LAMMPS (23 Jun 2022) 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 = 4.08 4.08 4.08 Created orthogonal box = (0 0 0) to (40.8 40.8 40.8) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.8 40.8 40.8) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 67917.3119107017 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_112077942578_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11269.144 -11269.144 -11400 -11400 253.15 253.15 67917.312 67917.312 2057.9428 2057.9428 1000 -11155.369 -11155.369 -11286.316 -11286.316 253.32497 253.32497 68367.745 68367.745 1748.0235 1748.0235 Loop time of 387.366 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.602 hours/ns, 2.582 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 | 386.41 | 386.41 | 386.41 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19264 | 0.19264 | 0.19264 | 0.0 | 0.05 Output | 0.00024132 | 0.00024132 | 0.00024132 | 0.0 | 0.00 Modify | 0.65732 | 0.65732 | 0.65732 | 0.0 | 0.17 Other | | 0.1007 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11155.369 -11155.369 -11286.316 -11286.316 253.32497 253.32497 68367.745 68367.745 1748.0235 1748.0235 2000 -11149.31 -11149.31 -11282.836 -11282.836 258.31511 258.31511 68487.98 68487.98 161.29703 161.29703 Loop time of 430.816 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.671 hours/ns, 2.321 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 | 429.79 | 429.79 | 429.79 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18381 | 0.18381 | 0.18381 | 0.0 | 0.04 Output | 0.00023803 | 0.00023803 | 0.00023803 | 0.0 | 0.00 Modify | 0.74093 | 0.74093 | 0.74093 | 0.0 | 0.17 Other | | 0.1028 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7190 ave 7190 max 7190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549634 ave 549634 max 549634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549634 Ave neighs/atom = 137.4085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11149.31 -11149.31 -11282.836 -11282.836 258.31511 258.31511 68487.98 68487.98 161.29703 161.29703 3000 -11154.199 -11154.199 -11285.079 -11285.079 253.19591 253.19591 68490.966 68490.966 -47.92994 -47.92994 Loop time of 458.589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.386 hours/ns, 2.181 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 | 457.48 | 457.48 | 457.48 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19222 | 0.19222 | 0.19222 | 0.0 | 0.04 Output | 0.00027887 | 0.00027887 | 0.00027887 | 0.0 | 0.00 Modify | 0.80629 | 0.80629 | 0.80629 | 0.0 | 0.18 Other | | 0.1076 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549170 ave 549170 max 549170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549170 Ave neighs/atom = 137.2925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check ye max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11137.127 -11137.127 -11277.54 -11277.54 271.63813 271.63813 68543.518 68543.518 -508.68741 -508.68741 4000 -11139.411 -11139.411 -11278.584 -11278.584 269.2398 269.2398 68526.023 68526.023 -373.61192 -373.61192 Loop time of 454.279 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.189 hours/ns, 2.201 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 | 453.18 | 453.18 | 453.18 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19205 | 0.19205 | 0.19205 | 0.0 | 0.04 Output | 0.00023837 | 0.00023837 | 0.00023837 | 0.0 | 0.00 Modify | 0.80091 | 0.80091 | 0.80091 | 0.0 | 0.18 Other | | 0.1074 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549062 ave 549062 max 549062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549062 Ave neighs/atom = 137.2655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11139.411 -11139.411 -11278.584 -11278.584 269.2398 269.2398 68526.023 68526.023 -373.61192 -373.61192 5000 -11135.528 -11135.528 -11278.915 -11278.915 277.39115 277.39115 68461.483 68461.483 782.69847 782.69847 Loop time of 460.247 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.846 hours/ns, 2.173 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 | 459.13 | 459.13 | 459.13 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19502 | 0.19502 | 0.19502 | 0.0 | 0.04 Output | 0.00019023 | 0.00019023 | 0.00019023 | 0.0 | 0.00 Modify | 0.80795 | 0.80795 | 0.80795 | 0.0 | 0.18 Other | | 0.1088 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7235 ave 7235 max 7235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549202 ave 549202 max 549202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549202 Ave neighs/atom = 137.3005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 276.773195612645, Press = -131.412455519045 