LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.4054845 2.4054845 2.4054845 Created orthogonal box = (0 0 0) to (24.054845 24.054845 24.054845) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (24.054845 24.054845 24.054845) create_atoms CPU = 0.000 seconds Initial system volume: 13918.9885978527 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 Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_094065024556_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 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16568.325 -16568.325 -16644.072 -16644.072 293.15 293.15 13918.989 13918.989 5812.9622 5812.9622 1000 -16493.516 -16493.516 -16566.466 -16566.466 282.32107 282.32107 13921.985 13921.985 11111.045 11111.045 Loop time of 42.7818 on 1 procs for 1000 steps with 2000 atoms Performance: 2.020 ns/day, 11.884 hours/ns, 23.374 timesteps/s, 46.749 katom-step/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.621 | 42.621 | 42.621 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056879 | 0.056879 | 0.056879 | 0.0 | 0.13 Output | 0.012207 | 0.012207 | 0.012207 | 0.0 | 0.03 Modify | 0.068004 | 0.068004 | 0.068004 | 0.0 | 0.16 Other | | 0.02396 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 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: 1.736e+06 ave 1.736e+06 max 1.736e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1736000 Ave neighs/atom = 868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.745637867925, Press = 295.954931623436 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16493.516 -16493.516 -16566.466 -16566.466 282.32107 282.32107 13921.985 13921.985 11111.045 11111.045 2000 -16490.93 -16490.93 -16566.254 -16566.254 291.51163 291.51163 13922.37 13922.37 10427.512 10427.512 Loop time of 56.4673 on 1 procs for 1000 steps with 2000 atoms Performance: 1.530 ns/day, 15.685 hours/ns, 17.709 timesteps/s, 35.419 katom-step/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.234 | 56.234 | 56.234 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12433 | 0.12433 | 0.12433 | 0.0 | 0.22 Output | 4.0376e-05 | 4.0376e-05 | 4.0376e-05 | 0.0 | 0.00 Modify | 0.097175 | 0.097175 | 0.097175 | 0.0 | 0.17 Other | | 0.01172 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 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: 1.73983e+06 ave 1.73983e+06 max 1.73983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739826 Ave neighs/atom = 869.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.052565842849, Press = -22.8999049422359 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16490.93 -16490.93 -16566.254 -16566.254 291.51163 291.51163 13922.37 13922.37 10427.512 10427.512 3000 -16493.455 -16493.455 -16569.762 -16569.762 295.31595 295.31595 13926.527 13926.527 -2009.4811 -2009.4811 Loop time of 63.0382 on 1 procs for 1000 steps with 2000 atoms Performance: 1.371 ns/day, 17.511 hours/ns, 15.863 timesteps/s, 31.727 katom-step/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.853 | 62.853 | 62.853 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070172 | 0.070172 | 0.070172 | 0.0 | 0.11 Output | 6.2517e-05 | 6.2517e-05 | 6.2517e-05 | 0.0 | 0.00 Modify | 0.1036 | 0.1036 | 0.1036 | 0.0 | 0.16 Other | | 0.01181 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 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: 1.74058e+06 ave 1.74058e+06 max 1.74058e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740578 Ave neighs/atom = 870.289 Neighbor list builds = 0 Dangerous builds = 0 13925.9406620093 LAMMPS calculation completed 9363528733 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neigbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16473.675 -16473.675 -16558.818 -16558.818 329.51039 329.51039 13921.45 13921.45 15155.278 15155.278 4000 -16472.474 -16472.474 -16559.193 -16559.193 335.61116 335.61116 13928.197 13928.197 -4355.5474 -4355.5474 Loop time of 57.4551 on 1 procs for 1000 steps with 2000 atoms Performance: 1.504 ns/day, 15.960 hours/ns, 17.405 timesteps/s, 34.810 katom-step/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.232 | 57.232 | 57.232 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10474 | 0.10474 | 0.10474 | 0.0 | 0.18 Output | 5.6947e-05 | 5.6947e-05 | 5.6947e-05 | 0.0 | 0.00 Modify | 0.099802 | 0.099802 | 0.099802 | 0.0 | 0.17 Other | | 0.01844 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 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: 1.74018e+06 ave 1.74018e+06 max 1.74018e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740178 Ave neighs/atom = 870.