LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.0499989 4.0499989 4.0499989 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499989 40.499989 40.499989) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499989 40.499989 40.499989) create_atoms CPU = 0.007 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66430.0698596988 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_315820974149_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.751 -13267.751 -13439.96 -13439.96 333.15 333.15 66430.07 66430.07 2768.9234 2768.9234 1000 -13066.075 -13066.075 -13242.562 -13242.562 341.42487 341.42487 68288.121 68288.121 94.537192 94.537192 Loop time of 207.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.417 ns/day, 57.622 hours/ns, 4.821 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.51 | 206.51 | 206.51 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15085 | 0.15085 | 0.15085 | 0.0 | 0.07 Output | 0.00026166 | 0.00026166 | 0.00026166 | 0.0 | 0.00 Modify | 0.68418 | 0.68418 | 0.68418 | 0.0 | 0.33 Other | | 0.09862 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13066.075 -13066.075 -13242.562 -13242.562 341.42487 341.42487 68288.121 68288.121 94.537192 94.537192 2000 -13088.329 -13088.329 -13258.024 -13258.024 328.28707 328.28707 68131.921 68131.921 136.4892 136.4892 Loop time of 210.611 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.503 hours/ns, 4.748 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.67 | 209.67 | 209.67 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15159 | 0.15159 | 0.15159 | 0.0 | 0.07 Output | 0.00021712 | 0.00021712 | 0.00021712 | 0.0 | 0.00 Modify | 0.69284 | 0.69284 | 0.69284 | 0.0 | 0.33 Other | | 0.09871 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320184.0 ave 320184 max 320184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320184 Ave neighs/atom = 80.046000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13088.329 -13088.329 -13258.024 -13258.024 328.28707 328.28707 68131.921 68131.921 136.4892 136.4892 3000 -13075.773 -13075.773 -13251.245 -13251.245 339.46289 339.46289 68203.113 68203.113 110.13972 110.13972 Loop time of 209.862 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.295 hours/ns, 4.765 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.92 | 208.92 | 208.92 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15049 | 0.15049 | 0.15049 | 0.0 | 0.07 Output | 0.00026144 | 0.00026144 | 0.00026144 | 0.0 | 0.00 Modify | 0.69536 | 0.69536 | 0.69536 | 0.0 | 0.33 Other | | 0.09939 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320336.0 ave 320336 max 320336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320336 Ave neighs/atom = 80.084000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13075.773 -13075.773 -13251.245 -13251.245 339.46289 339.46289 68203.113 68203.113 110.13972 110.13972 4000 -13084.89 -13084.89 -13256.319 -13256.319 331.64173 331.64173 68161.361 68161.361 40.33221 40.33221 Loop time of 210.972 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.603 hours/ns, 4.740 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.02 | 210.02 | 210.02 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15091 | 0.15091 | 0.15091 | 0.0 | 0.07 Output | 0.00021655 | 0.00021655 | 0.00021655 | 0.0 | 0.00 Modify | 0.70257 | 0.70257 | 0.70257 | 0.0 | 0.33 Other | | 0.09989 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320314.0 ave 320314 max 320314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320314 Ave neighs/atom = 80.078500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13084.89 -13084.89 -13256.319 -13256.319 331.64173 331.64173 68161.361 68161.361 40.33221 40.33221 5000 -13077.002 -13077.002 -13253.235 -13253.235 340.93515 340.93515 68229.262 68229.262 -307.4385 -307.4385 Loop time of 211.668 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.797 hours/ns, 4.724 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.71 | 210.71 | 210.71 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15161 | 0.15161 | 0.15161 | 0.0 | 0.07 Output | 0.00017733 | 0.00017733 | 0.00017733 | 0.0 | 0.00 Modify | 0.70288 | 0.70288 | 0.70288 | 0.0 | 0.33 Other | | 0.1002 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320310.0 ave 320310 max 320310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320310 Ave neighs/atom = 80.077500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 337.049676104144, Press = 180.108556854155 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13077.002 -13077.002 -13253.235 -13253.235 340.93515 340.93515 68229.262 68229.262 -307.4385 -307.4385 6000 -13084.827 -13084.827 -13254.33 -13254.33 327.91434 327.91434 68286.771 68286.771 -971.92956 -971.92956 Loop time of 211.811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.836 hours/ns, 4.721 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.84 | 210.84 | 210.84 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15212 | 0.15212 | 0.15212 | 0.0 | 0.07 Output | 0.00017187 | 0.00017187 | 0.00017187 | 0.0 | 0.00 Modify | 0.72207 | 0.72207 | 0.72207 | 0.0 | 0.34 Other | | 0.09937 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320188.0 ave 320188 max 320188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320188 Ave neighs/atom = 80.047000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.105875843697, Press = 10.5395795174189 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13084.827 -13084.827 -13254.33 -13254.33 327.91434 327.91434 68286.771 68286.771 -971.92956 -971.92956 7000 -13078.97 -13078.97 -13248.841 -13248.841 328.62554 328.62554 68245.911 68245.911 -91.098635 -91.098635 Loop time of 207.426 on 1 procs for 1000 steps with 4000 atoms Performance: 0.417 ns/day, 57.618 hours/ns, 4.821 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.47 | 206.47 | 206.47 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.07 Output | 0.00017796 | 0.00017796 | 0.00017796 | 0.0 | 0.00 