Loading examples/python/in.pair_python_hybrid +2 −2 Original line number Diff line number Diff line Loading @@ -31,7 +31,7 @@ clear read_restart hybrid.restart pair_style hybrid lj/cut 2.5 python 2.5 pair_coeff * * python potentials.LAMMPSLJCutPotential lj NULL pair_coeff * * python potentials.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 fix 1 all nve Loading @@ -47,7 +47,7 @@ atom_style atomic read_data hybrid.data pair_style hybrid lj/cut 2.5 python 2.5 pair_coeff * * python potentials.LAMMPSLJCutPotential lj NULL pair_coeff * * python potentials.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 neighbor 0.3 bin Loading examples/python/in.pair_python_melt +2 −2 Original line number Diff line number Diff line Loading @@ -30,7 +30,7 @@ clear read_restart melt.restart pair_style python 2.5 pair_coeff * * potentials.LAMMPSLJCutPotential lj pair_coeff * * potentials.LJCutMelt lj fix 1 all nve Loading @@ -45,7 +45,7 @@ atom_style atomic read_data melt.data pair_style python 2.5 pair_coeff * * potentials.LAMMPSLJCutPotential lj pair_coeff * * potentials.LJCutMelt lj neighbor 0.3 bin neigh_modify every 20 delay 0 check no Loading examples/python/log.4May17.pair_python_hybrid.g++.1 +31 −31 Original line number Diff line number Diff line Loading @@ -19,7 +19,7 @@ mass * 1.0 velocity all create 3.0 87287 pair_style hybrid lj/cut 2.5 python 2.5 pair_coeff * * python lj-melt-potential.py lj NULL pair_coeff * * python potentials.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 neighbor 0.3 bin Loading Loading @@ -59,20 +59,20 @@ Step Temp E_pair E_mol TotEng Press 150 1.6324555 -4.7286791 0 -2.280608 5.9589514 200 1.6630725 -4.7750988 0 -2.2811136 5.7364886 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 Loop time of 41.3888 on 1 procs for 250 steps with 4000 atoms Loop time of 43.2436 on 1 procs for 250 steps with 4000 atoms Performance: 2609.399 tau/day, 6.040 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 2497.477 tau/day, 5.781 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.135 | 41.135 | 41.135 | 0.0 | 99.39 Neigh | 0.17089 | 0.17089 | 0.17089 | 0.0 | 0.41 Comm | 0.032175 | 0.032175 | 0.032175 | 0.0 | 0.08 Output | 0.000513 | 0.000513 | 0.000513 | 0.0 | 0.00 Modify | 0.046448 | 0.046448 | 0.046448 | 0.0 | 0.11 Other | | 0.003913 | | | 0.01 Pair | 42.933 | 42.933 | 42.933 | 0.0 | 99.28 Neigh | 0.24816 | 0.24816 | 0.24816 | 0.0 | 0.57 Comm | 0.027748 | 0.027748 | 0.027748 | 0.0 | 0.06 Output | 0.000519 | 0.000519 | 0.000519 | 0.0 | 0.00 Modify | 0.028028 | 0.028028 | 0.028028 | 0.0 | 0.06 Other | | 0.005912 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -99,7 +99,7 @@ read_restart hybrid.restart 4000 atoms pair_style hybrid lj/cut 2.5 python 2.5 pair_coeff * * python lj-melt-potential.py lj NULL pair_coeff * * python potentials.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 fix 1 all nve Loading Loading @@ -136,20 +136,20 @@ Step Temp E_pair E_mol TotEng Press 400 1.6540555 -4.7622999 0 -2.281837 5.8200413 450 1.6264734 -4.7200865 0 -2.2809863 5.9546991 500 1.6366891 -4.7350979 0 -2.2806781 5.9369284 Loop time of 41.5677 on 1 procs for 250 steps with 4000 atoms Loop time of 46.2882 on 1 procs for 250 steps with 4000 atoms Performance: 2598.172 tau/day, 6.014 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 2333.206 tau/day, 5.401 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.124 | 41.124 | 41.124 | 0.0 | 98.93 Neigh | 0.35605 | 0.35605 | 0.35605 | 0.0 | 0.86 Comm | 0.034799 | 0.034799 | 0.034799 | 0.0 | 0.08 Output | 0.000473 | 0.000473 | 0.000473 | 0.0 | 0.00 Modify | 0.046841 | 0.046841 | 0.046841 | 0.0 | 0.11 Other | | 0.005854 | | | 0.01 Pair | 45.662 | 45.662 | 45.662 | 0.0 | 98.65 Neigh | 0.55234 | 0.55234 | 0.55234 | 0.0 | 1.19 Comm | 0.035614 | 0.035614 | 0.035614 | 0.0 | 0.08 Output | 0.000544 | 0.000544 | 0.000544 | 0.0 | 0.00 Modify | 0.029269 | 0.029269 | 0.029269 | 0.0 | 0.06 Other | | 0.008735 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading Loading @@ -179,7 +179,7 @@ read_data hybrid.data 4000 velocities pair_style hybrid lj/cut 2.5 python 2.5 pair_coeff * * python lj-melt-potential.py lj NULL pair_coeff * * python potentials.