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11135.528 -11135.528 -11278.915 -11278.915 277.39115 277.39115 68461.483 68461.483 782.69847 782.69847 6000 -11133.711 -11133.711 -11276.699 -11276.699 276.61983 276.61983 68427.845 68427.845 1277.7364 1277.7364 Loop time of 456.022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.189 ns/day, 126.673 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 | 454.89 | 454.89 | 454.89 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19441 | 0.19441 | 0.19441 | 0.0 | 0.04 Output | 0.00023924 | 0.00023924 | 0.00023924 | 0.0 | 0.00 Modify | 0.83317 | 0.83317 | 0.83317 | 0.0 | 0.18 Other | | 0.1072 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549428 ave 549428 max 549428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549428 Ave neighs/atom = 137.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.156416897396, Press = 4.93979259752721 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11133.711 -11133.711 -11276.699 -11276.699 276.61983 276.61983 68427.845 68427.845 1277.7364 1277.7364 7000 -11137.303 -11137.303 -11278.245 -11278.245 272.66042 272.66042 68449.113 68449.113 741.13776 741.13776 Loop time of 458.565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.379 hours/ns, 2.181 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 | 457.43 | 457.43 | 457.43 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19286 | 0.19286 | 0.19286 | 0.0 | 0.04 Output | 0.00028522 | 0.00028522 | 0.00028522 | 0.0 | 0.00 Modify | 0.83264 | 0.83264 | 0.83264 | 0.0 | 0.18 Other | | 0.1087 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7250 ave 7250 max 7250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549304 ave 549304 max 549304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549304 Ave neighs/atom = 137.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.085942995868, Press = -6.63418968393148 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11137.303 -11137.303 -11278.245 -11278.245 272.66042 272.66042 68449.113 68449.113 741.13776 741.13776 8000 -11138.247 -11138.247 -11277.958 -11277.958 270.28208 270.28208 68491.637 68491.637 133.84338 133.84338 Loop time of 457.946 on 1 procs for 1000 steps with 4000 atoms Performance: 0.189 ns/day, 127.207 hours/ns, 2.184 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 | 456.82 | 456.82 | 456.82 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18888 | 0.18888 | 0.18888 | 0.0 | 0.04 Output | 0.00019372 | 0.00019372 | 0.00019372 | 0.0 | 0.00 Modify | 0.83014 | 0.83014 | 0.83014 | 0.0 | 0.18 Other | | 0.1075 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7116 ave 7116 max 7116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549350 ave 549350 max 549350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549350 Ave neighs/atom = 137.3375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.167080928245, Press = -16.1587750861303 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11138.247 -11138.247 -11277.958 -11277.958 270.28208 270.28208 68491.637 68491.637 133.84338 133.84338 9000 -11138.498 -11138.498 -11276.307 -11276.307 266.59997 266.59997 68545.143 68545.143 -630.89539 -630.89539 Loop time of 445.654 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.793 hours/ns, 2.244 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 | 444.56 | 444.56 | 444.56 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.185 | 0.185 | 0.185 | 0.0 | 0.04 Output | 0.00024753 | 0.00024753 | 0.00024753 | 0.0 | 0.00 Modify | 0.80255 | 0.80255 | 0.80255 | 0.0 | 0.18 Other | | 0.1063 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549094 ave 549094 max 549094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549094 Ave neighs/atom = 137.2735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.275199530352, Press = -9.0384823066311 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11138.498 -11138.498 -11276.307 -11276.307 266.59997 266.59997 68545.143 68545.143 -630.89539 -630.89539 10000 -11136.384 -11136.384 -11276.756 -11276.756 271.56015 271.56015 68564.417 68564.417 -906.62626 -906.62626 Loop time of 439.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.197 ns/day, 121.974 hours/ns, 2.277 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 | 438.02 | 438.02 | 438.02 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18496 | 0.18496 | 0.18496 | 0.0 | 0.04 Output | 0.00024371 | 0.00024371 | 0.00024371 | 0.0 | 0.00 Modify | 0.7952 | 0.7952 | 0.7952 | 0.0 | 0.18 Other | | 0.1051 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549092 ave 549092 max 549092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549092 Ave neighs/atom = 137.