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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66167.2528701086 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_058537087384_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 -13298.806 -13298.806 -13440 -13440 273.15 273.15 66167.253 66167.253 2279.2357 2279.2357 1000 -13142.643 -13142.643 -13293.567 -13293.567 291.97237 291.97237 67223.723 67223.723 796.51666 796.51666 Loop time of 408.197 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.388 hours/ns, 2.450 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 | 407.28 | 407.28 | 407.28 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14905 | 0.14905 | 0.14905 | 0.0 | 0.04 Output | 0.00027159 | 0.00027159 | 0.00027159 | 0.0 | 0.00 Modify | 0.67581 | 0.67581 | 0.67581 | 0.0 | 0.17 Other | | 0.09638 | | | 0.02 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 -13142.643 -13142.643 -13293.567 -13293.567 291.97237 291.97237 67223.723 67223.723 796.51666 796.51666 2000 -13158.024 -13158.024 -13294.654 -13294.654 264.3213 264.3213 67217.302 67217.302 548.5469 548.5469 Loop time of 428.366 on 1 procs for 1000 steps with 4000 atoms Performance: 0.202 ns/day, 118.990 hours/ns, 2.334 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 | 427.43 | 427.43 | 427.43 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15416 | 0.15416 | 0.15416 | 0.0 | 0.04 Output | 0.00021685 | 0.00021685 | 0.00021685 | 0.0 | 0.00 Modify | 0.68827 | 0.68827 | 0.68827 | 0.0 | 0.16 Other | | 0.09555 | | | 0.02 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: 323510.0 ave 323510 max 323510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323510 Ave neighs/atom = 80.877500 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 -13158.024 -13158.024 -13294.654 -13294.654 264.3213 264.3213 67217.302 67217.302 548.5469 548.5469 3000 -13148.569 -13148.569 -13286.727 -13286.727 267.27541 267.27541 67264.825 67264.825 485.79871 485.79871 Loop time of 455.972 on 1 procs for 1000 steps with 4000 atoms Performance: 0.189 ns/day, 126.659 hours/ns, 2.193 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 | 454.95 | 454.95 | 454.95 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16465 | 0.16465 | 0.16465 | 0.0 | 0.04 Output | 0.00027534 | 0.00027534 | 0.00027534 | 0.0 | 0.00 Modify | 0.76084 | 0.76084 | 0.76084 | 0.0 | 0.17 Other | | 0.1002 | | | 0.02 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: 323620.0 ave 323620 max 323620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323620 Ave neighs/atom = 80.905000 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 -13148.569 -13148.569 -13286.727 -13286.727 267.27541 267.27541 67264.825 67264.825 485.79871 485.79871 4000 -13155.15 -13155.15 -13294.921 -13294.921 270.39709 270.39709 67251.479 67251.479 124.87675 124.87675 Loop time of 469.609 on 1 procs for 1000 steps with 4000 atoms Performance: 0.184 ns/day, 130.447 hours/ns, 2.129 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 | 468.52 | 468.52 | 468.52 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16645 | 0.16645 | 0.16645 | 0.0 | 0.04 Output | 0.00028204 | 0.00028204 | 0.00028204 | 0.0 | 0.00 Modify | 0.81196 | 0.81196 | 0.81196 | 0.0 | 0.17 Other | | 0.1061 | | | 0.02 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: 323480.0 ave 323480 max 323480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323480 Ave neighs/atom = 80.870000 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 -13155.15 -13155.15 -13294.921 -13294.921 270.39709 270.39709 67251.479 67251.479 124.87675 124.87675 5000 -13152.5 -13152.5 -13293.216 -13293.216 272.22618 272.22618 67249.256 67249.256 307.60016 307.60016 Loop time of 459.539 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.650 hours/ns, 2.176 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 | 458.5 | 458.5 | 458.5 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16117 | 0.16117 | 0.16117 | 0.0 | 0.04 Output | 0.00022978 | 0.00022978 | 0.00022978 | 0.0 | 0.00 Modify | 0.77331 | 0.77331 | 0.77331 | 0.0 | 0.17 Other | | 0.1031 | | | 0.02 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: 323308.0 ave 323308 max 323308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323308 Ave neighs/atom = 80.827000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.980909931612, Press = 252.621083305634 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 -13152.5 -13152.5 -13293.216 -13293.216 272.22618 272.22618 67249.256 67249.256 307.60016 307.60016 6000 -13150.846 -13150.846 -13290.927 -13290.927 270.99449 270.99449 67245.185 67245.185 512.89628 512.89628 Loop time of 473.272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 131.464 hours/ns, 2.113 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 | 472.15 | 472.15 | 472.15 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16577 | 0.16577 | 0.16577 | 0.0 | 0.04 Output | 0.00017861 | 0.00017861 | 0.00017861 | 0.0 | 0.00 Modify | 0.84557 | 0.84557 | 0.84557 | 0.0 | 0.18 Other | | 0.1087 | | | 0.02 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: 323684.0 ave 323684 max 323684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323684 Ave neighs/atom = 80.921000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.680665166355, Press = 41.1093622121164 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 -13150.846 -13150.846 -13290.927 -13290.927 270.99449 270.99449 67245.185 67245.185 512.89628 512.89628 7000 -13154.276 -13154.276 -13293.203 -13293.203 268.76433 268.76433 67254.082 67254.082 153.95151 153.95151 Loop time of 473.546 on 1 procs for 1000 steps with 4000 atoms Performance: 0.182 ns/day, 131.541 hours/ns, 2.112 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 472.42 | 472.42 | 472.42 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1663 | 0.1663 | 0.1663 | 0.0 | 0.04 Output | 0.00017846 | 0.00017846 | 0.00017846 | 0.0 | 0.00 Modify | 0.85105 | 0.85105 | 0.85105 | 0.0 | 0.18 Other | | 0.1077 | | | 0.02 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: 323410.0 ave 323410 max 323410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323410 Ave neighs/atom = 80.852500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.170652872484, Press = 28.6957456771841 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 -13154.276 -13154.276 -13293.203 -13293.203 268.76433 268.76433 67254.082 67254.082 153.95151 153.95151 8000 -13151.428 -13151.428 -13294.172 -13294.172 276.14942 276.14942 67298.294 67298.294 -317.79722 -317.79722 Loop time of 465.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 129.177 hours/ns, 2.150 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 | 463.94 | 463.94 | 463.94 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16202 | 0.16202 | 0.16202 | 0.0 | 0.03 Output | 0.00027413 | 0.00027413 | 0.00027413 | 0.0 | 0.00 Modify | 0.8261 | 0.8261 | 0.8261 | 0.0 | 0.18 Other | | 0.1058 | | | 0.02 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: 323348.0 ave 323348 max 323348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323348 Ave neighs/atom = 80.837000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.958619260602, Press = 13.7004190636696 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 -13151.428 -13151.428 -13294.172 -13294.172 276.14942 276.14942 67298.294 67298.294 -317.79722 -317.79722 9000 -13152.828 -13152.828 -13295.295 -13295.295 275.61251 275.61251 67288.272 67288.272 -256.96951 -256.96951 Loop time of 471.898 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 131.083 hours/ns, 2.119 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 | 470.81 | 470.81 | 470.81 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16307 | 0.16307 | 0.16307 | 0.0 | 