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 neighbor 0.3 bin Loading Loading @@ -219,20 +219,20 @@ Step Temp E_pair E_mol TotEng Press 150 1.6537193 -4.7627023 0 -2.2827434 5.8177704 200 1.6258731 -4.7205017 0 -2.2823017 5.952511 250 1.6370862 -4.7373176 0 -2.2823022 5.925807 Loop time of 41.7098 on 1 procs for 250 steps with 4000 atoms Loop time of 46.4094 on 1 procs for 250 steps with 4000 atoms Performance: 2589.318 tau/day, 5.994 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 2327.115 tau/day, 5.387 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.458 | 41.458 | 41.458 | 0.0 | 99.40 Neigh | 0.16992 | 0.16992 | 0.16992 | 0.0 | 0.41 Comm | 0.031355 | 0.031355 | 0.031355 | 0.0 | 0.08 Output | 0.000537 | 0.000537 | 0.000537 | 0.0 | 0.00 Modify | 0.046569 | 0.046569 | 0.046569 | 0.0 | 0.11 Other | | 0.003735 | | | 0.01 Pair | 46.066 | 46.066 | 46.066 | 0.0 | 99.26 Neigh | 0.27099 | 0.27099 | 0.27099 | 0.0 | 0.58 Comm | 0.033778 | 0.033778 | 0.033778 | 0.0 | 0.07 Output | 0.000507 | 0.000507 | 0.000507 | 0.0 | 0.00 Modify | 0.030938 | 0.030938 | 0.030938 | 0.0 | 0.07 Other | | 0.006695 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -247,4 +247,4 @@ Neighbor list builds = 12 Dangerous builds not checked shell rm hybrid.data hybrid.restart Total wall time: 0:02:07 Total wall time: 0:02:20 examples/python/log.4May17.pair_python_hybrid.g++.4 +72 −72 Original line number Diff line number Diff line Loading @@ -11,7 +11,7 @@ Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 region box block 0 10 0 10 0 10 create_box 2 box Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 1 by 2 MPI processor grid 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 4000 atoms mass * 1.0 Loading @@ -19,7 +19,7 @@ mass * 1.0 velocity all create 3.0 87287 pair_style hybrid lj/cut 2.5 python 2.5 pair_coeff * * python lj-melt-potential.py lj NULL pair_coeff * * python potentials.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 neighbor 0.3 bin Loading Loading @@ -51,35 +51,35 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 4.044 | 4.044 | 4.044 Mbytes Per MPI rank memory allocation (min/avg/max) = 3.953 | 3.953 | 3.953 Mbytes Step Temp E_pair E_mol TotEng Press 0 3 -6.7733681 0 -2.2744931 -3.7033504 50 1.6758903 -4.7955425 0 -2.2823355 5.670064 100 1.6458363 -4.7492704 0 -2.2811332 5.8691042 150 1.6324555 -4.7286791 0 -2.280608 5.9589514 200 1.6630725 -4.7750988 0 -2.2811136 5.7364886 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 Loop time of 33.3499 on 2 procs for 250 steps with 4000 atoms 50 1.6754119 -4.7947589 0 -2.2822693 5.6615925 100 1.6503357 -4.756014 0 -2.2811293 5.8050524 150 1.6596605 -4.7699432 0 -2.2810749 5.7830138 200 1.6371874 -4.7365462 0 -2.2813789 5.9246674 250 1.6323462 -4.7292021 0 -2.2812949 5.9762238 Loop time of 11.1422 on 4 procs for 250 steps with 4000 atoms Performance: 3238.386 tau/day, 7.496 timesteps/s 31.8% CPU use with 2 MPI tasks x 1 OpenMP threads Performance: 9692.888 tau/day, 22.437 timesteps/s 35.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.739 | 32.45 | 33.16 | 12.5 | 97.30 Neigh | 0.12882 | 0.1292 | 0.12959 | 0.1 | 0.39 Comm | 0.04094 | 0.75173 | 1.4625 | 82.0 | 2.25 Output | 0.000352 | 0.0004115 | 0.000471 | 0.0 | 0.00 Modify | 0.014923 | 0.01509 | 0.015257 | 0.1 | 0.05 Other | | 0.003902 | | | 0.01 Nlocal: 2000 ave 2006 max 1994 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3942 ave 3967 max 3917 min Histogram: 1 0 0 0 0 0 0 0 0 1 Pair | 10.448 | 10.772 | 10.937 | 5.9 | 96.67 Neigh | 0.062061 | 0.062949 | 0.06439 | 0.4 | 0.56 Comm | 0.12929 | 0.29444 | 0.61802 | 35.8 | 2.64 Output | 0.000301 | 0.000684 | 0.001824 | 0.0 | 0.01 Modify | 0.009803 | 0.0098622 | 0.010014 | 0.1 | 0.09 Other | | 0.002618 | | | 0.02 Nlocal: 1000 ave 1010 max 982 min Histogram: 1 0 0 0 0 0 1 0 0 2 Nghost: 2703.75 ave 2713 max 2689 min Histogram: 1 0 0 0 0 0 0 2 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Loading @@ -95,11 +95,11 @@ OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) read_restart hybrid.restart orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 1 by 2 MPI processor grid 1 by 2 by 2 MPI processor grid 4000 atoms pair_style hybrid lj/cut 2.5 python 2.5 pair_coeff * * python lj-melt-potential.py lj NULL pair_coeff * * python potentials.