1 | 0.00 Modify | 0.017181 | 0.018282 | 0.019067 | 0.5 | 0.02 Other | | 0.03533 | | | 0.04 Comm | 0.51677 | 3.5934 | 6.3368 | 144.6 | 3.99 Output | 0.0012872 | 0.0018208 | 0.0024981 | 1.0 | 0.00 Modify | 0.017231 | 0.018405 | 0.01983 | 0.8 | 0.02 Other | | 0.03431 | | | 0.04 Nlocal: 8000 ave 8112 max 7875 min Histogram: 1 1 0 0 0 0 0 0 0 2 Loading
bench/POTENTIALS/log.16Mar18.reax.1 +86 −0 Original line number Diff line number Diff line LAMMPS (16 Mar 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task # ReaxFF benchmark: simulation of PETN crystal, replicated unit cell units real atom_style charge read_data data.reax orthogonal box = (0 0 0) to (9.49107 9.49107 6.99123) 1 by 1 by 1 MPI processor grid reading atoms ... 58 atoms #replicate 7 8 10 replicate 7 8 5 orthogonal box = (0 0 0) to (66.4375 75.9285 34.9562) 1 by 1 by 1 MPI processor grid 16240 atoms Time spent = 0.000834942 secs velocity all create 300.0 9999 pair_style reax WARNING: The pair_style reax command is unsupported. Please switch to pair_style reax/c instead (../pair_reax.cpp:49) pair_coeff * * ffield.reax 1 2 3 4 timestep 0.1 fix 2 all nve thermo 10 thermo_style custom step temp ke pe pxx pyy pzz etotal run 100 Neighbor list info ... update every 1 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 = 12 13 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair reax, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Per MPI rank memory allocation (min/avg/max) = 115.8 | 115.8 | 115.8 Mbytes Step Temp KinEng PotEng Pxx Pyy Pzz TotEng 0 300 14521.612 -1616144.2 22296.712 -29858.677 5721.0921 -1601622.5 10 298.98728 14472.591 -1616093.9 21955.847 -24067.096 7389.148 -1601621.3 20 294.76158 14268.045 -1615890.1 19179.258 -10513.494 10789.925 -1601622 30 288.56967 13968.323 -1615591.2 13854.377 5833.02 13949.731 -1601622.9 40 282.06725 13653.571 -1615278.2 6259.9845 19406.33 14947.939 -1601624.6 50 274.84112 13303.787 -1614931.9 -2009.6832 26964.336 13346.855 -1601628.2 60 266.20153 12885.585 -1614519.7 -8441.1641 28485.532 10195.429 -1601634.1 70 259.17085 12545.262 -1614184.2 -11426.993 24941.516 6572.2953 -1601638.9 80 259.73004 12572.33 -1614216.7 -10867.598 16928.461 3033.9021 -1601644.3 90 269.2352 13032.431 -1614679 -7962.3129 4931.5317 -280.22164 -1601646.6 100 280.67181 13586.024 -1615234.3 -3606.1519 -8769.8482 -2527.5887 -1601648.3 Loop time of 358.104 on 1 procs for 100 steps with 16240 atoms Performance: 0.002 ns/day, 9947.338 hours/ns, 0.279 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 | 358.07 | 358.07 | 358.07 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01623 | 0.01623 | 0.01623 | 0.0 | 0.00 Output | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 0.00 Modify | 0.012679 | 0.012679 | 0.012679 | 0.0 | 0.00 Other | | 0.006895 | | | 0.00 Nlocal: 16240 ave 16240 max 16240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 32428 ave 32428 max 32428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.69975e+06 ave 6.69975e+06 max 6.69975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6699752 Ave neighs/atom = 412.546 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:06:02
bench/POTENTIALS/log.16Mar18.reax.4 +10 −10 Original line number Diff line number Diff line Loading @@ -17,7 +17,7 @@ replicate 7 8 5 orthogonal box = (0 0 0) to (66.4375 75.9285 34.9562) 2 by 2 by 1 MPI processor grid 16240 atoms Time spent = 0.000501871 secs Time spent = 0.000491619 secs velocity all create 300.0 9999 Loading Loading @@ -57,20 +57,20 @@ Step Temp KinEng PotEng Pxx Pyy Pzz TotEng 80 259.73004 12572.33 -1614216.8 -10867.596 16928.464 3033.9024 -1601644.5 90 269.2352 13032.431 -1614679 -7962.3097 4931.5336 -280.21988 -1601646.5 100 280.67181 13586.024 -1615234.3 -3606.1482 -8769.8463 -2527.5874 -1601648.3 Loop time of 96.7237 on 4 procs for 100 steps with 16240 atoms Loop time of 97.054 on 4 procs for 100 steps with 16240 atoms Performance: 0.009 ns/day, 2686.770 hours/ns, 1.034 timesteps/s 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads Performance: 0.009 ns/day, 2695.944 hours/ns, 1.030 timesteps/s 99.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.519 | 95.541 | 96.498 | 9.2 | 98.78 Pair | 94.83 | 95.764 | 96.883 | 9.2 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21533 | 1.1717 | 2.1942 | 83.0 | 1.21 Output | 0.00054693 | 0.00080705 | 0.0015602 | 0.0 | 0.00 Modify | 0.0048575 | 0.0048826 | 0.0048921 | 0.0 | 0.01 Other | | 0.005053 | | | 0.01 Comm | 0.16123 | 1.2801 | 2.2132 | 79.9 | 1.32 Output | 0.00056076 | 0.00066662 | 0.00095987 | 0.0 | 0.00 Modify | 0.0048354 | 0.0049006 | 0.0049515 | 0.1 | 0.01 Other | | 0.004639 | | | 0.00 Nlocal: 4060 ave 4080 max 4040 min Histogram: 2 0 0 0 0 0 0 0 0 2 Loading @@ -83,4 +83,4 @@ Total # of neighbors = 7253988 Ave neighs/atom = 446.674 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:37 Total wall time: 0:01:38