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.602632461548, Press = -4.10062256430234 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11136.384 -11136.384 -11276.756 -11276.756 271.56015 271.56015 68564.417 68564.417 -906.62626 -906.62626 11000 -11132.148 -11132.148 -11273.631 -11273.631 273.70821 273.70821 68530.6 68530.6 -307.49696 -307.49696 Loop time of 448.272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.520 hours/ns, 2.231 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 | 447.17 | 447.17 | 447.17 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18974 | 0.18974 | 0.18974 | 0.0 | 0.04 Output | 0.00019228 | 0.00019228 | 0.00019228 | 0.0 | 0.00 Modify | 0.80686 | 0.80686 | 0.80686 | 0.0 | 0.18 Other | | 0.1064 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548994 ave 548994 max 548994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548994 Ave neighs/atom = 137.2485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.662586741176, Press = -2.52081659402533 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11132.148 -11132.148 -11273.631 -11273.631 273.70821 273.70821 68530.6 68530.6 -307.49696 -307.49696 12000 -11138.38 -11138.38 -11280.642 -11280.642 275.21625 275.21625 68526.434 68526.434 -164.17744 -164.17744 Loop time of 401.056 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.404 hours/ns, 2.493 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 | 400.08 | 400.08 | 400.08 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1771 | 0.1771 | 0.1771 | 0.0 | 0.04 Output | 0.00019654 | 0.00019654 | 0.00019654 | 0.0 | 0.00 Modify | 0.70374 | 0.70374 | 0.70374 | 0.0 | 0.18 Other | | 0.09869 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7217 ave 7217 max 7217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548992 ave 548992 max 548992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548992 Ave neighs/atom = 137.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.736988146499, Press = -1.51829563106644 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11138.38 -11138.38 -11280.642 -11280.642 275.21625 275.21625 68526.434 68526.434 -164.17744 -164.17744 13000 -11135.7 -11135.7 -11276.604 -11276.604 272.58801 272.58801 68602.546 68602.546 -1217.8478 -1217.8478 Loop time of 439.312 on 1 procs for 1000 steps with 4000 atoms Performance: 0.197 ns/day, 122.031 hours/ns, 2.276 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 | 438.22 | 438.22 | 438.22 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19076 | 0.19076 | 0.19076 | 0.0 | 0.04 Output | 0.00019218 | 0.00019218 | 0.00019218 | 0.0 | 0.00 Modify | 0.79555 | 0.79555 | 0.79555 | 0.0 | 0.18 Other | | 0.106 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7269 ave 7269 max 7269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549002 ave 549002 max 549002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549002 Ave neighs/atom = 137.2505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.765191985419, Press = -1.04842809665658 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11135.7 -11135.7 -11276.604 -11276.604 272.58801 272.58801 68602.546 68602.546 -1217.8478 -1217.8478 14000 -11135.7 -11135.7 -11279.2 -11279.2 277.61035 277.61035 68581.313 68581.313 -1034.3726 -1034.3726 Loop time of 459.577 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.660 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 | 458.44 | 458.44 | 458.44 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19172 | 0.19172 | 0.19172 | 0.0 | 0.04 Output | 0.0002336 | 0.0002336 | 0.0002336 | 0.0 | 0.00 Modify | 0.8347 | 0.8347 | 0.8347 | 0.0 | 0.18 Other | | 0.1082 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548890 ave 548890 max 548890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548890 Ave neighs/atom = 137.2225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.561377840816, Press = 2.27574309575837 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11135.7 -11135.7 -11279.2 -11279.2 277.61035 277.61035 68581.313 68581.313 -1034.3726 -1034.3726 15000 -11138.189 -11138.189 -11277.786 -11277.786 270.05946 270.05946 68468.736 68468.736 437.28515 437.28515 Loop time of 398.232 on 1 procs for 1000 steps with 4000 atoms Performance: 0.217 ns/day, 110.620 hours/ns, 2.511 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 | 397.27 | 397.27 | 397.27 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1709 | 0.1709 | 0.1709 | 0.0 | 0.04 Output | 0.00019845 | 0.00019845 | 0.00019845 | 0.0 | 0.00 