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 fix 1 all nve Loading Loading @@ -128,35 +128,35 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.747 | 3.747 | 3.747 Mbytes Per MPI rank memory allocation (min/avg/max) = 3.612 | 3.612 | 3.612 Mbytes Step Temp E_pair E_mol TotEng Press 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 300 1.645592 -4.7496711 0 -2.2819002 5.8734193 350 1.6514972 -4.7580756 0 -2.2814491 5.810167 400 1.6540555 -4.7622999 0 -2.281837 5.8200413 450 1.6264734 -4.7200865 0 -2.2809863 5.9546991 500 1.6366891 -4.7350979 0 -2.2806781 5.9369284 Loop time of 33.4436 on 2 procs for 250 steps with 4000 atoms 250 1.6323462 -4.7292062 0 -2.2812991 5.9762168 300 1.6451788 -4.7488091 0 -2.2816578 5.8375485 350 1.6171909 -4.7064928 0 -2.2813129 6.0094235 400 1.6388136 -4.7387093 0 -2.2811035 5.9331084 450 1.6431295 -4.7452215 0 -2.2811435 5.8929898 500 1.643316 -4.7454222 0 -2.2810644 5.8454817 Loop time of 11.287 on 4 procs for 250 steps with 4000 atoms Performance: 3229.315 tau/day, 7.475 timesteps/s 31.8% CPU use with 2 MPI tasks x 1 OpenMP threads Performance: 9568.520 tau/day, 22.149 timesteps/s 34.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.79 | 32.446 | 33.101 | 11.5 | 97.02 Neigh | 0.26891 | 0.26902 | 0.26912 | 0.0 | 0.80 Comm | 0.051997 | 0.70764 | 1.3633 | 77.9 | 2.12 Output | 0.000332 | 0.000396 | 0.00046 | 0.0 | 0.00 Modify | 0.01539 | 0.015553 | 0.015717 | 0.1 | 0.05 Other | | 0.005483 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 3912 ave 3920 max 3904 min Histogram: 1 0 0 0 0 0 0 0 0 1 Pair | 10.274 | 10.76 | 11.02 | 8.8 | 95.33 Neigh | 0.12639 | 0.1291 | 0.13056 | 0.5 | 1.14 Comm | 0.12094 | 0.38226 | 0.87078 | 46.7 | 3.39 Output | 0.000297 | 0.0006965 | 0.001867 | 0.0 | 0.01 Modify | 0.010445 | 0.010638 | 0.011054 | 0.2 | 0.09 Other | | 0.003901 | | | 0.03 Nlocal: 1000 ave 1012 max 983 min Histogram: 1 0 0 0 0 0 2 0 0 1 Nghost: 2699 ave 2706 max 2693 min Histogram: 1 1 0 0 0 0 1 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Loading @@ -172,14 +172,14 @@ atom_style atomic read_data hybrid.data orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 1 by 2 MPI processor grid 1 by 2 by 2 MPI processor grid reading atoms ... 4000 atoms reading velocities ... 4000 velocities pair_style hybrid lj/cut 2.5 python 2.5 pair_coeff * * python lj-melt-potential.py lj NULL pair_coeff * * python potentials.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 neighbor 0.3 bin Loading Loading @@ -211,35 +211,35 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.247 | 3.247 | 3.247 Mbytes Per MPI rank memory allocation (min/avg/max) = 3.112 | 3.112 | 3.112 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.6275257 -4.7224992 0 -2.281821 5.9567365 50 1.6454666 -4.7497515 0 -2.2821686 5.8729175 100 1.6512008 -4.7582693 0 -2.2820874 5.8090548 150 1.6537193 -4.7627023 0 -2.2827434 5.8177704 200 1.6258731 -4.7205017 0 -2.2823017 5.952511 250 1.6370862 -4.7373176 0 -2.2823022 5.925807 Loop time of 33.0043 on 2 procs for 250 steps with 4000 atoms 0 1.6323462 -4.7292062 0 -2.2812991 5.9762168 50 1.6450626 -4.7488948 0 -2.2819177 5.8370409 100 1.6169004 -4.7066969 0 -2.2819526 6.0082546 150 1.6384234 -4.7389689 0 -2.2819482 5.9315273 200 1.6428814 -4.7460743 0 -2.2823683 5.8888228 250 1.6432631 -4.7466603 0 -2.2823818 5.8398819 Loop time of 11.1573 on 4 procs for 250 steps with 4000 atoms Performance: 3272.302 tau/day, 7.575 timesteps/s 31.8% CPU use with 2 MPI tasks x 1 OpenMP threads Performance: 9679.760 tau/day, 22.407 timesteps/s 35.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.676 | 32.248 | 32.819 | 10.1 | 97.71 Neigh | 0.12725 | 0.12751 | 0.12778 | 0.1 | 0.39 Comm | 0.038764 | 0.60973 | 1.1807 | 73.1 | 1.85 Output | 0.000359 | 0.000424 | 0.000489 | 0.0 | 0.00 Modify | 0.015441 | 0.01555 | 0.01566 | 0.1 | 0.05 Other | | 0.003519 | | | 0.01 Nlocal: 2000 ave 2004 max 1996 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3923.5 ave 3927 max 3920 min Histogram: 1 0 0 0 0 0 0 0 0 1 Pair | 10.166 | 10.713 | 10.932 | 9.7 | 96.01 Neigh | 0.060687 | 0.062175 | 0.063163 | 0.4 | 0.56 Comm | 0.14931 | 0.36938 | 0.91686 | 52.5 | 3.31 Output | 0.00036 | 0.00058175 | 0.001228 | 0.0 | 0.01 Modify | 0.009918 | 0.010237 | 0.010388 | 0.2 | 0.09 Other | | 0.002356 | | | 0.02 Nlocal: 1000 ave 1013 max 989 min Histogram: 1 0 0 1 0 1 0 0 0 1 Nghost: 2695.5 ave 2706 max 2682 min Histogram: 1 0 0 0 0 0 2 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Loading @@ -247,4 +247,4 @@ Neighbor list