Modify | 0.70419 | 0.70419 | 0.70419 | 0.0 | 0.34 Other | | 0.09851 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320184.0 ave 320184 max 320184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320184 Ave neighs/atom = 80.046000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.376249186525, Press = -19.1543293463586 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13078.97 -13078.97 -13248.841 -13248.841 328.62554 328.62554 68245.911 68245.911 -91.098635 -91.098635 8000 -13083.535 -13083.535 -13255.072 -13255.072 331.85037 331.85037 68023.173 68023.173 1559.421 1559.421 Loop time of 211.054 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.626 hours/ns, 4.738 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.07 | 210.07 | 210.07 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15428 | 0.15428 | 0.15428 | 0.0 | 0.07 Output | 0.00017811 | 0.00017811 | 0.00017811 | 0.0 | 0.00 Modify | 0.72674 | 0.72674 | 0.72674 | 0.0 | 0.34 Other | | 0.09939 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320306.0 ave 320306 max 320306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320306 Ave neighs/atom = 80.076500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.011471116008, Press = 3.59654494107357 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13083.535 -13083.535 -13255.072 -13255.072 331.85037 331.85037 68023.173 68023.173 1559.421 1559.421 9000 -13078.99 -13078.99 -13252.626 -13252.626 335.90996 335.90996 68180.462 68180.462 245.53499 245.53499 Loop time of 211.125 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.646 hours/ns, 4.737 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.16 | 210.16 | 210.16 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15095 | 0.15095 | 0.15095 | 0.0 | 0.07 Output | 0.00016994 | 0.00016994 | 0.00016994 | 0.0 | 0.00 Modify | 0.71774 | 0.71774 | 0.71774 | 0.0 | 0.34 Other | | 0.09909 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320674.0 ave 320674 max 320674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320674 Ave neighs/atom = 80.168500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.039040488787, Press = 11.2927244389905 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13078.99 -13078.99 -13252.626 -13252.626 335.90996 335.90996 68180.462 68180.462 245.53499 245.53499 10000 -13080.304 -13080.304 -13255.652 -13255.652 339.22302 339.22302 68270.798 68270.798 -829.90161 -829.90161 Loop time of 209.446 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.179 hours/ns, 4.775 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.48 | 208.48 | 208.48 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15176 | 0.15176 | 0.15176 | 0.0 | 0.07 Output | 0.0001801 | 0.0001801 | 0.0001801 | 0.0 | 0.00 Modify | 0.7135 | 0.7135 | 0.7135 | 0.0 | 0.34 Other | | 0.09874 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320334.0 ave 320334 max 320334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320334 Ave neighs/atom = 80.083500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.146355132944, Press = 4.829559412227 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13080.304 -13080.304 -13255.652 -13255.652 339.22302 339.22302 68270.798 68270.798 -829.90161 -829.90161 11000 -13080.252 -13080.252 -13252.836 -13252.836 333.87529 333.87529 68235.987 68235.987 -358.14178 -358.14178 Loop time of 207.874 on 1 procs for 1000 steps with 4000 atoms Performance: 0.416 ns/day, 57.743 hours/ns, 4.811 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.92 | 206.92 | 206.92 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14864 | 0.14864 | 0.14864 | 0.0 | 0.07 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.70586 | 0.70586 | 0.70586 | 0.0 | 0.34 Other | | 0.09886 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319900.0 ave 319900 max 319900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319900 Ave neighs/atom = 79.975000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.53741748894, Press = -1.16032374260418 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13080.252 -13080.252 -13252.836 -13252.836 333.87529 333.87529 68235.987 68235.987 -358.14178 -358.14178 12000 -13079.54 -13079.54 -13254.864 -13254.864 339.17571 339.17571 68171.098 68171.098 75.980041 75.980041 Loop time of 209.886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.302 hours/ns, 4.764 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.91 | 208.91 | 208.91 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15174 | 0.15174 | 0.15174 | 0.0 | 0.07 Output | 0.00017731 | 0.00017731 | 0.00017731 | 0.0 | 0.00 Modify | 0.72521 | 0.72521 | 0.72521 | 0.0 | 0.35 Other | | 0.1001 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320178.0 ave 320178 max 320178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320178 Ave neighs/atom = 80.044500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.423091979896, Press = 1.5917794344703 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13079.54 -13079.54 -13254.864 -13254.864 339.17571 339.17571 68171.098 68171.098 75.980041 75.980041 13000 -13080.066 -13080.066 -13253.245 -13253.245 335.02642 335.02642 68197.634 68197.634 -27.066039 -27.066039 Loop time of 207.712 on 1 procs for 1000 steps with 4000 atoms Performance: 0.416 ns/day, 57.698 hours/ns, 4.814 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.75 | 206.75 | 206.75 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14957 | 0.14957 | 0.14957 | 0.0 | 0.07 Output | 0.00022569 | 0.00022569 | 0.00022569 | 0.0 | 0.00 Modify | 0.7084 | 0.7084 | 0.7084 | 0.0 | 0.34 Other | | 0.09865 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320276.0 ave 320276 max 320276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320276 Ave neighs/atom = 80.069000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.343371959939, Press = 4.12042289793519 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13080.066 -13080.066 -13253.245 -13253.245 335.02642 335.02642 68197.634 68197.634 -27.066039 -27.066039 14000 -13084.906 -13084.906 -13253.277 -13253.277 325.72558 325.72558 68255.332 68255.332 -686.08757 -686.08757 Loop time of 206.