Modify | 0.69366 | 0.69366 | 0.69366 | 0.0 | 0.17 Other | | 0.09701 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7060 ave 7060 max 7060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548994 ave 548994 max 548994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548994 Ave neighs/atom = 137.2485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.539500013904, Press = 0.595053221510636 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11138.189 -11138.189 -11277.786 -11277.786 270.05946 270.05946 68468.736 68468.736 437.28515 437.28515 16000 -11139.964 -11139.964 -11279.497 -11279.497 269.93688 269.93688 68446.404 68446.404 928.64757 928.64757 Loop time of 423.053 on 1 procs for 1000 steps with 4000 atoms Performance: 0.204 ns/day, 117.515 hours/ns, 2.364 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 | 422.01 | 422.01 | 422.01 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17836 | 0.17836 | 0.17836 | 0.0 | 0.04 Output | 0.00019126 | 0.00019126 | 0.00019126 | 0.0 | 0.00 Modify | 0.75649 | 0.75649 | 0.75649 | 0.0 | 0.18 Other | | 0.1035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7079 ave 7079 max 7079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549342 ave 549342 max 549342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549342 Ave neighs/atom = 137.3355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.548734758312, Press = -0.416114373154598 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11139.964 -11139.964 -11279.497 -11279.497 269.93688 269.93688 68446.404 68446.404 928.64757 928.64757 17000 -11136.816 -11136.816 -11276.625 -11276.625 270.46997 270.46997 68451.526 68451.526 954.58711 954.58711 Loop time of 458.725 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.424 hours/ns, 2.180 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 | 457.6 | 457.6 | 457.6 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19397 | 0.19397 | 0.19397 | 0.0 | 0.04 Output | 0.00019396 | 0.00019396 | 0.00019396 | 0.0 | 0.00 Modify | 0.82857 | 0.82857 | 0.82857 | 0.0 | 0.18 Other | | 0.1075 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549398 ave 549398 max 549398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549398 Ave neighs/atom = 137.3495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.458952356723, Press = -2.18129584096656 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11136.816 -11136.816 -11276.625 -11276.625 270.46997 270.46997 68451.526 68451.526 954.58711 954.58711 18000 -11136.087 -11136.087 -11277.56 -11277.56 273.68964 273.68964 68519.374 68519.374 -89.937369 -89.937369 Loop time of 402.905 on 1 procs for 1000 steps with 4000 atoms Performance: 0.214 ns/day, 111.918 hours/ns, 2.482 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 | 401.92 | 401.92 | 401.92 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17969 | 0.17969 | 0.17969 | 0.0 | 0.04 Output | 0.00019154 | 0.00019154 | 0.00019154 | 0.0 | 0.00 Modify | 0.70396 | 0.70396 | 0.70396 | 0.0 | 0.17 Other | | 0.09689 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7284 ave 7284 max 7284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549278 ave 549278 max 549278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549278 Ave neighs/atom = 137.3195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.251114720408, Press = -1.68415344368587 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11136.087 -11136.087 -11277.56 -11277.56 273.68964 273.68964 68519.374 68519.374 -89.937369 -89.937369 19000 -11137.426 -11137.426 -11275.478 -11275.478 267.07093 267.07093 68539.424 68539.424 -186.248 -186.248 Loop time of 432.599 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 120.166 hours/ns, 2.312 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 | 431.54 | 431.54 | 431.54 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18661 | 0.18661 | 0.18661 | 0.0 | 0.04 Output | 0.00019344 | 0.00019344 | 0.00019344 | 0.0 | 0.00 Modify | 0.77298 | 0.77298 | 0.77298 | 0.0 | 0.18 Other | | 0.1038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549086 ave 549086 max 549086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549086 Ave neighs/atom = 137.2715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.258997345633, Press = -3.32450105631726 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11137.426 -11137.426 -11275.478 -11275.478 267.07093 267.07093 68539.424 68539.424 -186.248 -186.248 20000 -11135.096 -11135.096 -11277.461 -11277.461 275.41429 275.41429 68637.617 68637.617 -1871.285 -1871.285 Loop time of 406.207 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.835 