builds = 12 Dangerous builds not checked shell rm hybrid.data hybrid.restart Total wall time: 0:01:42 Total wall time: 0:00:35 examples/python/log.4May17.pair_python_melt.g++.1 +31 −31 Original line number Diff line number Diff line Loading @@ -19,7 +19,7 @@ mass * 1.0 velocity all create 3.0 87287 pair_style python 2.5 pair_coeff * * lj-melt-potential.py lj pair_coeff * * potentials.LJCutMelt lj neighbor 0.3 bin neigh_modify every 20 delay 0 check no Loading Loading @@ -48,20 +48,20 @@ Step Temp E_pair E_mol TotEng Press 150 1.6324555 -4.7286791 0 -2.280608 5.9589514 200 1.6630725 -4.7750988 0 -2.2811136 5.7364886 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 Loop time of 62.2396 on 1 procs for 250 steps with 4000 atoms Loop time of 24.2466 on 1 procs for 250 steps with 4000 atoms Performance: 1735.231 tau/day, 4.017 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 4454.233 tau/day, 10.311 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.865 | 61.865 | 61.865 | 0.0 | 99.40 Neigh | 0.24651 | 0.24651 | 0.24651 | 0.0 | 0.40 Comm | 0.049505 | 0.049505 | 0.049505 | 0.0 | 0.08 Output | 0.000738 | 0.000738 | 0.000738 | 0.0 | 0.00 Modify | 0.071444 | 0.071444 | 0.071444 | 0.0 | 0.11 Other | | 0.005964 | | | 0.01 Pair | 24.079 | 24.079 | 24.079 | 0.0 | 99.31 Neigh | 0.13174 | 0.13174 | 0.13174 | 0.0 | 0.54 Comm | 0.016789 | 0.016789 | 0.016789 | 0.0 | 0.07 Output | 0.000271 | 0.000271 | 0.000271 | 0.0 | 0.00 Modify | 0.015073 | 0.015073 | 0.015073 | 0.0 | 0.06 Other | | 0.003428 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -88,7 +88,7 @@ read_restart melt.restart 4000 atoms pair_style python 2.5 pair_coeff * * lj-melt-potential.py lj pair_coeff * * potentials.LJCutMelt lj fix 1 all nve Loading @@ -114,20 +114,20 @@ Step Temp E_pair E_mol TotEng Press 400 1.6540555 -4.7622999 0 -2.281837 5.8200413 450 1.6264734 -4.7200865 0 -2.2809863 5.9546991 500 1.6366891 -4.7350979 0 -2.2806781 5.9369284 Loop time of 62.6472 on 1 procs for 250 steps with 4000 atoms Loop time of 24.3239 on 1 procs for 250 steps with 4000 atoms Performance: 1723.939 tau/day, 3.991 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 4440.069 tau/day, 10.278 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.994 | 61.994 | 61.994 | 0.0 | 98.96 Neigh | 0.519 | 0.519 | 0.519 | 0.0 | 0.83 Comm | 0.052574 | 0.052574 | 0.052574 | 0.0 | 0.08 Output | 0.000804 | 0.000804 | 0.000804 | 0.0 | 0.00 Modify | 0.071878 | 0.071878 | 0.071878 | 0.0 | 0.11 Other | | 0.009016 | | | 0.01 Pair | 24.017 | 24.017 | 24.017 | 0.0 | 98.74 Neigh | 0.26927 | 0.26927 | 0.26927 | 0.0 | 1.11 Comm | 0.018113 | 0.018113 | 0.018113 | 0.0 | 0.07 Output | 0.000254 | 0.000254 | 0.000254 | 0.0 | 0.00 Modify | 0.015259 | 0.015259 | 0.015259 | 0.0 | 0.06 Other | | 0.004524 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading Loading @@ -157,7 +157,7 @@ read_data melt.data 4000 velocities pair_style python 2.5 pair_coeff * * lj-melt-potential.py lj pair_coeff * * potentials.LJCutMelt lj neighbor 0.3 bin neigh_modify every 20 delay 0 check no Loading Loading @@ -186,20 +186,20 @@ Step Temp E_pair E_mol TotEng Press 150 1.6537193 -4.7627023 0 -2.2827434 5.8177704 200 1.6258731 -4.7205017 0 -2.2823017 5.952511 250 1.6370862 -4.7373176 0 -2.2823022 5.925807 Loop time of 62.6778 on 1 procs for 250 steps with 4000 atoms Loop time of 22.9051 on 1 procs for 250 steps with 4000 atoms Performance: 1723.098 tau/day, 3.989 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 4715.116 tau/day, 10.915 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.298 | 62.298 | 62.298 | 0.0 | 99.39 Neigh | 0.25251 | 0.25251 | 0.25251 | 0.0 | 0.40 Comm | 0.04911 | 0.04911 | 0.04911 | 0.0 | 0.08 Output | 0.000797 | 0.000797 | 0.000797 | 0.0 | 0.00 Modify | 0.071729 | 0.071729 | 0.071729 | 0.0 | 0.11 Other | | 0.005419 | | | 0.01 Pair | 22.752 | 22.752 | 22.752 | 0.0 | 99.33 Neigh | 0.12254 | 0.12254 | 0.12254 | 0.0 | 0.53 Comm | 0.013385 | 0.013385 | 0.013385 | 0.0 | 0.06 Output | 0.000254 | 0.000254 | 0.000254 | 0.0 | 0.00 Modify | 0.014159 | 0.014159 | 0.014159 | 0.0 | 0.06 Other | | 0.002851 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -214,4 +214,4 @@ Neighbor list builds = 12 Dangerous builds not checked shell rm melt.data melt.restart Total wall time: 0:03:12 Total wall time: 0:01:13 Loading