0.03 Output | 0.00023322 | 0.00023322 | 0.00023322 | 0.0 | 0.00 Modify | 0.81943 | 0.81943 | 0.81943 | 0.0 | 0.17 Other | | 0.1056 | | | 0.02 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: 323256.0 ave 323256 max 323256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323256 Ave neighs/atom = 80.814000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.779282379509, Press = 7.77809755483617 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 -13152.828 -13152.828 -13295.295 -13295.295 275.61251 275.61251 67288.272 67288.272 -256.96951 -256.96951 10000 -13149.107 -13149.107 -13290.709 -13290.709 273.93852 273.93852 67298.696 67298.696 -66.669171 -66.669171 Loop time of 473.892 on 1 procs for 1000 steps with 4000 atoms Performance: 0.182 ns/day, 131.637 hours/ns, 2.110 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 | 472.8 | 472.8 | 472.8 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1655 | 0.1655 | 0.1655 | 0.0 | 0.03 Output | 0.00027541 | 0.00027541 | 0.00027541 | 0.0 | 0.00 Modify | 0.82377 | 0.82377 | 0.82377 | 0.0 | 0.17 Other | | 0.1056 | | | 0.02 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: 323260.0 ave 323260 max 323260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323260 Ave neighs/atom = 80.815000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.629787332656, Press = 3.62836503073575 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 -13149.107 -13149.107 -13290.709 -13290.709 273.93852 273.93852 67298.696 67298.696 -66.669171 -66.669171 11000 -13154.954 -13154.954 -13295.291 -13295.291 271.49109 271.49109 67277.595 67277.595 -236.46146 -236.46146 Loop time of 455.238 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.455 hours/ns, 2.197 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 | 454.19 | 454.19 | 454.19 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15863 | 0.15863 | 0.15863 | 0.0 | 0.03 Output | 0.00018009 | 0.00018009 | 0.00018009 | 0.0 | 0.00 Modify | 0.78212 | 0.78212 | 0.78212 | 0.0 | 0.17 Other | | 0.1036 | | | 0.02 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: 323178.0 ave 323178 max 323178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323178 Ave neighs/atom = 80.794500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.737666727895, Press = 1.99806537507249 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 -13154.954 -13154.954 -13295.291 -13295.291 271.49109 271.49109 67277.595 67277.595 -236.46146 -236.46146 12000 -13150.595 -13150.595 -13292.457 -13292.457 274.44161 274.44161 67300.348 67300.348 -184.13692 -184.13692 Loop time of 465.749 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 129.375 hours/ns, 2.147 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 | 464.68 | 464.68 | 464.68 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.162 | 0.162 | 0.162 | 0.0 | 0.03 Output | 0.00018056 | 0.00018056 | 0.00018056 | 0.0 | 0.00 Modify | 0.80285 | 0.80285 | 0.80285 | 0.0 | 0.17 Other | | 0.1036 | | | 0.02 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: 323306.0 ave 323306 max 323306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323306 Ave neighs/atom = 80.826500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.723426284027, Press = 2.48356255542784 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 -13150.595 -13150.595 -13292.457 -13292.457 274.44161 274.44161 67300.348 67300.348 -184.13692 -184.13692 13000 -13158.918 -13158.918 -13297.587 -13297.587 268.26483 268.26483 67278.01 67278.01 -387.04183 -387.04183 Loop time of 442.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 122.789 hours/ns, 2.262 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 | 441.04 | 441.04 | 441.04 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15381 | 0.15381 | 0.15381 | 0.0 | 0.03 Output | 0.00017615 | 0.00017615 | 0.00017615 | 0.0 | 0.00 Modify | 0.74402 | 0.74402 | 0.74402 | 0.0 | 0.17 Other | | 0.0997 | | | 0.02 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: 323170.0 ave 323170 max 323170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323170 Ave neighs/atom = 80.792500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.609831535214, Press = 2.87494562521845 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 -13158.918 -13158.918 -13297.587 -13297.587 268.26483 268.26483 67278.01 67278.01 -387.04183 -387.04183 14000 -13150.105 -13150.105 -13291.811 -13291.811 274.14009 274.14009 67341.138 67341.138 -671.65694 -671.65694 Loop time of 472.524 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 131.257 hours/ns, 2.116 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 471.42 | 471.42 | 471.42 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16399 | 0.16399 | 0.16399 | 0.0 | 0.03 Output | 0.00023542 | 0.00023542 | 0.00023542 | 0.0 | 0.00 Modify | 0.83267 | 0.83267 | 0.83267 | 0.0 | 0.18 Other | | 0.1063 | | | 0.02 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: 323214.0 ave 323214 max 323214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323214 Ave neighs/atom = 80.803500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.603101235258, Press = 1.18673635041062 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 -13150.105 -13150.105 -13291.811 -13291.811 274.14009 274.14009 67341.138 67341.138 -671.65694 -671.65694 15000 -13156.683 -13156.683 -13294.549 -13294.549 266.71095 266.71095 67347.828 67347.828 -1012.3921 -1012.3921 Loop time of 468.337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.184 ns/day, 130.094 hours/ns, 2.135 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 | 467.24 | 467.24 | 467.24 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16407 | 0.16407 | 0.16407 | 0.0 | 0.04 Output | 0.00017872 | 0.00017872 | 0.00017872 | 0.0 | 0.00 Modify | 0.82431 | 0.82431 | 0.82431 | 0.0 | 0.18 Other | | 0.1055 | | | 0.02 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: 323074.0 ave 323074 max 323074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323074 Ave neighs/atom = 80.768500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.519500258284, Press = -0.779162999765944 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 -13156.683 -13156.683 -13294.549 -13294.549 266.71095 266.71095 67347.828 67347.828 -1012.3921 -1012.3921 16000 -13150.456 -13150.456 -13291.126 -13291.126 272.13458 272.13458 67363.825 67363.825 -886.05444 -886.05444 Loop time of 465.278 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 129.244 hours/ns, 2.149 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 464.18 | 464.18 | 464.18 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16533 | 0.16533 | 0.16533 | 0.0 | 0.04 Output | 0.00022669 | 0.00022669 | 0.00022669 | 0.0 | 0.00 Modify | 0.82417 | 0.82417 | 0.82417 | 0.0 | 0.18 Other | | 0.1059 | | | 0.02 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: 323000.0 ave 323000 max 323000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323000 Ave neighs/atom = 80.750000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.5159412, Press = -1.50264951383958 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 -13150.456 -13150.456 -13291.126 -13291.126 272.13458 272.13458 67363.825 67363.825 -886.05444 -886.05444 17000 -13153.263 -13153.263 -13293.88 -13293.88 272.03269 272.03269 67293.779 67293.779 -254.64669 -254.64669 Loop time of 468.306 on 1 procs for 1000 steps with 4000 atoms Performance: 0.184 ns/day, 130.085 hours/ns, 2.135 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 | 467.21 | 467.21 | 467.21 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16246 | 0.16246 | 0.16246 | 0.0 | 0.03 Output | 0.00018156 | 0.00018156 | 0.00018156 | 0.0 | 0.00 Modify | 0.82404 | 0.82404 | 0.82404 | 0.0 | 0.18 Other | | 0.1056 | | | 0.02 