hours/ns, 2.462 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 | 405.22 | 405.22 | 405.22 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17692 | 0.17692 | 0.17692 | 0.0 | 0.04 Output | 0.00019236 | 0.00019236 | 0.00019236 | 0.0 | 0.00 Modify | 0.71539 | 0.71539 | 0.71539 | 0.0 | 0.18 Other | | 0.09882 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7127 ave 7127 max 7127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549110 ave 549110 max 549110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549110 Ave neighs/atom = 137.2775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.312849722702, Press = -3.15219642598791 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 55.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11081.822 -11081.822 -11257.718 -11257.718 340.28198 340.28198 68606.578 68606.578 -501.46562 -501.46562 21000 -11086.139 -11086.139 -11256.926 -11256.926 330.39846 330.39846 68666.447 68666.447 -1387.7925 -1387.7925 Loop time of 418.256 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 116.182 hours/ns, 2.391 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 | 417.24 | 417.24 | 417.24 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18341 | 0.18341 | 0.18341 | 0.0 | 0.04 Output | 0.00019384 | 0.00019384 | 0.00019384 | 0.0 | 0.00 Modify | 0.73518 | 0.73518 | 0.73518 | 0.0 | 0.18 Other | | 0.1006 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197 ave 7197 max 7197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548720 ave 548720 max 548720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548720 Ave neighs/atom = 137.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.464001788235, Press = -0.132958876607197 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.472 | 5.472 | 5.472 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11086.139 -11086.139 -11256.926 -11256.926 330.39846 330.39846 68666.447 68666.447 -1387.7925 -1387.7925 22000 -11087.535 -11087.535 -11258.474 -11258.474 330.692 330.692 68524.563 68524.563 487.29742 487.29742 Loop time of 390.037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.344 hours/ns, 2.564 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 | 389.1 | 389.1 | 389.1 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16739 | 0.16739 | 0.16739 | 0.0 | 0.04 Output | 0.00019359 | 0.00019359 | 0.00019359 | 0.0 | 0.00 Modify | 0.67068 | 0.67068 | 0.67068 | 0.0 | 0.17 Other | | 0.09491 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548564 ave 548564 max 548564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548564 Ave neighs/atom = 137.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.527102700342, Press = -4.2002122888975 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11087.535 -11087.535 -11258.474 -11258.474 330.692 330.692 68524.563 68524.563 487.29742 487.29742 23000 -11089.355 -11089.355 -11260.344 -11260.344 330.79085 330.79085 68497.025 68497.025 879.30917 879.30917 Loop time of 418.88 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.356 hours/ns, 2.387 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 | 417.87 | 417.87 | 417.87 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17924 | 0.17924 | 0.17924 | 0.0 | 0.04 Output | 0.00019256 | 0.00019256 | 0.00019256 | 0.0 | 0.00 Modify | 0.73463 | 0.73463 | 0.73463 | 0.0 | 0.18 Other | | 0.09994 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548998 ave 548998 max 548998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548998 Ave neighs/atom = 137.2495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.597258645105, Press = 0.0976460340141209 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11089.355 -11089.355 -11260.344 -11260.344 330.79085 330.79085 68497.025 68497.025 879.30917 879.30917 24000 -11086.044 -11086.044 -11259.171 -11259.171 334.92644 334.92644 68584.731 68584.731 -213.43703 -213.43703 Loop time of 457.234 on 1 procs for 1000 steps with 4000 atoms Performance: 0.189 ns/day, 127.010 hours/ns, 2.187 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 | 456.12 | 456.12 | 456.12 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18953 | 0.18953 | 0.18953 | 0.0 | 0.04 Output | 0.00023877 | 0.00023877 | 0.00023877 | 0.0 | 0.00 Modify | 0.81978 | 0.81978 | 0.81978 | 0.0 | 0.18 Other | | 0.1061 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549142 ave 549142 max 549142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549142 Ave neighs/atom = 137.2855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.526410938102, Press = 1.38998761512311 