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.750701646557, Press = 15.5281303206964 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16472.474 -16472.474 -16559.193 -16559.193 335.61116 335.61116 13928.197 13928.197 -4355.5474 -4355.5474 5000 -16468.901 -16468.901 -16556.303 -16556.303 338.25487 338.25487 13931.396 13931.396 -12726.209 -12726.209 Loop time of 63.4738 on 1 procs for 1000 steps with 2000 atoms Performance: 1.361 ns/day, 17.632 hours/ns, 15.755 timesteps/s, 31.509 katom-step/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.26 | 63.26 | 63.26 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063553 | 0.063553 | 0.063553 | 0.0 | 0.10 Output | 6.0354e-05 | 6.0354e-05 | 6.0354e-05 | 0.0 | 0.00 Modify | 0.13131 | 0.13131 | 0.13131 | 0.0 | 0.21 Other | | 0.01889 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 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: 1.74044e+06 ave 1.74044e+06 max 1.74044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740440 Ave neighs/atom = 870.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850771609453, Press = -18.9192926951481 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16468.901 -16468.901 -16556.303 -16556.303 338.25487 338.25487 13931.396 13931.396 -12726.209 -12726.209 6000 -16468.138 -16468.138 -16554.186 -16554.186 333.0159 333.0159 13923.302 13923.302 10966.805 10966.805 Loop time of 58.4736 on 1 procs for 1000 steps with 2000 atoms Performance: 1.478 ns/day, 16.243 hours/ns, 17.102 timesteps/s, 34.203 katom-step/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.25 | 58.25 | 58.25 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10172 | 0.10172 | 0.10172 | 0.0 | 0.17 Output | 6.381e-05 | 6.381e-05 | 6.381e-05 | 0.0 | 0.00 Modify | 0.10995 | 0.10995 | 0.10995 | 0.0 | 0.19 Other | | 0.01184 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 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: 1.73926e+06 ave 1.73926e+06 max 1.73926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739256 Ave neighs/atom = 869.628 Neighbor list builds = 0 Dangerous builds = 0 13926.9024710362 LAMMPS calculation completed 120924145 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16483.288 -16483.288 -16560.561 -16560.561 299.05352 299.05352 13918.906 13918.906 21507.754 21507.754 7000 -16487.06 -16487.06 -16564.922 -16564.922 301.3343 301.3343 13938.162 13938.162 -33774.899 -33774.899 Loop time of 41.2723 on 1 procs for 1000 steps with 2000 atoms Performance: 2.093 ns/day, 11.465 hours/ns, 24.229 timesteps/s, 48.459 katom-step/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.144 | 41.144 | 41.144 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045643 | 0.045643 | 0.045643 | 0.0 | 0.11 Output | 4.6317e-05 | 4.6317e-05 | 4.6317e-05 | 0.0 | 0.00 Modify | 0.071951 | 0.071951 | 0.071951 | 0.0 | 0.17 Other | | 0.01092 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 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: 1.7407e+06 ave 1.7407e+06 max 1.7407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740700 Ave neighs/atom = 870.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.202322080545, Press = -11.1316929629212 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16487.06 -16487.06 -16564.922 -16564.922 301.3343 301.3343 13938.162 13938.162 -33774.899 -33774.899 8000 -16479.734 -16479.734 -16560.492 -16560.492 312.54045 312.54045 13915.801 13915.801 30417.545 30417.545 Loop time of 41.3594 on 1 procs for 1000 steps with 2000 atoms Performance: 2.089 ns/day, 11.489 hours/ns, 24.178 timesteps/s, 48.357 katom-step/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.229 | 41.229 | 41.229 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046121 | 0.046121 | 0.046121 | 0.0 | 0.11 Output | 7.6524e-05 | 7.6524e-05 | 7.6524e-05 | 0.0 | 0.00 Modify | 0.073652 | 0.073652 | 0.073652 | 0.0 | 0.18 Other | | 0.01108 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 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: 1.73931e+06 ave 1.73931e+06 max 1.73931e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739312 Ave neighs/atom = 869.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.177584545001, Press = 13.0134884702851 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16479.734 -16479.734 -16560.492 -16560.492 312.54045 312.54045 13915.801 13915.801 30417.545 30417.545 9000 -16484.664 -16484.664 -16563.83 -16563.83 306.38035 306.38035 13933.076 13933.076 -19253.122 -19253.122 Loop time of 41.029 on 1 procs for 1000 steps with 2000 atoms Performance: 2.106 ns/day, 11.397 hours/ns, 24.373 timesteps/s, 48.746 katom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.904 | 40.904 | 40.904 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044678 | 0.044678 | 0.044678 | 0.0 | 0.11 Output | 7.5722e-05 | 7.5722e-05 | 7.5722e-05 | 0.0 | 0.00 Modify | 0.069108 | 0.069108 | 0.069108 | 0.0 | 0.17 Other | | 0.01067 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 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: 1.74051e+06 ave 1.74051e+06 max 1.74051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740514 Ave neighs/atom = 870.257 Neighbor list builds = 0 Dangerous builds = 0 13926.4124323589 LAMMPS calculation completed