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 = 5.4293903 5.4293903 5.4293903 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.293903 54.293903 54.293903) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.293903 54.293903 54.293903) create_atoms CPU = 0.006 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 160049.077947714 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_751442731010_000#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 = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.070 | 5.070 | 5.070 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36691.725 -36691.725 -36994.828 -36994.828 293.15 293.15 160049.08 160049.08 2022.788 2022.788 1000 -36360.362 -36360.362 -36672.398 -36672.398 301.78999 301.78999 160919.48 160919.48 685.85769 685.85769 Loop time of 161.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.534 ns/day, 44.967 hours/ns, 6.177 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 | 160.07 | 160.07 | 160.07 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2154 | 0.2154 | 0.2154 | 0.0 | 0.13 Output | 0.0003082 | 0.0003082 | 0.0003082 | 0.0 | 0.00 Modify | 1.4259 | 1.4259 | 1.4259 | 0.0 | 0.88 Other | | 0.1696 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34.000000 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 = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.454 | 5.454 | 5.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36360.362 -36360.362 -36672.398 -36672.398 301.78999 301.78999 160919.48 160919.48 685.85769 685.85769 2000 -36391.652 -36391.652 -36689.782 -36689.782 288.34083 288.34083 160917.2 160917.2 493.29288 493.29288 Loop time of 176.972 on 1 procs for 1000 steps with 8000 atoms Performance: 0.488 ns/day, 49.159 hours/ns, 5.651 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 | 175.05 | 175.05 | 175.05 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22195 | 0.22195 | 0.22195 | 0.0 | 0.13 Output | 0.00026252 | 0.00026252 | 0.00026252 | 0.0 | 0.00 Modify | 1.5222 | 1.5222 | 1.5222 | 0.0 | 0.86 Other | | 0.1773 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 298560.0 ave 298560 max 298560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298560 Ave neighs/atom = 37.320000 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 = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.454 | 5.454 | 5.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36391.652 -36391.652 -36689.782 -36689.782 288.34083 288.34083 160917.2 160917.2 493.29288 493.29288 3000 -36376.689 -36376.689 -36670.727 -36670.727 284.38264 284.38264 160980.21 160980.21 15.341145 15.341145 Loop time of 181.994 on 1 procs for 1000 steps with 8000 atoms Performance: 0.475 ns/day, 50.554 hours/ns, 5.495 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 | 180.02 | 180.02 | 180.02 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23062 | 0.23062 | 0.23062 | 0.0 | 0.13 Output | 0.00026121 | 0.00026121 | 0.00026121 | 0.0 | 0.00 Modify | 1.5604 | 1.5604 | 1.5604 | 0.0 | 0.86 Other | | 0.1819 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 298040.0 ave 298040 max 298040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298040 Ave neighs/atom = 37.255000 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 = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.454 | 5.454 | 5.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36376.689 -36376.689 -36670.727 -36670.727 284.38264 284.38264 160980.21 160980.21 15.341145 15.341145 4000 -36384.053 -36384.053 -36679.533 -36679.533 285.77765 285.77765 161001.85 161001.85 28.512137 28.512137 Loop time of 177.401 on 1 procs for 1000 steps with 8000 atoms Performance: 0.487 ns/day, 49.278 hours/ns, 5.637 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 | 175.49 | 175.49 | 175.49 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22206 | 0.22206 | 0.22206 | 0.0 | 0.13 Output | 0.0002611 | 0.0002611 | 0.0002611 | 0.0 | 0.00 Modify | 1.5161 | 1.5161 | 1.5161 | 0.0 | 0.85 Other | | 0.1762 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 298612.0 ave 298612 max 298612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298612 Ave neighs/atom = 37.326500 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 = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.454 | 5.454 | 5.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36384.053 -36384.053 -36679.533 -36679.533 285.77765 285.77765 161001.85 161001.85 28.512137 28.512137 5000 -36382.569 -36382.569 -36692.793 -36692.793 300.03797 300.03797 161009.23 161009.23 -89.339796 -89.339796 Loop time of 182.535 on 1 procs for 1000 steps with 8000 atoms Performance: 0.473 ns/day, 50.704 hours/ns, 5.478 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 | 180.55 | 180.55 | 180.55 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22958 | 0.22958 | 0.22958 | 0.0 | 0.13 Output | 0.00026132 | 0.00026132 | 0.00026132 | 0.0 | 0.00 Modify | 1.5728 | 1.5728 | 1.5728 | 0.0 | 0.86 Other | | 0.1802 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 297768.0 ave 297768 max 297768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297768 Ave neighs/atom = 37.221000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.511759085758, Press = 225.346440087758 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.454 | 5.454 | 5.