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11086.044 -11086.044 -11259.171 -11259.171 334.92644 334.92644 68584.731 68584.731 -213.43703 -213.43703 25000 -11081.651 -11081.651 -11256.202 -11256.202 337.68154 337.68154 68655.139 68655.139 -1342.7025 -1342.7025 Loop time of 418.15 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 116.153 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 | 417.14 | 417.14 | 417.14 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17905 | 0.17905 | 0.17905 | 0.0 | 0.04 Output | 0.0001907 | 0.0001907 | 0.0001907 | 0.0 | 0.00 Modify | 0.73339 | 0.73339 | 0.73339 | 0.0 | 0.18 Other | | 0.09871 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160 ave 7160 max 7160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548872 ave 548872 max 548872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548872 Ave neighs/atom = 137.218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.538779372365, Press = -0.166921576678122 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11081.651 -11081.651 -11256.202 -11256.202 337.68154 337.68154 68655.139 68655.139 -1342.7025 -1342.7025 26000 -11083.325 -11083.325 -11257.416 -11257.416 336.79194 336.79194 68558.221 68558.221 263.99786 263.99786 Loop time of 390.725 on 1 procs for 1000 steps with 4000 atoms Performance: 0.221 ns/day, 108.535 hours/ns, 2.559 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 | 389.79 | 389.79 | 389.79 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1709 | 0.1709 | 0.1709 | 0.0 | 0.04 Output | 0.00019335 | 0.00019335 | 0.00019335 | 0.0 | 0.00 Modify | 0.66708 | 0.66708 | 0.66708 | 0.0 | 0.17 Other | | 0.09313 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149 ave 7149 max 7149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548686 ave 548686 max 548686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548686 Ave neighs/atom = 137.1715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.58535874192, Press = -0.366887624535335 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11083.325 -11083.325 -11257.416 -11257.416 336.79194 336.79194 68558.221 68558.221 263.99786 263.99786 27000 -11090.21 -11090.21 -11261.882 -11261.882 332.11216 332.11216 68576.676 68576.676 -236.99119 -236.99119 Loop time of 390.084 on 1 procs for 1000 steps with 4000 atoms Performance: 0.221 ns/day, 108.357 hours/ns, 2.564 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 | 389.15 | 389.15 | 389.15 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1704 | 0.1704 | 0.1704 | 0.0 | 0.04 Output | 0.000194 | 0.000194 | 0.000194 | 0.0 | 0.00 Modify | 0.66647 | 0.66647 | 0.66647 | 0.0 | 0.17 Other | | 0.0932 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182 ave 7182 max 7182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549000 ave 549000 max 549000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549000 Ave neighs/atom = 137.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.531280136582, Press = 0.65897651127877 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11090.21 -11090.21 -11261.882 -11261.882 332.11216 332.11216 68576.676 68576.676 -236.99119 -236.99119 28000 -11083.473 -11083.473 -11257.267 -11257.267 336.21504 336.21504 68611.067 68611.067 -594.52091 -594.52091 Loop time of 391.06 on 1 procs for 1000 steps with 4000 atoms Performance: 0.221 ns/day, 108.628 hours/ns, 2.557 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 | 390.13 | 390.13 | 390.13 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1698 | 0.1698 | 0.1698 | 0.0 | 0.04 Output | 0.00019406 | 0.00019406 | 0.00019406 | 0.0 | 0.00 Modify | 0.66819 | 0.66819 | 0.66819 | 0.0 | 0.17 Other | | 0.09341 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548908 ave 548908 max 548908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548908 Ave neighs/atom = 137.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.590693219091, Press = -0.70922232253193 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.472 | 5.472 | 5.472 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11083.473 -11083.473 -11257.267 -11257.267 336.21504 336.21504 68611.067 68611.067 -594.52091 -594.52091 29000 -11084.592 -11084.592 -11256.521 -11256.521 332.6079 332.6079 68564.41 68564.41 100.95478 100.95478 Loop time of 409.