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: 323098.0 ave 323098 max 323098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323098 Ave neighs/atom = 80.774500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.447378583263, Press = -0.367809041782955 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 -13153.263 -13153.263 -13293.88 -13293.88 272.03269 272.03269 67293.779 67293.779 -254.64669 -254.64669 18000 -13150.27 -13150.27 -13292.642 -13292.642 275.42707 275.42707 67266.749 67266.749 207.74618 207.74618 Loop time of 473.833 on 1 procs for 1000 steps with 4000 atoms Performance: 0.182 ns/day, 131.620 hours/ns, 2.110 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 | 472.72 | 472.72 | 472.72 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16613 | 0.16613 | 0.16613 | 0.0 | 0.04 Output | 0.00017945 | 0.00017945 | 0.00017945 | 0.0 | 0.00 Modify | 0.83847 | 0.83847 | 0.83847 | 0.0 | 0.18 Other | | 0.107 | | | 0.02 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: 323320.0 ave 323320 max 323320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323320 Ave neighs/atom = 80.830000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.435480521222, Press = -0.158563158450825 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 -13150.27 -13150.27 -13292.642 -13292.642 275.42707 275.42707 67266.749 67266.749 207.74618 207.74618 19000 -13148.043 -13148.043 -13289.747 -13289.747 274.13667 274.13667 67247.069 67247.069 651.51936 651.51936 Loop time of 468.502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.184 ns/day, 130.140 hours/ns, 2.134 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 | 467.41 | 467.41 | 467.41 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16425 | 0.16425 | 0.16425 | 0.0 | 0.04 Output | 0.00022856 | 0.00022856 | 0.00022856 | 0.0 | 0.00 Modify | 0.82696 | 0.82696 | 0.82696 | 0.0 | 0.18 Other | | 0.1057 | | | 0.02 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: 323516.0 ave 323516 max 323516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323516 Ave neighs/atom = 80.879000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.464336320854, Press = 0.526717675388053 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 -13148.043 -13148.043 -13289.747 -13289.747 274.13667 274.13667 67247.069 67247.069 651.51936 651.51936 20000 -13152.703 -13152.703 -13290.511 -13290.511 266.59843 266.59843 67202.937 67202.937 982.33472 982.33472 Loop time of 451.442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.191 ns/day, 125.401 hours/ns, 2.215 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 | 450.4 | 450.4 | 450.4 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15912 | 0.15912 | 0.15912 | 0.0 | 0.04 Output | 0.00022898 | 0.00022898 | 0.00022898 | 0.0 | 0.00 Modify | 0.77841 | 0.77841 | 0.77841 | 0.0 | 0.17 Other | | 0.1032 | | | 0.02 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: 323408.0 ave 323408 max 323408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323408 Ave neighs/atom = 80.852000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.625904589655, Press = 0.871054347782962 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 -13152.703 -13152.703 -13290.511 -13290.511 266.59843 266.59843 67202.937 67202.937 982.33472 982.33472 21000 -13149.421 -13149.421 -13291.078 -13291.078 274.04539 274.04539 67172.928 67172.928 1319.9674 1319.9674 Loop time of 475.145 on 1 procs for 1000 steps with 4000 atoms Performance: 0.182 ns/day, 131.985 hours/ns, 2.105 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 474 | 474 | 474 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16645 | 0.16645 | 0.16645 | 0.0 | 0.04 Output | 0.00018124 | 0.00018124 | 0.00018124 | 0.0 | 0.00 Modify | 0.86643 | 0.86643 | 0.86643 | 0.0 | 0.18 Other | | 0.1096 | | | 0.02 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: 323616.0 ave 323616 max 323616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323616 Ave neighs/atom = 80.904000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.667477295433, Press = 1.60798481317329 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 -13149.421 -13149.421 -13291.078 -13291.078 274.04539 274.04539 67172.928 67172.928 1319.9674 1319.9674 22000 -13153.475 -13153.475 -13293.725 -13293.725 271.32218 271.32218 67153.86 67153.86 1316.0166 1316.0166 Loop time of 459.241 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.567 hours/ns, 2.178 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 | 458.16 | 458.16 | 458.16 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16101 | 0.16101 | 0.16101 | 0.0 | 0.04 Output | 0.00017686 | 0.00017686 | 0.00017686 | 0.0 | 0.00 Modify | 0.81491 | 0.81491 | 0.81491 | 0.0 | 0.18 Other | | 0.1056 | | | 0.02 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: 323784.0 ave 323784 max 323784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323784 Ave neighs/atom = 80.946000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.714777835033, Press = 2.30359229480986 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 -13153.475 -13153.475 -13293.725 -13293.725 271.32218 271.32218 67153.86 67153.86 1316.0166 1316.0166 23000 -13148.681 -13148.681 -13291.17 -13291.17 275.65483 275.65483 67256.54 67256.54 365.58497 365.58497 Loop time of 442.473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 122.909 hours/ns, 2.260 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 | 441.47 | 441.47 | 441.47 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15481 | 0.15481 | 0.15481 | 0.0 | 0.03 Output | 0.00024286 | 0.00024286 | 0.00024286 | 0.0 | 0.00 Modify | 0.75027 | 0.75027 | 0.75027 | 0.0 | 0.17 Other | | 0.1011 | | | 0.02 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: 323598.0 ave 323598 max 323598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323598 Ave neighs/atom = 80.899500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.801934646502, Press = 1.53383007976885 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 -13148.681 -13148.681 -13291.17 -13291.17 275.65483 275.65483 67256.54 67256.54 365.58497 365.58497 24000 -13152.424 -13152.424 -13293.456 -13293.456 272.83679 272.83679 67279.312 67279.312 -53.882632 -53.882632 Loop time of 472.041 on 1 procs for 1000 steps with 4000 atoms Performance: 0.183 ns/day, 131.123 hours/ns, 2.118 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 470.93 | 470.93 | 470.93 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16389 | 0.16389 | 0.16389 | 0.0 | 0.03 Output | 0.00017624 | 0.00017624 | 0.00017624 | 0.0 | 0.00 Modify | 0.84313 | 0.84313 | 0.84313 | 0.0 | 0.18 Other | | 0.108 | | | 0.02 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: 323556.0 ave 323556 max 323556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323556 Ave neighs/atom = 80.889000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.850766055833, Press = 1.15163381609551 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 -13152.424 -13152.424 -13293.456 -13293.456 272.83679 272.83679 67279.312 67279.312 -53.882632 -53.882632 25000 -13148.086 -13148.086 -13290.725 -13290.725 275.94491 275.94491 67303.161 67303.161 -138.33147 -138.33147 Loop time of 470.343 on 1 procs for 1000 steps with 4000 atoms Performance: 0.184 ns/day, 130.651 hours/ns, 2.126 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 | 469.23 | 469.23 | 469.23 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1645 | 0.1645 | 0.1645 | 0.0 | 0.03 Output | 0.00022534 | 0.00022534 | 0.00022534 | 0.0 | 0.00 Modify | 0.8406 | 0.8406 | 0.8406 | 0.0 | 0.18 Other | | 0.108 | | | 0.02 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: 323306.0 ave 323306 max 323306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323306 