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36382.569 -36382.569 -36692.793 -36692.793 300.03797 300.03797 161009.23 161009.23 -89.339796 -89.339796 6000 -36379.189 -36379.189 -36680.401 -36680.401 291.3209 291.3209 161077.1 161077.1 -381.01131 -381.01131 Loop time of 181.077 on 1 procs for 1000 steps with 8000 atoms Performance: 0.477 ns/day, 50.299 hours/ns, 5.523 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 | 179.05 | 179.05 | 179.05 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2277 | 0.2277 | 0.2277 | 0.0 | 0.13 Output | 0.00022728 | 0.00022728 | 0.00022728 | 0.0 | 0.00 Modify | 1.6209 | 1.6209 | 1.6209 | 0.0 | 0.90 Other | | 0.1803 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 297614.0 ave 297614 max 297614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297614 Ave neighs/atom = 37.201750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.733197362859, Press = 19.221791059253 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.454 | 5.454 | 5.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36379.189 -36379.189 -36680.401 -36680.401 291.3209 291.3209 161077.1 161077.1 -381.01131 -381.01131 7000 -36386.063 -36386.063 -36684.793 -36684.793 288.92033 288.92033 161173.01 161173.01 -979.82079 -979.82079 Loop time of 181.378 on 1 procs for 1000 steps with 8000 atoms Performance: 0.476 ns/day, 50.383 hours/ns, 5.513 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 | 179.36 | 179.36 | 179.36 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22867 | 0.22867 | 0.22867 | 0.0 | 0.13 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 1.6042 | 1.6042 | 1.6042 | 0.0 | 0.88 Other | | 0.1825 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 297600.0 ave 297600 max 297600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297600 Ave neighs/atom = 37.200000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.096318929788, Press = 9.73116783587145 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.454 | 5.454 | 5.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36386.063 -36386.063 -36684.793 -36684.793 288.92033 288.92033 161173.01 161173.01 -979.82079 -979.82079 8000 -36376.928 -36376.928 -36687.085 -36687.085 299.9725 299.9725 161166.12 161166.12 -784.64077 -784.64077 Loop time of 180.255 on 1 procs for 1000 steps with 8000 atoms Performance: 0.479 ns/day, 50.071 hours/ns, 5.548 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 | 178.24 | 178.24 | 178.24 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22617 | 0.22617 | 0.22617 | 0.0 | 0.13 Output | 0.00022487 | 0.00022487 | 0.00022487 | 0.0 | 0.00 Modify | 1.6049 | 1.6049 | 1.6049 | 0.0 | 0.89 Other | | 0.1788 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 296972.0 ave 296972 max 296972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296972 Ave neighs/atom = 37.121500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.0869293294, Press = 3.42048930324022 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.454 | 5.454 | 5.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36376.928 -36376.928 -36687.085 -36687.085 299.9725 299.9725 161166.12 161166.12 -784.64077 -784.64077 9000 -36386.192 -36386.192 -36686.706 -36686.706 290.646 290.646 161066.63 161066.63 -475.39486 -475.39486 Loop time of 173.047 on 1 procs for 1000 steps with 8000 atoms Performance: 0.499 ns/day, 48.069 hours/ns, 5.779 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 | 171.15 | 171.15 | 171.15 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22044 | 0.22044 | 0.22044 | 0.0 | 0.13 Output | 0.00021968 | 0.00021968 | 0.00021968 | 0.0 | 0.00 Modify | 1.5048 | 1.5048 | 1.5048 | 0.0 | 0.87 Other | | 0.1716 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 296862.0 ave 296862 max 296862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296862 Ave neighs/atom = 37.107750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.089237229463, Press = 0.728318679342741 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.454 | 5.454 | 5.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36386.192 -36386.192 -36686.706 -36686.706 290.646 290.646 161066.63 161066.63 -475.39486 -475.39486 10000 -36378.769 -36378.769 -36681.751 -36681.751 293.03326 293.03326 161080.51 161080.51 -444.75797 -444.75797 Loop time of 179.385 on 1 procs for 1000 steps with 8000 atoms Performance: 0.482 ns/day, 49.829 hours/ns, 5.575 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 | 177.4 | 177.4 | 177.4 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22368 | 0.22368 | 0.22368 | 0.0 | 0.12 Output | 0.000226 | 0.000226 | 0.000226 | 0.0 | 0.00 Modify | 1.5793 | 1.5793 | 1.5793 | 0.0 | 0.88 Other | | 0.1788 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 297550.0 ave 297550 max 297550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297550 Ave neighs/atom = 37.193750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.130198826117, Press = -0.25124259288913 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.454 | 5.454 | 5.