examples/python/in.pair_python_hybrid +2 −2 Original line number Diff line number Diff line Loading @@ -31,7 +31,7 @@ clear read_restart hybrid.restart pair_style hybrid lj/cut 2.5 python 2.5 pair_coeff * * python potentials.LAMMPSLJCutPotential lj NULL pair_coeff * * python potentials.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 fix 1 all nve Loading @@ -47,7 +47,7 @@ atom_style atomic read_data hybrid.data pair_style hybrid lj/cut 2.5 python 2.5 pair_coeff * * python potentials.LAMMPSLJCutPotential lj NULL pair_coeff * * python potentials.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 neighbor 0.3 bin Loading
examples/python/in.pair_python_melt +2 −2 Original line number Diff line number Diff line Loading @@ -30,7 +30,7 @@ clear read_restart melt.restart pair_style python 2.5 pair_coeff * * potentials.LAMMPSLJCutPotential lj pair_coeff * * potentials.LJCutMelt lj fix 1 all nve Loading @@ -45,7 +45,7 @@ atom_style atomic read_data melt.data pair_style python 2.5 pair_coeff * * potentials.LAMMPSLJCutPotential lj pair_coeff * * potentials.LJCutMelt lj neighbor 0.3 bin neigh_modify every 20 delay 0 check no Loading
examples/python/log.4May17.pair_python_hybrid.g++.1 +31 −31 Original line number Diff line number Diff line Loading @@ -19,7 +19,7 @@ mass * 1.0 velocity all create 3.0 87287 pair_style hybrid lj/cut 2.5 python 2.5 pair_coeff * * python lj-melt-potential.py lj NULL pair_coeff * * python potentials.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 neighbor 0.3 bin Loading Loading @@ -59,20 +59,20 @@ Step Temp E_pair E_mol TotEng Press 150 1.6324555 -4.7286791 0 -2.280608 5.9589514 200 1.6630725 -4.7750988 0 -2.2811136 5.7364886 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 Loop time of 41.3888 on 1 procs for 250 steps with 4000 atoms Loop time of 43.2436 on 1 procs for 250 steps with 4000 atoms Performance: 2609.399 tau/day, 6.040 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 2497.477 tau/day, 5.781 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.135 | 41.135 | 41.135 | 0.0 | 99.39 Neigh | 0.17089 | 0.17089 | 0.17089 | 0.0 | 0.41 Comm | 0.032175 | 0.032175 | 0.032175 | 0.0 | 0.08 Output | 0.000513 | 0.000513 | 0.000513 | 0.0 | 0.00 Modify | 0.046448 | 0.046448 | 0.046448 | 0.0 | 0.11 Other | | 0.003913 | | | 0.01 Pair | 42.933 | 42.933 | 42.933 | 0.0 | 99.28 Neigh | 0.24816 | 0.24816 | 0.24816 | 0.0 | 0.57 Comm | 0.027748 | 0.027748 | 0.027748 | 0.0 | 0.06 Output | 0.000519 | 0.000519 | 0.000519 | 0.0 | 0.00 Modify | 0.028028 | 0.028028 | 0.028028 | 0.0 | 0.06 Other | | 0.005912 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -99,7 +99,7 @@ read_restart hybrid.restart 4000 atoms pair_style hybrid lj/cut 2.5 python 2.5 pair_coeff * * python lj-melt-potential.py lj NULL pair_coeff * * python potentials.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 fix 1 all nve Loading Loading @@ -136,20 +136,20 @@ Step Temp E_pair E_mol TotEng Press 400 1.6540555 -4.7622999 0 -2.281837 5.8200413 450 1.6264734 -4.7200865 0 -2.2809863 5.9546991 500 1.6366891 -4.7350979 0 -2.2806781 5.9369284 Loop time of 41.5677 on 1 procs for 250 steps with 4000 atoms Loop time of 46.2882 on 1 procs for 250 steps with 4000 atoms Performance: 2598.172 tau/day, 6.014 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 2333.206 tau/day, 5.401 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.124 | 41.124 | 41.124 | 0.0 | 98.93 Neigh | 0.35605 | 0.35605 | 0.35605 | 0.0 | 0.86 Comm | 0.034799 | 0.034799 | 0.034799 | 0.0 | 0.08 Output | 0.000473 | 0.000473 | 0.000473 | 0.0 | 0.00 Modify | 0.046841 | 0.046841 | 0.046841 | 0.0 | 0.11 Other | | 0.005854 | | | 0.01 Pair | 45.662 | 45.662 | 45.662 | 0.0 | 98.65 Neigh | 0.55234 | 0.55234 | 0.55234 | 0.0 | 1.19 Comm | 0.035614 | 0.035614 | 0.035614 | 0.0 | 0.08 Output | 0.000544 | 0.000544 | 0.000544 | 0.0 | 0.00 Modify | 0.029269 | 0.029269 | 0.029269 | 0.0 | 0.06 Other | | 0.008735 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading Loading @@ -179,7 +179,7 @@ read_data hybrid.data 4000 velocities pair_style hybrid lj/cut 2.5 python 2.5 pair_coeff * * python lj-melt-potential.py lj NULL pair_coeff * * python potentials.