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.447 hours/ns, 4.835 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.87 | 205.87 | 205.87 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14806 | 0.14806 | 0.14806 | 0.0 | 0.07 Output | 0.00017668 | 0.00017668 | 0.00017668 | 0.0 | 0.00 Modify | 0.69162 | 0.69162 | 0.69162 | 0.0 | 0.33 Other | | 0.09817 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320320.0 ave 320320 max 320320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320320 Ave neighs/atom = 80.080000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.365872628983, Press = -0.827167345326483 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13084.906 -13084.906 -13253.277 -13253.277 325.72558 325.72558 68255.332 68255.332 -686.08757 -686.08757 15000 -13080.642 -13080.642 -13252.115 -13252.115 331.72608 331.72608 68135.59 68135.59 602.40677 602.40677 Loop time of 208.734 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 57.982 hours/ns, 4.791 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.78 | 207.78 | 207.78 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14955 | 0.14955 | 0.14955 | 0.0 | 0.07 Output | 0.00023285 | 0.00023285 | 0.00023285 | 0.0 | 0.00 Modify | 0.70663 | 0.70663 | 0.70663 | 0.0 | 0.34 Other | | 0.0995 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320358.0 ave 320358 max 320358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320358 Ave neighs/atom = 80.089500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.341713890304, Press = -3.36167102392791 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13080.642 -13080.642 -13252.115 -13252.115 331.72608 331.72608 68135.59 68135.59 602.40677 602.40677 16000 -13084.17 -13084.17 -13254.891 -13254.891 330.27115 330.27115 68106.173 68106.173 714.71278 714.71278 Loop time of 210.339 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.428 hours/ns, 4.754 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.37 | 209.37 | 209.37 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1512 | 0.1512 | 0.1512 | 0.0 | 0.07 Output | 0.0001772 | 0.0001772 | 0.0001772 | 0.0 | 0.00 Modify | 0.7203 | 0.7203 | 0.7203 | 0.0 | 0.34 Other | | 0.0986 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320452.0 ave 320452 max 320452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320452 Ave neighs/atom = 80.113000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.248127498507, Press = 3.26909402943924 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13084.17 -13084.17 -13254.891 -13254.891 330.27115 330.27115 68106.173 68106.173 714.71278 714.71278 17000 -13081.609 -13081.609 -13253.696 -13253.696 332.91392 332.91392 68196.844 68196.844 -58.616942 -58.616942 Loop time of 209.969 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.325 hours/ns, 4.763 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209 | 209 | 209 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15014 | 0.15014 | 0.15014 | 0.0 | 0.07 Output | 0.00017811 | 0.00017811 | 0.00017811 | 0.0 | 0.00 Modify | 0.71898 | 0.71898 | 0.71898 | 0.0 | 0.34 Other | | 0.09907 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320598.0 ave 320598 max 320598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320598 Ave neighs/atom = 80.149500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.077283483583, Press = 2.98376557910624 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13081.609 -13081.609 -13253.696 -13253.696 332.91392 332.91392 68196.844 68196.844 -58.616942 -58.616942 18000 -13082.834 -13082.834 -13251.17 -13251.17 325.65732 325.65732 68219.555 68219.555 -115.20698 -115.20698 Loop time of 209.072 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.076 hours/ns, 4.783 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.11 | 208.11 | 208.11 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14997 | 0.14997 | 0.14997 | 0.0 | 0.07 Output | 0.00017734 | 0.00017734 | 0.00017734 | 0.0 | 0.00 Modify | 0.7101 | 0.7101 | 0.7101 | 0.0 | 0.34 Other | | 0.09969 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320466.0 ave 320466 max 320466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320466 Ave neighs/atom = 80.116500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.059527887557, Press = 0.659993630025812 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13082.834 -13082.834 -13251.17 -13251.17 325.65732 325.65732 68219.555 68219.555 -115.20698 -115.20698 19000 -13077.598 -13077.598 -13252.222 -13252.222 337.82157 337.82157 68194.264 68194.264 176.57232 176.57232 Loop time of 206.071 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.242 hours/ns, 4.853 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.12 | 205.12 | 205.12 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14892 | 0.14892 | 0.14892 | 0.0 | 0.07 Output | 0.00017906 | 0.00017906 | 0.00017906 | 0.0 | 0.00 Modify | 0.70073 | 0.70073 | 0.70073 | 0.0 | 0.34 Other | | 0.0984 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320374.0 ave 320374 max 320374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320374 Ave neighs/atom = 80.093500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.960705114871, Press = 0.668358251339636 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13077.598 -13077.598 -13252.222 -13252.222 337.82157 337.82157 68194.264 68194.264 176.57232 176.57232 20000 -13082.7 -13082.7 -13252.788 -13252.788 329.04636 329.04636 68179.531 68179.531 155.34823 155.34823 Loop time of 208.304 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.862 hours/ns, 4.801 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.35 | 207.35 | 207.35 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.07 Output | 0.00017754 | 0.00017754 | 0.00017754 | 0.0 | 0.00 Modify | 0.70846 | 0.70846 | 0.70846 | 0.0 | 0.34 Other | | 0.09824 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320468.0 ave 320468 max 320468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320468 Ave neighs/atom = 80.117000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.997466877619, Press = 1.46248440284358 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13082.7 -13082.7 -13252.788 -13252.788 329.04636 329.04636 68179.531 68179.531 155.34823 155.34823 21000 -13076.669 -13076.669 -13249.235 -13249.235 333.8402 333.8402 68280.339 68280.339 -487.95683 -487.95683 Loop time of 209.299 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.139 hours/ns, 4.778 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.33 | 208.33 | 208.33 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15033 | 0.15033 | 0.15033 | 0.0 | 0.07 Output | 0.0001757 | 0.0001757 | 0.0001757 | 0.0 | 0.00 Modify | 0.71649 | 0.71649 | 0.71649 | 0.0 | 0.34 Other | | 0.09909 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320366.0 ave 320366 max 320366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320366 Ave neighs/atom = 80.091500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.104764715663, Press = 1.42619644599833 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13076.669 -13076.669 -13249.235 -13249.235 333.8402 333.8402 68280.339 68280.339 -487.95683 -487.95683 22000 -13084.3 -13084.3 -13253.325 -13253.325 326.99142 326.99142 68261.531 68261.531 -685.9712 -685.9712 Loop time of 209.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.325 hours/ns, 4.763 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.99 | 208.99 | 208.99 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15065 | 0.15065 | 0.15065 | 0.0 | 0.07 Output | 0.00019023 | 0.00019023 | 0.00019023 | 0.0 | 0.00 Modify | 0.72374 | 0.72374 | 0.72374 | 0.0 | 0.34 Other | | 0.1006 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320152.0 ave 320152 max 320152 min Histogram 0 0 0 0 0 0 0 0 Total # of neighbors = 320336 Ave neighs/atom = 80.084000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.940572445599, Press = 1.83511971799586 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13147.271 -13147.271 -13285.895 -13285.895 268.17647 268.17647 67823.67 67823.67 336.41178 336.41178 23000 -13151.059 -13151.059 -13291.496 -13291.496 271.68441 271.68441 67744.721 67744.721 735.12793 735.12793 Loop time of 200.432 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.675 hours/ns, 4.989 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.46 | 199.46 | 199.46 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15138 | 0.15138 | 0.15138 | 0.0 | 0.08 Output | 0.00017855 | 0.00017855 | 0.00017855 | 0.0 | 0.00 Modify | 0.71921 | 0.71921 | 0.71921 | 0.0 | 0.36 Other | | 0.1005 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320856.0 ave 320856 max 320856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320856 Ave neighs/atom = 80.214000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.825308322862, Press = -0.0402571190229165 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13151.059 -13151.059 -13291.496 -13291.496 271.68441 271.68441 67744.721 67744.721 735.12793 735.12793 24000 -13147.162 -13147.162 -13287.918 -13287.918 272.30209 272.30209 67838.501 67838.501 110.66392 110.66392 Loop time of 197.854 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.959 hours/ns, 5.054 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.9 | 196.9 | 196.9 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14911 | 0.14911 | 0.14911 | 0.0 | 0.08 Output | 0.00022144 | 0.00022144 | 0.00022144 | 0.0 | 0.00 Modify | 0.70508 | 0.70508 | 0.70508 | 0.0 | 0.36 Other | | 0.1 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321008.0 ave 321008 max 321008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321008 Ave neighs/atom = 80.252000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.887018507008, Press = -0.0718525602212952 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13147.162 -13147.162 -13287.918 -13287.918 272.30209 272.30209 67838.501 67838.501 110.66392 110.66392 25000 -13150.896 -13150.896 -13289.195 -13289.195 267.54819 267.54819 67809.035 67809.035 239.56016 239.56016 Loop time of 199.612 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.448 hours/ns, 5.010 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.64 | 198.64 | 198.64 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15257 | 0.15257 | 0.15257 | 0.0 | 0.08 Output | 0.00022939 | 0.00022939 | 0.00022939 | 0.0 | 0.00 Modify | 0.7166 | 0.7166 | 0.7166 | 0.0 | 0.36 Other | | 0.1007 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320682.0 ave 320682 max 320682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320682 Ave neighs/atom = 80.170500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.941298771197, Press = 0.628851750588778 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13150.896 -13150.896 -13289.195 -13289.195 267.54819 267.54819 67809.035 67809.035 239.56016 239.56016 26000 -13147.987 -13147.987 -13290.474 -13290.474 275.65172 275.65172 67776.744 67776.744 463.80859 463.80859 Loop time of 200.441 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.678 hours/ns, 4.989 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.47 | 199.47 | 199.47 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | | 0.0 | 0.00 Comm | 0.14934 | 0.14934 | 0.14934 | 0.0 | 0.08 Output | 0.0001792 | 0.0001792 | 0.0001792 | 0.0 | 0.00 Modify | 0.71568 | 0.71568 | 0.71568 | 0.0 | 0.36 Other | | 0.1008 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320580.0 ave 320580 max 320580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320580 Ave neighs/atom = 80.145000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.569937269321, Press = 0.0301323561218302 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13124.983 -13124.983 -13277.446 -13277.446 294.95097 294.95097 67973.377 67973.377 -257.93517 -257.93517 27000 -13133.273 -13133.273 -13281.063 -13281.063 285.90887 285.90887 67851.854 67851.854 582.90149 582.90149 Loop time of 197.419 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.839 hours/ns, 5.065 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.46 | 196.46 | 196.46 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14993 | 0.14993 | 0.14993 | 0.0 | 0.08 Output | 0.00018078 | 0.00018078 | 0.00018078 | 0.0 | 0.00 Modify | 0.71363 | 0.71363 | 0.71363 | 0.0 | 0.36 Other | | 0.1006 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320470.0 ave 320470 max 320470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320470 Ave neighs/atom = 80.117500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.574560087587, Press = 0.168128643100319 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13133.273 -13133.273 -13281.063 -13281.063 285.90887 285.90887 67851.854 67851.854 582.90149 582.90149 28000 -13125.19 -13125.19 -13277.896 -13277.896 295.41953 295.41953 68057.161 68057.161 -1069.0908 -1069.0908 Loop time of 196.439 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.566 hours/ns, 5.091 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.49 | 195.49 | 195.49 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14746 | 0.14746 | 0.14746 | 0.0 | 0.08 Output | 0.00017566 | 0.00017566 | 0.00017566 | 0.0 | 0.00 Modify | 0.70155 | 0.70155 | 0.70155 | 0.0 | 0.36 Other | | 0.09965 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320704.0 ave 320704 max 320704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320704 Ave neighs/atom = 80.176000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.534169928668, Press = -0.945975549612719 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13125.19 -13125.19 -13277.896 -13277.896 295.41953 295.41953 68057.161 68057.161 -1069.0908 -1069.0908 29000 -13130.645 -13130.645 -13280.632 -13280.632 290.16081 290.16081 67867.195 67867.195 520.13414 520.13414 Loop time of 196.115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.476 hours/ns, 5.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.16 | 195.16 | 195.16 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14754 | 0.14754 | 0.14754 | 0.0 | 0.08 Output | 0.00023606 | 0.00023606 | 0.00023606 | 0.0 | 0.00 Modify | 0.70355 | 0.70355 | 0.70355 | 0.0 | 0.36 Other | | 0.1005 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320262.0 ave 320262 max 320262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320262 Ave neighs/atom = 80.065500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.510363505267, Press = 1.83100150902587 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13130.645 -13130.645 -13280.632 -13280.632 290.16081 290.16081 67867.195 67867.195 520.13414 520.13414 30000 -13124.642 -13124.642 -13276.676 -13276.676 294.12038 294.12038 67944.957 67944.957 91.830771 91.830771 Loop time of 194.596 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.054 hours/ns, 5.139 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.66 | 193.66 | 193.66 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14573 | 0.14573 | 0.14573 | 0.0 | 0.07 Output | 0.00017639 | 0.00017639 | 0.00017639 | 0.0 | 0.00 Modify | 0.68585 | 0.68585 | 0.68585 | 0.0 | 0.35 Other | | 0.1002 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320712.0 ave 320712 max 320712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320712 Ave neighs/atom = 80.178000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.530648034503, Press = -1.11365093190756 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13124.642 -13124.642 -13276.676 -13276.676 294.12038 294.12038 67944.957 67944.957 91.830771 91.830771 31000 -13128.09 -13128.09 -13277.889 -13277.889 289.79757 289.79757 67984.01 67984.01 -428.97006 -428.97006 Loop time of 197.653 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.904 hours/ns, 5.059 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.7 | 196.7 | 196.7 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.07 Output | 0.00017554 | 0.00017554 | 0.00017554 | 0.0 | 0.00 Modify | 0.70864 | 0.70864 | 0.70864 | 0.0 | 0.36 Other | | 0.1006 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320588.0 ave 320588 max 320588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320588 Ave neighs/atom = 80.147000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.541302356107, Press = 0.527662554005477 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13128.09 -13128.09 -13277.889 -13277.889 289.79757 289.79757 67984.01 67984.01 -428.97006 -428.97006 32000 -13122.837 -13122.837 -13276.416 -13276.416 297.10823 297.10823 67917.437 67917.437 390.71894 390.71894 Loop time of 198.467 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.130 hours/ns, 5.039 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.51 | 197.51 | 197.51 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14896 | 0.14896 | 0.14896 | 0.0 | 0.08 Output | 0.00018017 | 0.00018017 | 0.00018017 | 0.0 | 0.00 Modify | 0.70726 | 0.70726 | 0.70726 | 0.0 | 0.36 Other | | 0.1008 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320364.0 ave 320364 max 320364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320364 Ave neighs/atom = 80.091000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.586062558769, Press = 0.253296721339687 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13122.837 -13122.837 -13276.416 -13276.416 297.10823 297.10823 67917.437 67917.437 390.71894 390.71894 33000 -13130.483 -13130.483 -13278.994 -13278.994 287.30572 287.30572 67997.726 67997.726 -670.16263 -670.16263 Loop time of 196.043 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.456 hours/ns, 5.101 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.09 | 195.09 | 195.09 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14726 | 