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 = 2.8552583 2.8552583 2.8552583 Created orthogonal box = (0 0 0) to (28.552583 28.552583 28.552583) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.552583 28.552583 28.552583) create_atoms CPU = 0.000 seconds Initial system volume: 23277.4930155375 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_942420706858_005#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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8187.2855 -8187.2855 -8268.2007 -8268.2007 313.15 313.15 23277.493 23277.493 3712.9064 3712.9064 1000 -8103.6689 -8103.6689 -8185.6779 -8185.6779 317.38321 317.38321 23283.034 23283.034 97.151313 97.151313 Loop time of 6.20559 on 1 procs for 1000 steps with 2000 atoms Performance: 13.923 ns/day, 1.724 hours/ns, 161.145 timesteps/s, 322.290 katom-step/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 | 6.0916 | 6.0916 | 6.0916 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024881 | 0.024881 | 0.024881 | 0.0 | 0.40 Output | 4.4413e-05 | 4.4413e-05 | 4.4413e-05 | 0.0 | 0.00 Modify | 0.081253 | 0.081253 | 0.081253 | 0.0 | 1.31 Other | | 0.007799 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 315.091908541917, Press = -23.4445497694294 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8103.6689 -8103.6689 -8185.6779 -8185.6779 317.38321 317.38321 23283.034 23283.034 97.151313 97.151313 2000 -8106.4618 -8106.4618 -8189.1584 -8189.1584 320.04444 320.04444 23308.803 23308.803 -1768.5535 -1768.5535 Loop time of 5.29064 on 1 procs for 1000 steps with 2000 atoms Performance: 16.331 ns/day, 1.470 hours/ns, 189.013 timesteps/s, 378.026 katom-step/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 | 5.2054 | 5.2054 | 5.2054 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018215 | 0.018215 | 0.018215 | 0.0 | 0.34 Output | 4.5496e-05 | 4.5496e-05 | 4.5496e-05 | 0.0 | 0.00 Modify | 0.060997 | 0.060997 | 0.060997 | 0.0 | 1.15 Other | | 0.005946 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 341612 ave 341612 max 341612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341612 Ave neighs/atom = 170.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.603517097115, Press = -5.21967442920457 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8106.4618 -8106.4618 -8189.1584 -8189.1584 320.04444 320.04444 23308.803 23308.803 -1768.5535 -1768.5535 3000 -8099.9035 -8099.9035 -8181.7604 -8181.7604 316.79465 316.79465 23277.292 23277.292 188.21159 188.21159 Loop time of 6.47309 on 1 procs for 1000 steps with 2000 atoms Performance: 13.348 ns/day, 1.798 hours/ns, 154.486 timesteps/s, 308.971 katom-step/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 | 6.3679 | 6.3679 | 6.3679 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022175 | 0.022175 | 0.022175 | 0.0 | 0.34 Output | 5.7077e-05 | 5.7077e-05 | 5.7077e-05 | 0.0 | 0.00 Modify | 0.075841 | 0.075841 | 0.075841 | 0.0 | 1.17 Other | | 0.007073 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 340948 ave 340948 max 340948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340948 Ave neighs/atom = 170.474 Neighbor list builds = 0 Dangerous builds = 0 23284.4280100824 LAMMPS calculation completed