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36378.769 -36378.769 -36681.751 -36681.751 293.03326 293.03326 161080.51 161080.51 -444.75797 -444.75797 11000 -36377.044 -36377.044 -36683.634 -36683.634 296.52246 296.52246 161082.25 161082.25 -381.34978 -381.34978 Loop time of 176.595 on 1 procs for 1000 steps with 8000 atoms Performance: 0.489 ns/day, 49.054 hours/ns, 5.663 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg tme | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.57 | 180.57 | 180.57 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22945 | 0.22945 | 0.22945 | 0.0 | 0.13 Output | 0.00022041 | 0.00022041 | 0.00022041 | 0.0 | 0.00 Modify | 1.6214 | 1.6214 | 1.6214 | 0.0 | 0.89 Other | | 0.1834 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 298488.0 ave 298488 max 298488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298488 Ave neighs/atom = 37.311000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.189916060805, Press = 0.253962941377986 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.454 | 5.454 | 5.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36293.005 -36293.005 -36638.389 -36638.389 334.04302 334.04302 161177.86 161177.86 -242.95652 -242.95652 12000 -36299.756 -36299.756 -36647.78 -36647.78 336.5957 336.5957 161155.85 161155.85 -113.73265 -113.73265 Loop time of 181.439 on 1 procs for 1000 steps with 8000 atoms Performance: 0.476 ns/day, 50.400 hours/ns, 5.512 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 | 179.43 | 179.43 | 179.43 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2253 | 0.2253 | 0.2253 | 0.0 | 0.12 Output | 0.00030185 | 0.00030185 | 0.00030185 | 0.0 | 0.00 Modify | 1.6061 | 1.6061 | 1.6061 | 0.0 | 0.89 Other | | 0.1819 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 298230.0 ave 298230 max 298230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298230 Ave neighs/atom = 37.278750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420979875487, Press = 2.475376979445 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.454 | 5.454 | 5.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36299.756 -36299.756 -36647.78 -36647.78 336.5957 336.5957 161155.85 161155.85 -113.73265 -113.73265 13000 -36292.699 -36292.699 -36637.365 -36637.365 333.34843 333.34843 161039.03 161039.03 667.80581 667.80581 Loop time of 180.317 on 1 procs for 1000 steps with 8000 atoms Performance: 0.479 ns/day, 50.088 hours/ns, 5.546 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 | 178.34 | 178.34 | 178.34 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22389 | 0.22389 | 0.22389 | 0.0 | 0.12 Output | 0.00030207 | 0.00030207 | 0.00030207 | 0.0 | 0.00 Modify | 1.5751 | 1.5751 | 1.5751 | 0.0 | 0.87 Other | | 0.179 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 297892.0 ave 297892 max 297892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297892 Ave neighs/atom = 37.236500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.506112036769, Press = 0.806370874814512 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.454 | 5.454 | 5.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36292.699 -36292.699 -36637.365 -36637.365 333.34843 333.34843 161039.03 161039.03 667.80581 667.80581 14000 -36298.76 -36298.76 -36644.51 -36644.51 334.39658 334.39658 161197.17 161197.17 -366.27793 -366.27793 Loop time of 179.469 on 1 procs for 1000 steps with 8000 atoms Performance: 0.481 ns/day, 49.853 hours/ns, 5.572 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 | 177.47 | 177.47 | 177.47 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22463 | 0.22463 | 0.22463 | 0.0 | 0.13 Output | 0.00022273 | 0.00022273 | 0.00022273 | 0.0 | 0.00 Modify | 1.5907 | 1.5907 | 1.5907 | 0.0 | 0.89 Other | | 0.1798 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 299084.0 ave 299084 max 299084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299084 Ave neighs/atom = 37.385500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.46637984271, Press = -1.4196975855468 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.454 | 5.454 | 5.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36298.76 -36298.76 -36644.51 -36644.51 334.39658 334.39658 161197.17 161197.17 -366.27793 -366.27793 15000 -36297.361 -36297.361 -36636.317 -36636.317 327.82541 327.82541 161224.96 161224.96 -581.94392 -581.94392 Loop time of 176.862 on 1 procs for 1000 steps with 8000 atoms Performance: 0.489 ns/day, 49.128 hours/ns, 5.654 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 | 174.93 | 174.93 | 174.93 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22341 | 0.22341 | 0.22341 | 0.0 | 0.13 Output | 0.00022297 | 0.00022297 | 0.00022297 | 0.0 | 0.00 Modify | 1.5362 | 1.5362 | 1.5362 | 0.0 | 0.87 Other | | 0.1761 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 298140.0 ave 298140 max 298140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298140 Ave neighs/atom = 37.267500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.428091467574, Press = 2.67753106149565 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.454 | 5.454 | 5.