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.879 hours/ns, 2.439 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 | 408.98 | 408.98 | 408.98 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17454 | 0.17454 | 0.17454 | 0.0 | 0.04 Output | 0.00019374 | 0.00019374 | 0.00019374 | 0.0 | 0.00 Modify | 0.71275 | 0.71275 | 0.71275 | 0.0 | 0.17 Other | | 0.09693 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6940 ave 6940 max 6940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548798 ave 548798 max 548798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548798 Ave neighs/atom = 137.1995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.54286634883, Press = -0.0825438306747018 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11084.592 -11084.592 -11256.521 -11256.521 332.6079 332.6079 68564.41 68564.41 100.95478 100.95478 30000 -11086.153 -11086.153 -11255.621 -11255.621 327.84633 327.84633 68589.268 68589.268 -350.87507 -350.87507 Loop time of 428.005 on 1 procs for 1000 steps with 4000 atoms Performance: 0.202 ns/day, 118.890 hours/ns, 2.336 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 | 426.97 | 426.97 | 426.97 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18291 | 0.18291 | 0.18291 | 0.0 | 0.04 Output | 0.00023175 | 0.00023175 | 0.00023175 | 0.0 | 0.00 Modify | 0.75351 | 0.75351 | 0.75351 | 0.0 | 0.18 Other | | 0.1009 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057 ave 7057 max 7057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548816 ave 548816 max 548816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548816 Ave neighs/atom = 137.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.620537293407, Press = -1.19671522233178 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11086.153 -11086.153 -11255.621 -11255.621 327.84633 327.84633 68589.268 68589.268 -350.87507 -350.87507 31000 -11082.922 -11082.922 -11255.676 -11255.676 334.20362 334.20362 68472.515 68472.515 1352.6704 1352.6704 Loop time of 455.663 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.573 hours/ns, 2.195 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 | 454.54 | 454.54 | 454.54 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1919 | 0.1919 | 0.1919 | 0.0 | 0.04 Output | 0.00024532 | 0.00024532 | 0.00024532 | 0.0 | 0.00 Modify | 0.82848 | 0.82848 | 0.82848 | 0.0 | 0.18 Other | | 0.1056 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548776 ave 548776 max 548776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548776 Ave neighs/atom = 137.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.658280018962, Press = -0.516361487463561 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11082.922 -11082.922 -11255.676 -11255.676 334.20362 334.20362 68472.515 68472.515 1352.6704 1352.6704 32000 -11082.214 -11082.214 -11257.562 -11257.562 339.2213 339.2213 68571.812 68571.812 96.903408 96.903408 Loop time of 434.404 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.668 hours/ns, 2.302 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 | 433.34 | 433.34 | 433.34 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18707 | 0.18707 | 0.18707 | 0.0 | 0.04 Output | 0.00019519 | 0.00019519 | 0.00019519 | 0.0 | 0.00 Modify | 0.77665 | 0.77665 | 0.77665 | 0.0 | 0.18 Other | | 0.1028 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7212 ave 7212 max 7212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549066 ave 549066 max 549066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549066 Ave neighs/atom = 137.2665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.63600923464, Press = 1.7854314092056 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11082.214 -11082.214 -11257.562 -11257.562 339.2213 339.2213 68571.812 68571.812 96.903408 96.903408 33000 -11088.108 -11088.108 -11261.159 -11261.159 334.77802 334.77802 68632.071 68632.071 -994.22543 -994.22543 Loop time of 449.543 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 124.873 hours/ns, 2.224 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 | 448.44 | 448.44 | 448.44 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19258 | 0.19258 | 0.19258 | 0.0 | 0.04 Output | 0.00019236 | 0.00019236 | 0.00019236 | 0.0 | 0.00 Modify | 0.80408 | 0.80408 | 0.80408 | 0.0 | 0.18 Other | | 0.1043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180 ave 7180 max 7180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548954 ave 548954 max 548954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548954 Ave neighs/atom = 137.2385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.594787797494, Press = -0.224842808528148 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11088.108 -11088.108 -11261.159 -11261.159 334.77802 334.77802 68632.071 68632.071 -994.22543 -994.22543 34000 -11090.675 -11090.675 -11262.327 -11262.327 332.07231 332.07231 68512.799 68512.799 837.44875 837.44875 Loop time of 440.616 on 1 procs for 1000 steps with 4000 atoms Performance: 0.196 ns/day, 122.393 hours/ns, 2.270 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 | 439.54 | 439.54 | 439.54 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18868 | 0.18868 | 0.18868 | 0.0 | 0.04 Output | 0.0001921 | 0.0001921 | 0.0001921 | 0.0 | 0.00 Modify | 0.78194 | 0.78194 | 0.78194 | 0.0 | 0.18 Other | | 0.1023 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114 ave 7114 max 7114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548620 ave 548620 max 548620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548620 Ave neighs/atom = 137.