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 neighbor 0.3 bin Loading Loading @@ -219,20 +219,20 @@ Step Temp E_pair E_mol TotEng Press 150 1.6537193 -4.7627023 0 -2.2827434 5.8177704 200 1.6258731 -4.7205017 0 -2.2823017 5.952511 250 1.6370862 -4.7373176 0 -2.2823022 5.925807 Loop time of 41.7098 on 1 procs for 250 steps with 4000 atoms Loop time of 46.4094 on 1 procs for 250 steps with 4000 atoms Performance: 2589.318 tau/day, 5.994 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 2327.115 tau/day, 5.387 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.458 | 41.458 | 41.458 | 0.0 | 99.40 Neigh | 0.16992 | 0.16992 | 0.16992 | 0.0 | 0.41 Comm | 0.031355 | 0.031355 | 0.031355 | 0.0 | 0.08 Output | 0.000537 | 0.000537 | 0.000537 | 0.0 | 0.00 Modify | 0.046569 | 0.046569 | 0.046569 | 0.0 | 0.11 Other | | 0.003735 | | | 0.01 Pair | 46.066 | 46.066 | 46.066 | 0.0 | 99.26 Neigh | 0.27099 | 0.27099 | 0.27099 | 0.0 | 0.58 Comm | 0.033778 | 0.033778 | 0.033778 | 0.0 | 0.07 Output | 0.000507 | 0.000507 | 0.000507 | 0.0 | 0.00 Modify | 0.030938 | 0.030938 | 0.030938 | 0.0 | 0.07 Other | | 0.006695 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -247,4 +247,4 @@ Neighbor list builds = 12 Dangerous builds not checked shell rm hybrid.data hybrid.restart Total wall time: 0:02:07 Total wall time: 0:02:20
examples/python/log.4May17.pair_python_hybrid.g++.4 +72 −72 Original line number Diff line number Diff line Loading @@ -11,7 +11,7 @@ Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 region box block 0 10 0 10 0 10 create_box 2 box Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 1 by 2 MPI processor grid 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 4000 atoms mass * 1.0 Loading @@ -19,7 +19,7 @@ mass * 1.0 velocity all create 3.0 87287 pair_style hybrid lj/cut 2.5 python 2.5 pair_coeff * * python lj-melt-potential.py lj NULL pair_coeff * * python potentials.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 neighbor 0.3 bin Loading Loading @@ -51,35 +51,35 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 4.044 | 4.044 | 4.044 Mbytes Per MPI rank memory allocation (min/avg/max) = 3.953 | 3.953 | 3.953 Mbytes Step Temp E_pair E_mol TotEng Press 0 3 -6.7733681 0 -2.2744931 -3.7033504 50 1.6758903 -4.7955425 0 -2.2823355 5.670064 100 1.6458363 -4.7492704 0 -2.2811332 5.8691042 150 1.6324555 -4.7286791 0 -2.280608 5.9589514 200 1.6630725 -4.7750988 0 -2.2811136 5.7364886 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 Loop time of 33.3499 on 2 procs for 250 steps with 4000 atoms 50 1.6754119 -4.7947589 0 -2.2822693 5.6615925 100 1.6503357 -4.756014 0 -2.2811293 5.8050524 150 1.6596605 -4.7699432 0 -2.2810749 5.7830138 200 1.6371874 -4.7365462 0 -2.2813789 5.9246674 250 1.6323462 -4.7292021 0 -2.2812949 5.9762238 Loop time of 11.1422 on 4 procs for 250 steps with 4000 atoms Performance: 3238.386 tau/day, 7.496 timesteps/s 31.8% CPU use with 2 MPI tasks x 1 OpenMP threads Performance: 9692.888 tau/day, 22.437 timesteps/s 35.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.739 | 32.45 | 33.16 | 12.5 | 97.30 Neigh | 0.12882 | 0.1292 | 0.12959 | 0.1 | 0.39 Comm | 0.04094 | 0.75173 | 1.4625 | 82.0 | 2.25 Output | 0.000352 | 0.0004115 | 0.000471 | 0.0 | 0.00 Modify | 0.014923 | 0.01509 | 0.015257 | 0.1 | 0.05 Other | | 0.003902 | | | 0.01 Nlocal: 2000 ave 2006 max 1994 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3942 ave 3967 max 3917 min Histogram: 1 0 0 0 0 0 0 0 0 1 Pair | 10.448 | 10.772 | 10.937 | 5.9 | 96.67 Neigh | 0.062061 | 0.062949 | 0.06439 | 0.4 | 0.56 Comm | 0.12929 | 0.29444 | 0.61802 | 35.8 | 2.64 Output | 0.000301 | 0.000684 | 0.001824 | 0.0 | 0.01 Modify | 0.009803 | 0.0098622 | 0.010014 | 0.1 | 0.09 Other | | 0.002618 | | | 0.02 Nlocal: 1000 ave 1010 max 982 min Histogram: 1 0 0 0 0 0 1 0 0 2 Nghost: 2703.75 ave 2713 max 2689 min Histogram: 1 0 0 0 0 0 0 2 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Loading @@ -95,11 +95,11 @@ OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) read_restart hybrid.restart orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 1 by 2 MPI processor grid 1 by 2 by 2 MPI processor grid 4000 atoms pair_style hybrid lj/cut 2.5 python 2.5 pair_coeff * * python lj-melt-potential.py lj NULL pair_coeff * * python potentials.