0.14726 | 0.14726 | 0.0 | 0.08 Output | 0.00018067 | 0.00018067 | 0.00018067 | 0.0 | 0.00 Modify | 0.70068 | 0.70068 | 0.70068 | 0.0 | 0.36 Other | | 0.09994 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320546.0 ave 320546 max 320546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320546 Ave neighs/atom = 80.136500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.567563395645, Press = -0.717283064929037 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13130.483 -13130.483 -13278.994 -13278.994 287.30572 287.30572 67997.726 67997.726 -670.16263 -670.16263 34000 -13124.579 -13124.579 -13277.064 -13277.064 294.99276 294.99276 67851.616 67851.616 982.11559 982.11559 Loop time of 196.269 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.519 hours/ns, 5.095 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.33 | 195.33 | 195.33 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14642 | 0.14642 | 0.14642 | 0.0 | 0.07 Output | 0.00021915 | 0.00021915 | 0.00021915 | 0.0 | 0.00 Modify | 0.69179 | 0.69179 | 0.69179 | 0.0 | 0.35 Other | | 0.09884 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320266.0 ave 320266 max 320266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320266 Ave neighs/atom = 80.066500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.550425045146, Press = 2.02192562901498 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13124.579 -13124.579 -13277.064 -13277.064 294.99276 294.99276 67851.616 67851.616 982.11559 982.11559 35000 -13129.325 -13129.325 -13278.496 -13278.496 288.58029 288.58029 67939.975 67939.975 -40.789222 -40.789222 Loop time of 198.701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.195 hours/ns, 5.033 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.74 | 197.74 | 197.74 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14919 | 0.14919 | 0.14919 | 0.0 | 0.08 Output | 0.00017733 | 0.00017733 | 0.00017733 | 0.0 | 0.00 Modify | 0.70977 | 0.70977 | 0.70977 | 0.0 | 0.36 Other | | 0.1004 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321022.0 ave 321022 max 321022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321022 Ave neighs/atom = 80.255500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.53412487819, Press = -1.05222298896009 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13129.325 -13129.325 -13278.496 -13278.496 288.58029 288.58029 67939.975 67939.975 -40.789222 -40.789222 36000 -13122.483 -13122.483 -13275.137 -13275.137 295.31917 295.31917 67974.826 67974.826 -14.142531 -14.142531 Loop time of 198.326 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.091 hours/ns, 5.042 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.37 | 197.37 | 197.37 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14799 | 0.14799 | 0.14799 | 0.0 | 0.07 Output | 0.00023272 | 0.00023272 | 0.00023272 | 0.0 | 0.00 Modify | 0.7121 | 0.7121 | 0.7121 | 0.0 | 0.36 Other | | 0.1006 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320570.0 ave 320570 max 320570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320570 Ave neighs/atom = 80.142500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.571373285661, Press = 1.04426730874072 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13122.483 -13122.483 -13275.137 -13275.137 295.31917 295.31917 67974.826 67974.826 -14.142531 -14.142531 37000 -13127.898 -13127.898 -13280.284 -13280.284 294.80016 294.80016 67900.229 67900.229 319.03519 319.03519 Loop time of 195.151 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.209 hours/ns, 5.124 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.21 | 194.21 | 194.21 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14599 | 0.14599 | 0.14599 | 0.0 | 0.07 Output | 0.00023273 | 0.00023273 | 0.00023273 | 0.0 | 0.00 Modify | 0.69035 | 0.69035 | 0.69035 | 0.0 | 0.35 Other | | 0.09966 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320706.0 ave 320706 max 320706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320706 Ave neighs/atom = 80.176500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.596959603099, Press = -0.223833847540623 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13127.898 -13127.898 -13280.284 -13280.284 294.80016 294.80016 67900.229 67900.229 319.03519 319.03519 38000 -13120.763 -13120.763 -13272.356 -13272.356 293.26534 293.26534 68010.664 68010.664 -98.46052 -98.46052 Loop time of 198.428 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.119 hours/ns, 5.040 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.47 | 197.47 | 197.47 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15067 | 0.15067 | 0.15067 | 0.0 | 0.08 Output | 0.00017687 | 0.00017687 | 0.00017687 | 0.0 | 0.00 Modify | 0.70724 | 0.70724 | 0.70724 | 0.0 | 0.36 Other | | 0.1006 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320610.0 ave 320610 max 320610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320610 Ave neighs/atom = 80.152500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.624436881918, Press = 0.415027693020483 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13120.763 -13120.763 -13272.356 -13272.356 293.26534 293.26534 68010.664 68010.664 -98.46052 -98.46052 39000 -13127.196 -13127.196 -13276.771 -13276.771 289.36352 289.36352 67913.946 67913.946 386.54257 386.54257 Loop time of 195.907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.419 hours/ns, 5.