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.551733848117, Press = 0.0312166567511734 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11090.675 -11090.675 -11262.327 -11262.327 332.07231 332.07231 68512.799 68512.799 837.44875 837.44875 35000 -11084.432 -11084.432 -11255.964 -11255.964 331.8398 331.8398 68589.101 68589.101 -350.4334 -350.4334 Loop time of 448.321 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.534 hours/ns, 2.231 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 | 447.23 | 447.23 | 447.23 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18881 | 0.18881 | 0.18881 | 0.0 | 0.04 Output | 0.00018972 | 0.00018972 | 0.00018972 | 0.0 | 0.00 Modify | 0.79539 | 0.79539 | 0.79539 | 0.0 | 0.18 Other | | 0.1046 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548904 ave 548904 max 548904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548904 Ave neighs/atom = 137.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.475356440359, Press = 0.381987404599477 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11084.432 -11084.432 -11255.964 -11255.964 331.8398 331.8398 68589.101 68589.101 -350.4334 -350.4334 36000 -11088.212 -11088.212 -11259.551 -11259.551 331.46801 331.46801 68607.286 68607.286 -480.9955 -480.9955 Loop time of 391.056 on 1 procs for 1000 steps with 4000 atoms Performance: 0.221 ns/day, 108.627 hours/ns, 2.557 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 | 390.12 | 390.12 | 390.12 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1702 | 0.1702 | 0.1702 | 0.0 | 0.04 Output | 0.00019251 | 0.00019251 | 0.00019251 | 0.0 | 0.00 Modify | 0.67245 | 0.67245 | 0.67245 | 0.0 | 0.17 Other | | 0.09527 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082 ave 7082 max 7082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548964 ave 548964 max 548964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548964 Ave neighs/atom = 137.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.44377162262, Press = 0.152352856865 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11088.212 -11088.212 -11259.551 -11259.551 331.46801 331.46801 68607.286 68607.286 -480.9955 -480.9955 37000 -11088.11 -11088.11 -11260.626 -11260.626 333.74475 333.74475 68609.47 68609.47 -752.81659 -752.81659 Loop time of 390.832 on 1 procs for 1000 steps with 4000 atoms Performance: 0.221 ns/day, 108.564 hours/ns, 2.559 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 | 389.89 | 389.89 | 389.89 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16946 | 0.16946 | 0.16946 | 0.0 | 0.04 Output | 0.00019265 | 0.00019265 | 0.00019265 | 0.0 | 0.00 Modify | 0.67359 | 0.67359 | 0.67359 | 0.0 | 0.17 Other | | 0.09529 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069 ave 7069 max 7069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548872 ave 548872 max 548872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548872 Ave neighs/atom = 137.218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.398497259678, Press = -1.05934157709231 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11088.11 -11088.11 -11260.626 -11260.626 333.74475 333.74475 68609.47 68609.47 -752.81659 -752.81659 38000 -11084.516 -11084.516 -11259.156 -11259.156 337.85341 337.85341 68504.264 68504.264 910.86078 910.86078 Loop time of 390.667 on 1 procs for 1000 steps with 4000 atoms Performance: 0.221 ns/day, 108.519 hours/ns, 2.560 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 | 389.73 | 389.73 | 389.73 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17167 | 0.17167 | 0.17167 | 0.0 | 0.04 Output | 0.00054933 | 0.00054933 | 0.00054933 | 0.0 | 0.00 Modify | 0.67301 | 0.67301 | 0.67301 | 0.0 | 0.17 Other | | 0.09574 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548810 ave 548810 max 548810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548810 Ave neighs/atom = 137.2025 Neighbor list builds = 0 Dangerous builds = 0 68569.0836020023 LAMMPS calculation completed