Ave neighs/atom = 80.826500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.957041431475, Press = 0.335861806566941 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 -13148.086 -13148.086 -13290.725 -13290.725 275.94491 275.94491 67303.161 67303.161 -138.33147 -138.33147 26000 -13153.452 -13153.452 -13294.166 -13294.166 272.22047 272.22047 67258.466 67258.466 130.84384 130.84384 Loop time of 429.946 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.429 hours/ns, 2.326 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 428.98 | 428.98 | 428.98 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14933 | 0.14933 | 0.14933 | 0.0 | 0.03 Output | 0.00017554 | 0.00017554 | 0.00017554 | 0.0 | 0.00 Modify | 0.71972 | 0.71972 | 0.71972 | 0.0 | 0.17 Other | | 0.1 | | | 0.02 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: 323252.0 ave 323252 max 323252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323252 Ave neighs/atom = 80.813000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.967641206552, Press = 0.375162470801439 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 -13153.452 -13153.452 -13294.166 -13294.166 272.22047 272.22047 67258.466 67258.466 130.84384 130.84384 27000 -13151.058 -13151.058 -13293.093 -13293.093 274.77653 274.77653 67247.35 67247.35 318.8669 318.8669 Loop time of 447.981 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.439 hours/ns, 2.232 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 | 446.95 | 446.95 | 446.95 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15524 | 0.15524 | 0.15524 | 0.0 | 0.03 Output | 0.00024401 | 0.00024401 | 0.00024401 | 0.0 | 0.00 Modify | 0.76841 | 0.76841 | 0.76841 | 0.0 | 0.17 Other | | 0.1032 | | | 0.02 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: 323346.0 ave 323346 max 323346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323346 Ave neighs/atom = 80.836500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.055451739071, Press = -0.484370195839726 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 -13151.058 -13151.058 -13293.093 -13293.093 274.77653 274.77653 67247.35 67247.35 318.8669 318.8669 28000 -13148.355 -13148.355 -13289.703 -13289.703 273.44719 273.44719 67235.613 67235.613 717.24627 717.24627 Loop time of 467.305 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.807 hours/ns, 2.140 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 466.2 | 466.2 | 466.2 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1639 | 0.1639 | 0.1639 | 0.0 | 0.04 Output | 0.00022527 | 0.00022527 | 0.00022527 | 0.0 | 0.00 Modify | 0.83026 | 0.83026 | 0.83026 | 0.0 | 0.18 Other | | 0.1069 | | | 0.02 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: 323530.0 ave 323530 max 323530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323530 Ave neighs/atom = 80.882500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.083101409147, Press = -0.439531140112757 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 -13148.355 -13148.355 -13289.703 -13289.703 273.44719 273.44719 67235.613 67235.613 717.24627 717.24627 29000 -13154.572 -13154.572 -13294.057 -13294.057 269.84354 269.84354 67193.069 67193.069 862.72691 862.72691 Loop time of 434.2 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.611 hours/ns, 2.303 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 | 433.2 | 433.2 | 433.2 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15266 | 0.15266 | 0.15266 | 0.0 | 0.04 Output | 0.00017654 | 0.00017654 | 0.00017654 | 0.0 | 0.00 Modify | 0.74249 | 0.74249 | 0.74249 | 0.0 | 0.17 Other | | 0.1017 | | | 0.02 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: 323656.0 ave 323656 max 323656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323656 Ave neighs/atom = 80.914000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.111574533939, Press = -0.405170579043809 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 -13154.572 -13154.572 -13294.057 -13294.057 269.84354 269.843 67501.023 67501.023 191.86997 191.86997 30000 -13088.374 -13088.374 -13257.788 -13257.788 327.74243 327.74243 67524.715 67524.715 139.83537 139.83537 Loop time of 411.904 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.418 hours/ns, 2.428 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 | 410.94 | 410.94 | 410.94 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14673 | 0.14673 | 0.14673 | 0.0 | 0.04 Output | 0.0001774 | 0.0001774 | 0.0001774 | 0.0 | 0.00 Modify | 0.71543 | 0.71543 | 0.71543 | 0.0 | 0.17 Other | | 0.09866 | | | 0.02 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: 322924.0 ave 322924 max 322924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322924 Ave neighs/atom = 80.731000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.470942107248, Press = -0.538528111675243 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 -13088.374 -13088.374 -13257.788 -13257.788 327.74243 327.74243 67524.715 67524.715 139.83537 139.83537 31000 -13084.167 -13084.167 -13256.511 -13256.511 333.41035 333.41035 67561.306 67561.306 -126.35663 -126.35663 Loop time of 403.053 on 1 procs for 1000 steps with 4000 atoms Performance: 0.214 ns/day, 111.959 hours/ns, 2.481 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 | 402.12 | 402.12 | 402.12 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14542 | 0.14542 | 0.14542 | 0.0 | 0.04 Output | 0.00022518 | 0.00022518 | 0.00022518 | 0.0 | 0.00 Modify | 0.69341 | 0.69341 | 0.69341 | 0.0 | 0.17 Other | | 0.09595 | | | 0.02 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: 323012.0 ave 323012 max 323012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323012 Ave neighs/atom = 80.753000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.415006701577, Press = 0.863356936480794 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 -13084.167 -13084.167 -13256.511 -13256.511 333.41035 333.41035 67561.306 67561.306 -126.35663 -126.35663 32000 -13088.589 -13088.589 -13261.579 -13261.579 334.66199 334.66199 67446.107 67446.107 826.00136 826.00136 Loop time of 451.621 on 1 procs for 1000 steps with 4000 atoms Performance: 0.191 ns/day, 125.450 hours/ns, 2.214 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 | 450.52 | 450.52 | 450.52 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16018 | 0.16018 | 0.16018 | 0.0 | 0.04 Output | 0.00017847 | 0.00017847 | 0.00017847 | 0.0 | 0.00 Modify | 0.83571 | 0.83571 | 0.83571 | 0.0 | 0.19 Other | | 0.1046 | | | 0.02 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: 322874.0 ave 322874 max 322874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322874 Ave neighs/atom = 80.718500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.460226046826, Press = -1.36856913192992 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 -13088.589 -13088.589 -13261.579 -13261.579 334.66199 334.66199 67446.107 67446.107 826.00136 826.00136 33000 -13085.13 -13085.13 -13255.802 -13255.802 330.17643 330.17643 67632.264 67632.264 -857.63683 -857.63683 Loop time of 402.444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.790 hours/ns, 2.485 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 401.5 | 401.5 | 401.5 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14648 | 0.14648 | 0.14648 | 0.0 | 0.04 Output | 0.00023328 | 0.00023328 | 0.00023328 | 0.0 | 0.00 Modify | 0.69718 | 0.69718 | 0.69718 | 0.0 | 0.17 Other | | 0.09615 | | | 0.02 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: 323220.0 ave 323220 max 323220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323220 Ave neighs/atom = 80.805000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.563403232661, Press = 0.0362302382809514 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 -13085.13 -13085.13 -13255.802 -13255.802 330.17643 330.17643 67632.264 67632.264 -857.63683 -857.63683 34000 -13086.727 -13086.727 -13260.137 -13260.137 335.47407 335.47407 67460.49 67460.49 832.8888 832.8888 Loop time of 418.218 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 116.172 hours/ns, 2.391 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 | 417.24 | 417.24 | 417.24 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.04 Output | 0.00021028 | 0.00021028 | 0.00021028 | 0.0 | 0.00 Modify | 0.72675 | 0.72675 | 0.72675 | 0.0 | 0.17 Other | | 0.09942 | | | 0.02 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: 322774.0 ave 322774 max 322774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322774 Ave neighs/atom = 80.693500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.620739341372, Press = 0.0844893933840628 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 -13086.727 -13086.727 -13260.137 -13260.137 335.47407 335.47407 67460.49 67460.49 832.8888 832.8888 35000 -13089.254 -13089.254 -13261.948 -13261.948 334.0871 334.0871 67584.939 67584.939 -797.84415 -797.84415 Loop time of 402.044 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.679 hours/ns, 2.487 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 | 401.11 | 401.11 | 401.11 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14282 | 0.14282 | 0.14282 | 0.0 | 0.04 Output | 0.00017461 | 0.00017461 | 0.00017461 | 0.0 | 0.00 Modify | 0.69197 | 0.69197 | 0.69197 | 0.0 | 0.17 Other | | 0.09765 | | | 0.02 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: 323282.0 ave 323282 max 323282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323282 Ave neighs/atom = 80.820500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.702615417555, Press = -0.858990933967377 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 -13089.254 -13089.254 -13261.948 -13261.948 334.0871 334.0871 67584.939 67584.939 -797.84415 -797.84415 36000 -13088.407 -13088.407 -13258.523 -13258.523 329.10035 329.10035 67482.483 67482.483 610.73331 610.73331 Loop time of 429.939 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.427 hours/ns, 2.326 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 | 428.87 | 428.87 | 428.87 | 0.0 | 99.75 Neigh | 0.052974 | 0.052974 | 0.052974 | 0.0 | 0.01 Comm | 0.15757 | 0.15757 | 0.15757 | 0.0 | 0.04 Output | 0.00017844 | 0.00017844 | 0.00017844 | 0.0 | 0.00 Modify | 0.75812 | 0.75812 | 0.75812 | 0.0 | 0.18 Other | | 0.1006 | | | 0.02 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: 323210.0 ave 323210 max 323210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323210 Ave neighs/atom = 80.802500 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.722426336841, Press = 1.63024319319945 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 -13088.407 -13088.407 -13258.523 -13258.523 329.10035 329.10035 67482.483 67482.483 610.73331 610.73331 37000 -13086.969 -13086.969 -13259.545 -13259.545 333.86059 333.86059 67524.796 67524.796 34.911361 34.911361 Loop time of 394.309 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.530 hours/ns, 2.536 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 | 393.4 | 393.4 | 393.4 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14122 | 0.14122 | 0.14122 | 0.0 | 0.04 Output | 0.00017606 | 0.00017606 | 0.00017606 | 0.0 | 0.00 Modify | 0.67296 | 0.67296 | 0.67296 | 0.0 | 0.17 Other | | 0.09652 | | | 0.02 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: 323124.0 ave 323124 max 323124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323124 Ave neighs/atom = 80.781000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.727323362723, Press = -1.65830197300272 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 -13086.969 -13086.969 -13259.545 -13259.545 333.86059 333.86059 67524.796 67524.796 34.911361 34.911361 38000 -13090.221 -13090.221 -13261.332 -13261.332 331.02514 331.02514 67537.138 67537.138 -146.32557 -146.32557 Loop time of 393.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.330 hours/ns, 2.541 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 | 392.68 | 392.68 | 392.68 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1408 | 0.1408 | 0.1408 | 0.0 | 0.04 Output | 0.00017798 | 0.00017798 | 0.00017798 | 0.0 | 0.00 Modify | 0.6724 | 0.6724 | 0.6724 | 0.0 | 0.17 Other | | 0.09559 | | | 0.02 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: 323052.0 ave 323052 max 323052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323052 Ave neighs/atom = 80.763000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.702332332461, Press = 0.608189891179857 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 -13090.221 -13090.221 -13261.332 -13261.332 331.02514 331.02514 67537.138 67537.138 -146.32557 -146.32557 39000 -13082.944 -13082.944 -13259.779 -13259.779 342.09822 342.09822 67539.228 67539.228 -10.899478 -10.899478 Loop time of 392.765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.101 hours/ns, 2.546 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 | 391.85 | 391.85 | 391.85 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14172 | 0.14172 | 0.14172 | 0.0 | 0.04 Output | 0.00017976 | 0.00017976 | 0.00017976 | 0.0 | 0.00 Modify | 0.67293 | 0.67293 | 0.67293 | 0.0 | 0.17 Other | | 0.0961 | | | 0.02 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: 322870.0 ave 322870 max 322870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322870 Ave neighs/atom = 80.717500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.734503947682, Press = -0.677654248491373 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 -13082.944 -13082.944 -13259.779 -13259.779 342.09822 342.09822 67539.228 67539.228 -10.899478 -10.899478 40000 -13089.781 -13089.781 -13259.978 -13259.978 329.25601 329.25601 67541.458 67541.458 -180.82444 -180.82444 Loop time of 394.177 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.494 hours/ns, 2.537 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 393.27 | 393.27 | 393.27 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14055 | 0.14055 | 0.14055 | 0.0 | 0.04 Output | 0.00017733 | 0.00017733 | 0.00017733 | 0.0 | 0.00 Modify | 0.67184 | 0.67184 | 0.67184 | 0.0 | 0.17 Other | | 0.09716 | | | 0.02 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: 322932.0 ave 322932 max 322932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322932 Ave neighs/atom = 80.733000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.793354863314, Press = 0.261652196571917 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 -13089.781 -13089.781 -13259.978 -13259.978 329.25601 329.25601 67541.458 67541.458 -180.82444 -180.82444 41000 -13091.247 -13091.247 -13264.482 -13264.482 335.13412 335.13412 67449.12 67449.12 618.81425 618.81425 Loop time of 393.849 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.402 hours/ns, 2.539 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 | 392.94 | 392.94 | 392.94 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14048 | 0.14048 | 0.14048 | 0.0 | 0.04 Output | 0.00025003 | 0.00025003 | 0.00025003 | 0.0 | 0.00 Modify | 0.67403 | 0.67403 | 0.67403 | 0.0 | 0.17 Other | | 0.0958 | | | 0.02 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: 323048.0 ave 323048 max 323048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323048 Ave neighs/atom = 80.762000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.819889701489, Press = -0.359397248322982 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 -13091.247 -13091.247 -13264.482 -13264.482 335.13412 335.13412 67449.12 67449.12 618.81425 618.81425 42000 -13086.766 -13086.766 -13257.004 -13257.004 329.33744 329.33744 67658.349 67658.349 -1320.5703 -1320.5703 Loop time of 392.925 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.146 hours/ns, 2.545 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 | 392.02 | 392.02 | 392.02 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14032 | 0.14032 | 0.14032 | 0.0 | 0.04 Output | 0.00017912 | 0.00017912 | 0.00017912 | 0.0 | 0.00 Modify | 0.66672 | 0.66672 | 0.66672 | 0.0 | 0.17 Other | | 0.0966 | | | 0.02 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: 323142.0 ave 323142 max 323142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323142 Ave neighs/atom = 80.785500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.770109212047, Press = 0.0243376675369605 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 -13086.766 -13086.766 -13257.004 -13257.004 329.33744 329.33744 67658.349 67658.349 -1320.5703 -1320.5703 43000 -13092.723 -13092.723 -13261.806 -13261.806 327.10326 327.10326 67403.08 67403.08 1207.0617 1207.0617 Loop time of 392.