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 fix 1 all nve Loading Loading @@ -128,35 +128,35 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.747 | 3.747 | 3.747 Mbytes Per MPI rank memory allocation (min/avg/max) = 3.612 | 3.612 | 3.612 Mbytes Step Temp E_pair E_mol TotEng Press 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 300 1.645592 -4.7496711 0 -2.2819002 5.8734193 350 1.6514972 -4.7580756 0 -2.2814491 5.810167 400 1.6540555 -4.7622999 0 -2.281837 5.8200413 450 1.6264734 -4.7200865 0 -2.2809863 5.9546991 500 1.6366891 -4.7350979 0 -2.2806781 5.9369284 Loop time of 33.4436 on 2 procs for 250 steps with 4000 atoms 250 1.6323462 -4.7292062 0 -2.2812991 5.9762168 300 1.6451788 -4.7488091 0 -2.2816578 5.8375485 350 1.6171909 -4.7064928 0 -2.2813129 6.0094235 400 1.6388136 -4.7387093 0 -2.2811035 5.9331084 450 1.6431295 -4.7452215 0 -2.2811435 5.8929898 500 1.643316 -4.7454222 0 -2.2810644 5.8454817 Loop time of 11.287 on 4 procs for 250 steps with 4000 atoms Performance: 3229.315 tau/day, 7.475 timesteps/s 31.8% CPU use with 2 MPI tasks x 1 OpenMP threads Performance: 9568.520 tau/day, 22.149 timesteps/s 34.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.79 | 32.446 | 33.101 | 11.5 | 97.02 Neigh | 0.26891 | 0.26902 | 0.26912 | 0.0 | 0.80 Comm | 0.051997 | 0.70764 | 1.3633 | 77.9 | 2.12 Output | 0.000332 | 0.000396 | 0.00046 | 0.0 | 0.00 Modify | 0.01539 | 0.015553 | 0.015717 | 0.1 | 0.05 Other | | 0.005483 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 3912 ave 3920 max 3904 min Histogram: 1 0 0 0 0 0 0 0 0 1 Pair | 10.274 | 10.76 | 11.02 | 8.8 | 95.33 Neigh | 0.12639 | 0.1291 | 0.13056 | 0.5 | 1.14 Comm | 0.12094 | 0.38226 | 0.87078 | 46.7 | 3.39 Output | 0.000297 | 0.0006965 | 0.001867 | 0.0 | 0.01 Modify | 0.010445 | 0.010638 | 0.011054 | 0.2 | 0.09 Other | | 0.003901 | | | 0.03 Nlocal: 1000 ave 1012 max 983 min Histogram: 1 0 0 0 0 0 2 0 0 1 Nghost: 2699 ave 2706 max 2693 min Histogram: 1 1 0 0 0 0 1 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Loading @@ -172,14 +172,14 @@ atom_style atomic read_data hybrid.data orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 1 by 2 MPI processor grid 1 by 2 by 2 MPI processor grid reading atoms ... 4000 atoms reading velocities ... 4000 velocities pair_style hybrid lj/cut 2.5 python 2.5 pair_coeff * * python lj-melt-potential.py lj NULL pair_coeff * * python potentials.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 neighbor 0.3 bin Loading Loading @@ -211,35 +211,35 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.247 | 3.247 | 3.247 Mbytes Per MPI rank memory allocation (min/avg/max) = 3.112 | 3.112 | 3.112 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.6275257 -4.7224992 0 -2.281821 5.9567365 50 1.6454666 -4.7497515 0 -2.2821686 5.8729175 100 1.6512008 -4.7582693 0 -2.2820874 5.8090548 150 1.6537193 -4.7627023 0 -2.2827434 5.8177704 200 1.6258731 -4.7205017 0 -2.2823017 5.952511 250 1.6370862 -4.7373176 0 -2.2823022 5.925807 Loop time of 33.0043 on 2 procs for 250 steps with 4000 atoms 0 1.6323462 -4.7292062 0 -2.2812991 5.9762168 50 1.6450626 -4.7488948 0 -2.2819177 5.8370409 100 1.6169004 -4.7066969 0 -2.2819526 6.0082546 150 1.6384234 -4.7389689 0 -2.2819482 5.9315273 200 1.6428814 -4.7460743 0 -2.2823683 5.8888228 250 1.6432631 -4.7466603 0 -2.2823818 5.8398819 Loop time of 11.1573 on 4 procs for 250 steps with 4000 atoms Performance: 3272.302 tau/day, 7.575 timesteps/s 31.8% CPU use with 2 MPI tasks x 1 OpenMP threads Performance: 9679.760 tau/day, 22.407 timesteps/s 35.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.676 | 32.248 | 32.819 | 10.1 | 97.71 Neigh | 0.12725 | 0.12751 | 0.12778 | 0.1 | 0.39 Comm | 0.038764 | 0.60973 | 1.1807 | 73.1 | 1.85 Output | 0.000359 | 0.000424 | 0.000489 | 0.0 | 0.00 Modify | 0.015441 | 0.01555 | 0.01566 | 0.1 | 0.05 Other | | 0.003519 | | | 0.01 Nlocal: 2000 ave 2004 max 1996 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3923.5 ave 3927 max 3920 min Histogram: 1 0 0 0 0 0 0 0 0 1 Pair | 10.166 | 10.713 | 10.932 | 9.7 | 96.01 Neigh | 0.060687 | 0.062175 | 0.063163 | 0.4 | 0.56 Comm | 0.14931 | 0.36938 | 0.91686 | 52.5 | 3.31 Output | 0.00036 | 0.00058175 | 0.001228 | 0.0 | 0.01 Modify | 0.009918 | 0.010237 | 0.010388 | 0.2 | 0.09 Other | | 0.002356 | | | 0.02 Nlocal: 1000 ave 1013 max 989 min Histogram: 1 0 0 1 0 1 0 0 0 1 Nghost: 2695.5 ave 2706 max 2682 min Histogram: 1 0 0 0 0 0 2 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 0 Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Loading @@ -247,4 +247,4 @@ Neighbor list builds = 12 Dangerous builds not checked shell rm hybrid.data hybrid.restart Total wall time: 0:01:42 Total wall time: 0:00:35