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36297.361 -36297.361 -36636.317 -36636.317 327.82541 327.82541 161224.96 161224.96 -581.94392 -581.94392 16000 -36308.952 -36308.952 -36651.096 -36651.096 330.90888 330.90888 160962.52 160962.52 990.04253 990.04253 Loop time of 176.611 on 1 procs for 1000 steps with 8000 atoms Performance: 0.489 ns/day, 49.059 hours/ns, 5.662 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 | 174.67 | 174.67 | 174.67 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22201 | 0.22201 | 0.22201 | 0.0 | 0.13 Output | 0.00030009 | 0.00030009 | 0.00030009 | 0.0 | 0.00 Modify | 1.5374 | 1.5374 | 1.5374 | 0.0 | 0.87 Other | | 0.1761 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 298082.0 ave 298082 max 298082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298082 Ave neighs/atom = 37.260250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.289500177522, Press = 1.35179002093782 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.454 | 5.454 | 5.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36308.952 -36308.952 -36651.096 -36651.096 330.90888 330.90888 160962.52 160962.52 990.04253 990.04253 17000 -36293.921 -36293.921 -36644.374 -36644.374 338.94511 338.94511 161163.45 161163.45 -2.0156089 -2.0156089 Loop time of 172.208 on 1 procs for 1000 steps with 8000 atoms Performance: 0.502 ns/day, 47.835 hours/ns, 5.807 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 | 170.33 | 170.33 | 170.33 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21977 | 0.21977 | 0.21977 | 0.0 | 0.13 Output | 0.00030496 | 0.00030496 | 0.00030496 | 0.0 | 0.00 Modify | 1.4904 | 1.4904 | 1.4904 | 0.0 | 0.87 Other | | 0.1721 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 298862.0 ave 298862 max 298862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298862 Ave neighs/atom = 37.357750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.222708347375, Press = -1.4876896862252 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.454 | 5.454 | 5.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36293.921 -36293.921 -36644.374 -36644.374 338.94511 338.94511 161163.45 161163.45 -2.0156089 -2.0156089 18000 -36304.418 -36304.418 -36645.393 -36645.393 329.77879 329.77879 161215.55 161215.55 -564.5148 -564.5148 Loop time of 180.841 on 1 procs for 1000 steps with 8000 atoms Performance: 0.478 ns/day, 50.234 hours/ns, 5.530 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 | 178.84 | 178.84 | 178.84 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22555 | 0.22555 | 0.22555 | 0.0 | 0.12 Output | 0.00025769 | 0.00025769 | 0.00025769 | 0.0 | 0.00 Modify | 1.5934 | 1.5934 | 1.5934 | 0.0 | 0.88 Other | | 0.1804 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 297998.0 ave 297998 max 297998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297998 Ave neighs/atom = 37.249750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.21254994722, Press = 1.01661186997832 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.454 | 5.454 | 5.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36304.418 -36304.418 -36645.393 -36645.393 329.77879 329.77879 161215.55 161215.55 -564.5148 -564.5148 19000 -36294.028 -36294.028 -36638.785 -36638.785 333.43654 333.43654 161073.85 161073.85 425.8752 425.8752 Loop time of 175.485 on 1 procs for 1000 steps with 8000 atoms Performance: 0.492 ns/day, 48.746 hours/ns, 5.698 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 | 173.56 | 173.56 | 173.56 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22114 | 0.22114 | 0.22114 | 0.0 | 0.13 Output | 0.00023172 | 0.00023172 | 0.00023172 | 0.0 | 0.00 Modify | 1.5295 | 1.5295 | 1.5295 | 0.0 | 0.87 Other | | 0.1753 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 297782.0 ave 297782 max 297782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297782 Ave neighs/atom = 37.222750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.213394634722, Press = 0.955276791608135 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.883800000000001 pair build: full/bin/ghost stencil: full/ghost/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) = 5.454 | 5.454 | 5.454 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36294.028 -36294.028 -36638.785 -36638.785 333.43654 333.43654 161073.85 161073.85 425.8752 425.8752 20000 -36297.223 -36297.223 -36642.495 -36642.495 333.93429 333.93429 161100.64 161100.64 135.52233 135.52233 Loop time of 180.746 on 1 procs for 1000 steps with 8000 atoms Performance: 0.478 ns/day, 50.207 hours/ns, 5.533 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 | 178.73 | 178.73 | 178.73 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22869 | 0.22869 | 0.22869 | 0.0 | 0.13 Output | 0.00026984 | 0.00026984 | 0.00026984 | 0.0 | 0.00 Modify | 1.6025 | 1.6025 | 1.6025 | 0.0 | 0.89 Other | | 0.1833 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 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: 298826.0 ave 298826 max 298826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298826 Ave neighs/atom = 37.353250 Neighbor list builds = 0 Dangerous builds = 0 161135.514613286 LAMMPS calculation completed n completed