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.061 hours/ns, 2.547 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 391.72 | 391.72 | 391.72 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13933 | 0.13933 | 0.13933 | 0.0 | 0.04 Output | 0.00017717 | 0.00017717 | 0.00017717 | 0.0 | 0.00 Modify | 0.66666 | 0.66666 | 0.66666 | 0.0 | 0.17 Other | | 0.09627 | | | 0.02 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: 322610.0 ave 322610 max 322610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322610 Ave neighs/atom = 80.652500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.769802516015, Press = 0.177499139191519 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 -13092.723 -13092.723 -13261.806 -13261.806 327.10326 327.10326 67403.08 67403.08 1207.0617 1207.0617 44000 -13084.712 -13084.712 -13257.228 -13257.228 333.74361 333.74361 67603.445 67603.445 -700.37074 -700.37074 Loop time of 393.4 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.278 hours/ns, 2.542 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 | 392.49 | 392.49 | 392.49 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14092 | 0.14092 | 0.14092 | 0.0 | 0.04 Output | 0.0001779 | 0.0001779 | 0.0001779 | 0.0 | 0.00 Modify | 0.67257 | 0.67257 | 0.67257 | 0.0 | 0.17 Other | | 0.09565 | | | 0.02 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: 323252.0 ave 323252 max 323252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323252 Ave neighs/atom = 80.813000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.720412053089, Press = -0.685059193793764 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 -13084.712 -13084.712 -13257.228 -13257.228 333.74361 333.74361 67603.445 67603.445 -700.37074 -700.37074 45000 -13089.601 -13089.601 -13260.362 -13260.362 330.34771 330.34771 67502.492 67502.492 249.33437 249.33437 Loop time of 396.754 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 110.209 hours/ns, 2.520 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 | 395.83 | 395.83 | 395.83 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14208 | 0.14208 | 0.14208 | 0.0 | 0.04 Output | 0.00018025 | 0.00018025 | 0.00018025 | 0.0 | 0.00 Modify | 0.68101 | 0.68101 | 0.68101 | 0.0 | 0.17 Other | | 0.09632 | | | 0.02 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: 322686.0 ave 322686 max 322686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322686 Ave neighs/atom = 80.671500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.710201743779, Press = 0.444703518884428 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 -13089.601 -13089.601 -13260.362 -13260.362 330.34771 330.34771 67502.492 67502.492 249.33437 249.33437 46000 -13080.659 -13080.659 -13256.952 -13256.952 341.05159 341.05159 67536.749 67536.749 182.17183 182.17183 Loop time of 427.896 on 1 procs for 1000 steps with 4000 atoms Performance: 0.202 ns/day, 118.860 hours/ns, 2.337 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 | 426.89 | 426.89 | 426.89 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15334 | 0.15334 | 0.15334 | 0.0 | 0.04 Output | 0.00021826 | 0.00021826 | 0.00021826 | 0.0 | 0.00 Modify | 0.75226 | 0.75226 | 0.75226 | 0.0 | 0.18 Other | | 0.1013 | | | 0.02 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: 323062.0 ave 323062 max 323062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323062 Ave neighs/atom = 80.765500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746587943353, Press = -0.366928930398113 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 -13080.659 -13080.659 -13256.952 -13256.952 341.05159 341.05159 67536.749 67536.749 182.17183 182.17183 47000 -13088.147 -13088.147 -13259.999 -13259.999 332.45868 332.45868 67585.619 67585.619 -724.43191 -724.43191 Loop time of 395.017 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.727 hours/ns, 2.532 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 | 394.11 | 394.11 | 394.11 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13962 | 0.13962 | 0.13962 | 0.0 | 0.04 Output | 0.0001773 | 0.0001773 | 0.0001773 | 0.0 | 0.00 Modify | 0.67344 | 0.67344 | 0.67344 | 0.0 | 0.17 Other | | 0.09594 | | | 0.02 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: 322928.0 ave 322928 max 322928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322928 Ave neighs/atom = 80.732000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782792377814, Press = 0.140336776824105 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 -13088.147 -13088.147 -13259.999 -13259.999 332.45868 332.45868 67585.619 67585.619 -724.43191 -724.43191 48000 -13085.69 -13085.69 -13256.731 -13256.731 330.88998 330.88998 67409.18 67409.18 1606.2983 1606.2983 Loop time of 413.34 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.817 hours/ns, 2.419 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 | 412.37 | 412.37 | 412.37 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14768 | 0.14768 | 0.14768 | 0.0 | 0.04 Output | 0.00017655 | 0.00017655 | 0.00017655 | 0.0 | 0.00 Modify | 0.72268 | 0.72268 | 0.72268 | 0.0 | 0.17 Other | | 0.09874 | | | 0.02 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: 322794.0 ave 322794 max 322794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322794 Ave neighs/atom = 80.698500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776586874673, Press = -0.393474372044366 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 -13085.69 -13085.69 -13256.731 -13256.731 330.88998 330.88998 67409.18 67409.18 1606.2983 1606.2983 49000 -13093.904 -13093.904 -13262.184 -13262.184 325.54772 325.54772 67654.828 67654.828 -1582.2971 -1582.2971 Loop time of 393.271 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.242 hours/ns, 2.543 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 | 392.36 | 392.36 | 392.36 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1405 | 0.1405 | 0.1405 | 0.0 | 0.04 Output | 0.00017678 | 0.00017678 | 0.00017678 | 0.0 | 0.00 Modify | 0.67027 | 0.67027 | 0.67027 | 0.0 | 0.17 Other | | 0.09579 | | | 0.02 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: 323314.0 ave 323314 max 323314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323314 Ave neighs/atom = 80.828500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.777604385861, Press = -0.214829474199124 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 -13093.904 -13093.904 -13262.184 -13262.184 325.54772 325.54772 67654.828 67654.828 -1582.2971 -1582.2971 50000 -13087.577 -13087.577 -13258.48 -13258.48 330.62508 330.62508 67442.759 67442.759 1024.4303 1024.4303 Loop time of 392.254 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 108.959 hours/ns, 2.549 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 | 391.34 | 391.34 | 391.34 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14221 | 0.14221 | 0.14221 | 0.0 | 0.04 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.67167 | 0.67167 | 0.67167 | 0.0 | 0.17 Other | | 0.09494 | | | 0.02 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: 322592.0 ave 322592 max 322592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322592 Ave neighs/atom = 80.648000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.73204715619, Press = 0.286061490959661 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 -13087.577 -13087.577 -13258.48 -13258.48 330.62508 330.62508 67442.759 67442.759 1024.4303 1024.4303 51000 -13091.356 -13091.356 -13260.312 -13260.312 326.85772 326.85772 67538.238 67538.238 -222.94938 -222.94938 Loop time of 423.321 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.589 hours/ns, 2.362 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 | 422.32 | 422.32 | 422.32 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15027 | 0.15027 | 0.15027 | 0.0 | 0.04 Output | 0.00017902 | 0.00017902 | 0.00017902 | 0.0 | 0.00 Modify | 0.74753 | 0.74753 | 0.74753 | 0.0 | 0.18 Other | | 0.09992 | | | 0.02 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: 323342.0 ave 323342 max 323342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323342 Ave neighs/atom = 80.835500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.719850248661, Press = -0.283466181183472 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 -13091.356 -13091.356 -13260.312 -13260.312 326.85772 326.85772 67538.238 67538.238 -222.94938 -222.94938 52000 -13084.793 -13084.793 -13254.619 -13254.619 328.54068 328.54068 67554.614 67554.614 98.788659 98.788659 Loop time of 400.231 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.175 hours/ns, 2.499 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 | 399.3 | 399.3 | 399.3 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14442 | 0.14442 | 0.14442 | 0.0 | 0.04 Output | 0.00017835 | 0.00017835 | 0.00017835 | 0.0 | 0.00 Modify | 0.68769 | 0.68769 | 0.68769 | 0.0 | 0.17 Other | | 0.09549 | | | 0.02 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: 322908.0 ave 322908 max 322908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322908 Ave neighs/atom = 80.727000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.696083618266, Press = -0.00665594251380929 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 : 52000 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 52000 -13084.793 -13084.793 -13254.619 -13254.619 328.54068 328.54068 67554.614 67554.614 98.788659 98.788659 53000 -13086.941 -13086.941 -13257.923 -13257.923 330.77649 330.77649 67540.776 67540.776 -6.7759066 -6.7759066 Loop time of 426.918 on 1 procs for 1000 steps with 4000 atoms Performance: 0.202 ns/day, 118.588 hours/ns, 2.342 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 | 425.91 | 425.91 | 425.91 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15435 | 0.15435 | 0.15435 | 0.0 | 0.04 Output | 0.0001754 | 0.0001754 | 0.0001754 | 0.0 | 0.00 Modify | 0.75635 | 0.75635 | 0.75635 | 0.0 | 0.18 Other | | 0.1015 | | | 0.02 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: 323002.0 ave 323002 max 323002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323002 Ave neighs/atom = 80.750500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.713944698875, Press = -0.0612679090144958 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 : 53000 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 53000 -13086.941 -13086.941 -13257.923 -13257.923 330.77649 330.77649 67540.776 67540.776 -6.7759066 -6.7759066 54000 -13084.443 -13084.443 -13258.924 -13258.924 337.54458 337.54458 67514.06 67514.06 270.82962 270.82962 Loop time of 397.484 on 1 procs for 1000 steps with 4000 atoms Performance: 0.217 ns/day, 110.412 hours/ns, 2.516 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 | 396.57 | 396.57 | 396.57 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14118 | 0.14118 | 0.14118 | 0.0 | 0.04 Output | 0.0001776 | 0.0001776 | 0.0001776 | 0.0 | 0.00 Modify | 0.68165 | 0.68165 | 0.68165 | 0.0 | 0.17 Other | | 0.09588 | | | 0.02 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: 322990.0 ave 322990 max 322990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322990 Ave neighs/atom = 80.747500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.770154707646, Press = -0.216935815955366 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 : 54000 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 54000 -13084.443 -13084.443 -13258.924 -13258.924 337.54458 337.54458 67514.06 67514.06 270.82962 270.82962 55000 -13084.449 -13084.449 -13258.598 -13258.598 336.90262 336.90262 67590.286 67590.286 -545.24873 -545.24873 Loop time of 399.849 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.069 hours/ns, 2.501 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 | 398.92 | 398.92 | 398.92 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14227 | 0.14227 | 0.14227 | 0.0 | 0.04 Output | 0.00017884 | 0.00017884 | 0.00017884 | 0.0 | 0.00 Modify | 0.68866 | 0.68866 | 0.68866 | 0.0 | 0.17 Other | | 0.09663 | | | 0.02 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: 323040.0 ave 323040 max 323040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323040 Ave neighs/atom = 80.760000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.78369876487, Press = -0.202691642583036 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 : 55000 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 55000 -13084.449 -13084.449 -13258.598 -13258.598 336.90262 336.90262 67590.286 67590.286 -545.24873 -545.24873 56000 -13087.802 -13087.802 -13261.089 -13261.089 335.23534 335.23534 67491.269 67491.269 280.17218 280.17218 Loop time of 393.748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.375 hours/ns, 2.540 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 | 392.84 | 392.84 | 392.84 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14169 | 0.14169 | 0.14169 | 0.0 | 0.04 Output | 0.00048309 | 0.00048309 | 0.00048309 | 0.0 | 0.00 Modify | 0.67115 | 0.67115 | 0.67115 | 0.0 | 0.17 Other | | 0.09583 | | | 0.02 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: 322678.0 ave 322678 max 322678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322678 Ave neighs/atom = 80.669500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836621237833, Press = 0.155756785781437 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 : 56000 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 56000 -13087.802 -13087.802 -13261.089 -13261.089 335.23534 335.23534 67491.269 67491.269 280.17218 280.17218 57000 -13081.106 -13081.106 -13255.097 -13255.097 336.59708 336.59708 67596.661 67596.661 -336.05098 -336.05098 Loop time of 414.006 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 115.002 hours/ns, 2.415 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 | 413.04 | 413.04 | 413.04 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14722 | 0.14722 | 0.14722 | 0.0 | 0.04 Output | 0.0002818 | 0.0002818 | 0.0002818 | 0.0 | 0.00 Modify | 0.72069 | 0.72069 | 0.72069 | 0.0 | 0.17 Other | | 0.09819 | | | 0.02 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: 323110.0 ave 323110 max 323110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323110 Ave neighs/atom = 80.777500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867266821714, Press = -0.383534446450274 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 : 57000 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 57000 -13081.106 -13081.106 -13255.097 -13255.097 336.59708 336.59708 67596.661 67596.661 -336.05098 -336.05098 58000 -13088.602 -13088.602 -13260.525 -13260.525 332.59675 332.59675 67525.097 67525.097 -27.620165 -27.620165 Loop time of 418.123 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 116.145 hours/ns, 2.392 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 | 417.13 | 417.13 | 417.13 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1496 | 0.1496 | 0.1496 | 0.0 | 0.04 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.73904 | 0.73904 | 0.73904 | 0.0 | 0.18 Other | | 0.1002 | | | 0.02 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: 322930.0 ave 322930 max 322930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322930 Ave neighs/atom = 80.732500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897322952261, Press = 0.403677338323472 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 : 58000 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 58000 -13088.602 -13088.602 -13260.525 -13260.525 332.59675 332.59675 67525.097 67525.097 -27.620165 -27.620165 59000 -13086.468 -13086.468 -13256.638 -13256.638 329.20457 329.20457 67530.761 67530.761 249.07894 249.07894 Loop time of 393.215 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.227 hours/ns, 2.543 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 392.31 | 392.31 | 392.31 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14151 | 0.14151 | 0.14151 | 0.0 | 0.04 Output | 0.00017867 | 0.00017867 | 0.00017867 | 0.0 | 0.00 Modify | 0.67098 | 0.67098 | 0.67098 | 0.0 | 0.17 Other | | 0.09656 | | | 0.02 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: 322976.0 ave 322976 max 322976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322976 Ave neighs/atom = 80.744000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919852463491, Press = -0.60237271326883 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 : 59000 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 59000 -13086.468 -13086.468 -13256.638 -13256.638 329.20457 329.20457 67530.761 67530.761 249.07894 249.07894 60000 -13089.65 -13089.65 -13261.893 -13261.893 333.21485 333.21485 67556.69 67556.69 -451.0894 -451.0894 Loop time of 393.086 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.191 hours/ns, 2.544 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 392.18 | 392.18 | 392.18 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14097 | 0.14097 | 0.14097 | 0.0 | 0.04 Output | 0.00024038 | 0.00024038 | 0.00024038 | 0.0 | 0.00 Modify | 0.67072 | 0.67072 | 0.67072 | 0.0 | 0.17 Other | | 0.09653 | | | 0.02 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: 323018.0 ave 323018 max 323018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323018 Ave neighs/atom = 80.754500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929998101677, Press = 0.3297092239368 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 : 60000 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 60000 -13089.65 -13089.65 -13261.893 -13261.893 333.21485 333.21485 67556.69 67556.69 -451.0894 -451.0894 61000 -13084.038 -13084.038 -13256.723 -13256.723 334.07094 334.07094 67474.586 67474.586 881.80305 881.80305 Loop time of 393.544 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.318 hours/ns, 2.541 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 392.63 | 392.63 | 392.63 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14184 | 0.14184 | 0.14184 | 0.0 | 0.04 Output | 0.0001782 | 0.0001782 | 0.0001782 | 0.0 | 0.00 Modify | 0.67388 | 0.67388 | 0.67388 | 0.0 | 0.17 Other | | 0.09542 | | | 0.02 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: 322900.0 ave 322900 max 322900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322900 Ave neighs/atom = 80.725000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.912246348926, Press = -0.650064745767101 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 : 61000 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 61000 -13084.038 -13084.038 -13256.723 -13256.723 334.07094 334.07094 67474.586 67474.586 881.80305 881.80305 62000 -13089.582 -13089.582 -13260.356 -13260.356 330.37394 330.37394 67645.936 67645.936 -1378.7511 -1378.7511 Loop time of 398.353 on 1 procs for 1000 steps with 4000 atoms Performance: 0.217 ns/day, 110.654 hours/ns, 2.510 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 | 397.43 | 397.43 | 397.43 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14274 | 0.14274 | 0.14274 | 0.0 | 0.04 Output | 0.0001754 | 0.0001754 | 0.0001754 | 0.0 | 0.00 Modify | 0.68424 | 0.68424 | 0.68424 | 0.0 | 0.17 Other | | 0.09694 | | | 0.02 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: 323198.0 ave 323198 max 323198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323198 Ave neighs/atom = 80.799500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.912482886725, Press = 0.37402843088474 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 : 62000 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 62000 -13089.582 -13089.582 -13260.356 -13260.356 330.37394 330.37394 67645.936 67645.936 -1378.7511 -1378.7511 63000 -13086.005 -13086.005 -13260.955 -13260.955 338.45212 338.45212 67494.128 67494.128 363.76237 363.76237 Loop time of 394.282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.523 hours/ns, 2.536 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 | 393.37 | 393.37 | 393.37 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14016 | 0.14016 | 0.14016 | 0.0 | 0.04 Output | 0.00017888 | 0.00017888 | 0.00017888 | 0.0 | 0.00 Modify | 0.67139 | 0.67139 | 0.67139 | 0.0 | 0.17 Other | | 0.0955 | | | 0.02 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: 322804.0 ave 322804 max 322804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322804 Ave neighs/atom = 80.701000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923160660017, Press = -0.175460691840833 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 : 63000 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 63000 -13086.005 -13086.005 -13260.955 -13260.955 338.45212 338.45212 67494.128 67494.128 363.76237 363.76237 64000 -13087.902 -13087.902 -13260.266 -13260.266 333.44931 333.44931 67580.951 67580.951 -622.98087 -622.98087 Loop time of 393.272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.242 hours/ns, 2.543 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 | 392.37 | 392.37 | 392.37 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14011 | 0.14011 | 0.14011 | 0.0 | 0.04 Output | 0.00017662 | 0.00017662 | 0.00017662 | 0.0 | 0.00 Modify | 0.66794 | 0.66794 | 0.66794 | 0.0 | 0.17 Other | | 0.09579 | | | 0.02 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: 323092.0 ave 323092 max 323092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323092 Ave neighs/atom = 80.773000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933114173131, Press = -0.140477243759967 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 : 64000 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 64000 -13087.902 -13087.902 -13260.266 -13260.266 333.44931 333.44931 67580.951 67580.951 -622.98087 -622.98087 65000 -13084.725 -13084.725 -13260.34 -13260.34 339.74013 339.74013 67469.33 67469.33 705.65214 705.65214 Loop time of 392.287 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 108.969 hours/ns, 2.549 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 | 391.38 | 391.38 | 391.38 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14109 | 0.14109 | 0.14109 | 0.0 | 0.04 Output | 0.00017846 | 0.00017846 | 0.00017846 | 0.0 | 0.00 Modify | 0.66832 | 0.66832 | 0.66832 | 0.0 | 0.17 Other | | 0.09479 | | | 0.02 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: 322844.0 ave 322844 max 322844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322844 Ave neighs/atom = 80.711000 Neighbor list builds = 0 Dangerous builds = 0 67532.1007279611 LAMMPS calculation completed