examples/python/log.4May17.pair_python_melt.g++.1 +31 −31 Original line number Diff line number Diff line Loading @@ -19,7 +19,7 @@ mass * 1.0 velocity all create 3.0 87287 pair_style python 2.5 pair_coeff * * lj-melt-potential.py lj pair_coeff * * potentials.LJCutMelt lj neighbor 0.3 bin neigh_modify every 20 delay 0 check no Loading Loading @@ -48,20 +48,20 @@ Step Temp E_pair E_mol TotEng Press 150 1.6324555 -4.7286791 0 -2.280608 5.9589514 200 1.6630725 -4.7750988 0 -2.2811136 5.7364886 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 Loop time of 62.2396 on 1 procs for 250 steps with 4000 atoms Loop time of 24.2466 on 1 procs for 250 steps with 4000 atoms Performance: 1735.231 tau/day, 4.017 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 4454.233 tau/day, 10.311 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.865 | 61.865 | 61.865 | 0.0 | 99.40 Neigh | 0.24651 | 0.24651 | 0.24651 | 0.0 | 0.40 Comm | 0.049505 | 0.049505 | 0.049505 | 0.0 | 0.08 Output | 0.000738 | 0.000738 | 0.000738 | 0.0 | 0.00 Modify | 0.071444 | 0.071444 | 0.071444 | 0.0 | 0.11 Other | | 0.005964 | | | 0.01 Pair | 24.079 | 24.079 | 24.079 | 0.0 | 99.31 Neigh | 0.13174 | 0.13174 | 0.13174 | 0.0 | 0.54 Comm | 0.016789 | 0.016789 | 0.016789 | 0.0 | 0.07 Output | 0.000271 | 0.000271 | 0.000271 | 0.0 | 0.00 Modify | 0.015073 | 0.015073 | 0.015073 | 0.0 | 0.06 Other | | 0.003428 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -88,7 +88,7 @@ read_restart melt.restart 4000 atoms pair_style python 2.5 pair_coeff * * lj-melt-potential.py lj pair_coeff * * potentials.LJCutMelt lj fix 1 all nve Loading @@ -114,20 +114,20 @@ Step Temp E_pair E_mol TotEng Press 400 1.6540555 -4.7622999 0 -2.281837 5.8200413 450 1.6264734 -4.7200865 0 -2.2809863 5.9546991 500 1.6366891 -4.7350979 0 -2.2806781 5.9369284 Loop time of 62.6472 on 1 procs for 250 steps with 4000 atoms Loop time of 24.3239 on 1 procs for 250 steps with 4000 atoms Performance: 1723.939 tau/day, 3.991 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 4440.069 tau/day, 10.278 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.994 | 61.994 | 61.994 | 0.0 | 98.96 Neigh | 0.519 | 0.519 | 0.519 | 0.0 | 0.83 Comm | 0.052574 | 0.052574 | 0.052574 | 0.0 | 0.08 Output | 0.000804 | 0.000804 | 0.000804 | 0.0 | 0.00 Modify | 0.071878 | 0.071878 | 0.071878 | 0.0 | 0.11 Other | | 0.009016 | | | 0.01 Pair | 24.017 | 24.017 | 24.017 | 0.0 | 98.74 Neigh | 0.26927 | 0.26927 | 0.26927 | 0.0 | 1.11 Comm | 0.018113 | 0.018113 | 0.018113 | 0.0 | 0.07 Output | 0.000254 | 0.000254 | 0.000254 | 0.0 | 0.00 Modify | 0.015259 | 0.015259 | 0.015259 | 0.0 | 0.06 Other | | 0.004524 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading Loading @@ -157,7 +157,7 @@ read_data melt.data 4000 velocities pair_style python 2.5 pair_coeff * * lj-melt-potential.py lj pair_coeff * * potentials.LJCutMelt lj neighbor 0.3 bin neigh_modify every 20 delay 0 check no Loading Loading @@ -186,20 +186,20 @@ Step Temp E_pair E_mol TotEng Press 150 1.6537193 -4.7627023 0 -2.2827434 5.8177704 200 1.6258731 -4.7205017 0 -2.2823017 5.952511 250 1.6370862 -4.7373176 0 -2.2823022 5.925807 Loop time of 62.6778 on 1 procs for 250 steps with 4000 atoms Loop time of 22.9051 on 1 procs for 250 steps with 4000 atoms Performance: 1723.098 tau/day, 3.989 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 4715.116 tau/day, 10.915 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.298 | 62.298 | 62.298 | 0.0 | 99.39 Neigh | 0.25251 | 0.25251 | 0.25251 | 0.0 | 0.40 Comm | 0.04911 | 0.04911 | 0.04911 | 0.0 | 0.08 Output | 0.000797 | 0.000797 | 0.000797 | 0.0 | 0.00 Modify | 0.071729 | 0.071729 | 0.071729 | 0.0 | 0.11 Other | | 0.005419 | | | 0.01 Pair | 22.752 | 22.752 | 22.752 | 0.0 | 99.33 Neigh | 0.12254 | 0.12254 | 0.12254 | 0.0 | 0.53 Comm | 0.013385 | 0.013385 | 0.013385 | 0.0 | 0.06 Output | 0.000254 | 0.000254 | 0.000254 | 0.0 | 0.00 Modify | 0.014159 | 0.014159 | 0.014159 | 0.0 | 0.06 Other | | 0.002851 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -214,4 +214,4 @@ Neighbor list builds = 12 Dangerous builds not checked shell rm melt.data melt.restart Total wall time: 0:03:12 Total wall time: 0:01:13