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.96 | 194.96 | 194.96 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1482 | 0.1482 | 0.1482 | 0.0 | 0.08 Output | 0.00017461 | 0.00017461 | 0.00017461 | 0.0 | 0.00 Modify | 0.69697 | 0.69697 | 0.69697 | 0.0 | 0.36 Other | | 0.09932 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320544.0 ave 320544 max 320544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320544 Ave neighs/atom = 80.136000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.703738688477, Press = -0.137655579685524 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13127.196 -13127.196 -13276.771 -13276.771 289.36352 289.36352 67913.946 67913.946 386.54257 386.54257 40000 -13123.774 -13123.774 -13275.097 -13275.097 292.74357 292.74357 68020.319 68020.319 -471.13362 -471.13362 Loop time of 199.129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.314 hours/ns, 5.022 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.17 | 198.17 | 198.17 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14977 | 0.14977 | 0.14977 | 0.0 | 0.08 Output | 0.00017633 | 0.00017633 | 0.00017633 | 0.0 | 0.00 Modify | 0.71046 | 0.71046 | 0.71046 | 0.0 | 0.36 Other | | 0.1014 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320862.0 ave 320862 max 320862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320862 Ave neighs/atom = 80.215500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.738496496232, Press = 0.178339651547995 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13123.774 -13123.774 -13275.097 -13275.097 292.74357 292.74357 68020.319 68020.319 -471.13362 -471.13362 41000 -13128.715 -13128.715 -13280.955 -13280.955 294.51759 294.51759 67811.562 67811.562 1063.3719 1063.3719 Loop time of 196.266 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.518 hours/ns, 5.095 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.33 | 195.33 | 195.33 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14647 | 0.14647 | 0.14647 | 0.0 | 0.07 Output | 0.00018124 | 0.00018124 | 0.00018124 | 0.0 | 0.00 Modify | 0.69424 | 0.69424 | 0.69424 | 0.0 | 0.35 Other | | 0.1003 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320498.0 ave 320498 max 320498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320498 Ave neighs/atom = 80.124500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.765824828498, Press = 0.576548341529852 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13128.715 -13128.715 -13280.955 -13280.955 294.51759 294.51759 67811.562 67811.562 1063.3719 1063.3719 42000 -13123.058 -13123.058 -13274.54 -13274.54 293.05252 293.05252 68062.106 68062.106 -833.9037 -833.9037 Loop time of 193.981 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.884 hours/ns, 5.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.05 | 193.05 | 193.05 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14566 | 0.14566 | 0.14566 | 0.0 | 0.08 Output | 0.00023589 | 0.00023589 | 0.00023589 | 0.0 | 0.00 Modify | 0.68413 | 0.68413 | 0.68413 | 0.0 | 0.35 Other | | 0.09877 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321020.0 ave 321020 max 321020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321020 Ave neighs/atom = 80.255000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.78210523705, Press = -0.838764506659607 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13123.058 -13123.058 -13274.54 -13274.54 293.05252 293.05252 68062.106 68062.106 -833.9037 -833.9037 43000 -13126.491 -13126.491 -13278.033 -13278.033 293.16847 293.16847 67920.529 67920.529 255.22753 255.22753 Loop time of 195.706 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.363 hours/ns, 5.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.76 | 194.76 | 194.76 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14892 | 0.14892 | 0.14892 | 0.0 | 0.08 Output | 0.00017636 | 0.00017636 | 0.00017636 | 0.0 | 0.00 Modify | 0.70026 | 0.70026 | 0.70026 | 0.0 | 0.36 Other | | 0.09993 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320370.0 ave 320370 max 320370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320370 Ave neighs/atom = 80.092500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.755312293614, Press = 0.483783459830724 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13126.491 -13126.491 -13278.033 -13278.033 293.16847 293.16847 67920.529 67920.529 255.22753 255.22753 44000 -13128.669 -13128.669 -13277.366 -13277.366 287.66404 287.66404 67946.944 67946.944 -31.994272 -31.994272 Loop time of 197.129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.758 hours/ns, 5.073 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.18 | 196.18 | 196.18 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14847 | 0.14847 | 0.14847 | 0.0 | 0.08 Output | 0.00017673 | 0.00017673 | 0.00017673 | 0.0 | 0.00 Modify | 0.70206 | 0.70206 | 0.70206 | 0.0 | 0.36 Other | | 0.09979 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320590.0 ave 320590 max 320590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320590 Ave neighs/atom = 80.147500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.759950139222, Press = -0.196133054072117 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13128.669 -13128.669 -13277.366 -13277.366 287.66404 287.66404 67946.944 67946.944 -31.994272 -31.994272 45000 -13123.856 -13123.856 -13277.861 -13277.861 297.93417 297.93417 67955.658 67955.658 -57.807846 -57.807846 Loop time of 199.571 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.436 hours/ns, 5.011 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.61 | 198.61 | 198.61 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15007 | 0.15007 | 0.15007 | 0.0 | 0.08 Output | 0.00018121 | 0.00018121 | 0.00018121 | 0.0 | 0.00 Modify | 0.71238 | 0.71238 | 0.71238 | 0.0 | 0.36 Other | | 0.1008 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320612.0 ave 320612 max 320612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320612 Ave neighs/atom = 80.153000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.765180923384, Press = -0.289699478355367 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13123.856 -13123.856 -13277.861 -13277.861 297.93417 297.93417 67955.658 67955.658 -57.807846 -57.807846 46000 -13126.927 -13126.927 -13277.714 -13277.714 291.70802 291.70802 67968.504 67968.504 -254.25193 -254.25193 Loop time of 198.486 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.135 hours/ns, 5.038 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.53 | 197.53 | 197.53 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.08 Output | 0.0002336 | 0.0002336 | 0.0002336 | 0.0 | 0.00 Modify | 0.71032 | 0.71032 | 0.71032 | 0.0 | 0.36 Other | | 0.1007 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320600.0 ave 320600 max 320600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320600 Ave neighs/atom = 80.150000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.798327104928, Press = 0.161847819752229 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13126.927 -13126.927 -13277.714 -13277.714 291.70802 291.70802 67968.504 67968.504 -254.25193 -254.25193 47000 -13125.084 -13125.084 -13278.878 -13278.878 297.52544 297.52544 67941.9 67941.9 -15.747372 -15.747372 Loop time of 199.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.292 hours/ns, 5.024 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.08 | 198.08 | 198.08 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15 | 0.15 | 0.15 | 0.0 | 0.08 Output | 0.00022216 | 0.00022216 | 0.00022216 | 0.0 | 0.00 Modify | 0.71343 | 0.71343 | 0.71343 | 0.0 | 0.36 Other | | 0.1011 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320706.0 ave 320706 max 320706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320706 Ave neighs/atom = 80.176500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.824359467235, Press = 0.0914396135391236 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13125.084 -13125.084 -13278.878 -13278.878 297.52544 297.52544 67941.9 67941.9 -15.747372 -15.747372 48000 -13124.653 -13124.653 -13277.9 -13277.9 296.46768 296.46768 67983.169 67983.169 -331.49686 -331.49686 Loop time of 199.276 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.355 hours/ns, 5.018 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.32 | 198.32 | 198.32 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.08 Output | 0.00017544 | 0.00017544 | 0.00017544 | 0.0 | 0.00 Modify | 0.7085 | 0.7085 | 0.7085 | 0.0 | 0.36 Other | | 0.1007 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320602.0 ave 320602 max 320602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320602 Ave neighs/atom = 80.150500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828421907038, Press = -0.264837292003107 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13124.653 -13124.653 -13277.9 -13277.9 296.46768 296.46768 67983.169 67983.169 -331.49686 -331.49686 49000 -13124.881 -13124.881 -13276.583 -13276.583 293.4779 293.4779 67949.855 67949.855 85.324055 85.324055 Loop time of 198.082 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.023 hours/ns, 5.048 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.12 | 197.12 | 197.12 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15139 | 0.15139 | 0.15139 | 0.0 | 0.08 Output | 0.00022579 | 0.00022579 | 0.00022579 | 0.0 | 0.00 Modify | 0.70873 | 0.70873 | 0.70873 | 0.0 | 0.36 Other | | 0.1011 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320524.0 ave 320524 max 320524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320524 Ave neighs/atom = 80.131000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88839755165, Press = 0.0339150560708308 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13124.881 -13124.881 -13276.583 -13276.583 293.4779 293.4779 67949.855 67949.855 85.324055 85.324055 50000 -13123.13 -13123.13 -13274.656 -13274.656 293.13726 293.13726 67955.697 67955.697 256.55586 256.55586 Loop time of 195.428 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.286 hours/ns, 5.117 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.48 | 194.48 | 194.48 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14779 | 0.14779 | 0.14779 | 0.0 | 0.08 Output | 0.00017849 | 0.00017849 | 0.00017849 | 0.0 | 0.00 Modify | 0.69618 | 0.69618 | 0.69618 | 0.0 | 0.36 Other | | 0.09939 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320586.0 ave 320586 max 320586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320586 Ave neighs/atom = 80.146500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896835652478, Press = -0.271328587992864 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13123.13 -13123.13 -13274.656 -13274.656 293.13726 293.13726 67955.697 67955.697 256.55586 256.55586 51000 -13127.092 -13127.092 -13276.464 -13276.464 288.97091 288.97091 67989.736 67989.736 -356.46495 -356.46495 Loop time of 192.061 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.350 hours/ns, 5.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.14 | 191.14 | 191.14 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14535 | 0.14535 | 0.14535 | 0.0 | 0.08 Output | 0.00017668 | 0.00017668 | 0.00017668 | 0.0 | 0.00 Modify | 0.67732 | 0.67732 | 0.67732 | 0.0 | 0.35 Other | | 0.09815 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320558.0 ave 320558 max 320558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320558 Ave neighs/atom = 80.139500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938461118125, Press = -0.021467747551632 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13127.092 -13127.092 -13276.464 -13276.464 288.97091 288.97091 67989.736 67989.736 -356.46495 -356.46495 52000 -13122.221 -13122.221 -13275.668 -13275.668 296.85293 296.85293 67902.325 67902.325 688.90956 688.90956 Loop time of 196.506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.585 hours/ns, 5.089 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.55 | 195.55 | 195.55 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14788 | 0.14788 | 0.14788 | 0.0 | 0.08 Output | 0.00019058 | 0.00019058 | 0.00019058 | 0.0 | 0.00 Modify | 0.70412 | 0.70412 | 0.70412 | 0.0 | 0.36 Other | | 0.1003 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320526.0 ave 320526 max 320526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320526 Ave neighs/atom = 80.131500 Neighbor list builds = 0 Dangerous builds = 0 67950.1202163421 LAMMPS calculation completed