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 = 2.8553247 2.8553247 2.8553247 Created orthogonal box = (0 0 0) to (28.553247 28.553247 28.553247) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.553247 28.553247 28.553247) create_atoms CPU = 0.000 seconds Initial system volume: 23279.1161097207 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_769582363439_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8163.9551 -8163.9551 -8244.8702 -8244.8702 313.15 313.15 23279.116 23279.116 3712.568 3712.568 1000 -8086.7827 -8086.7827 -8165.1978 -8165.1978 303.4744 303.4744 23390.572 23390.572 -2108.3401 -2108.3401 Loop time of 4.28024 on 1 procs for 1000 steps with 2000 atoms Performance: 20.186 ns/day, 1.189 hours/ns, 233.632 timesteps/s, 467.264 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 | 4.184 | 4.184 | 4.184 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021917 | 0.021917 | 0.021917 | 0.0 | 0.51 Output | 7.3468e-05 | 7.3468e-05 | 7.3468e-05 | 0.0 | 0.00 Modify | 0.067586 | 0.067586 | 0.067586 | 0.0 | 1.58 Other | | 0.00669 | | | 0.16 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.761080063164, Press = -48.4693840823307 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8086.7827 -8086.7827 -8165.1978 -8165.1978 303.4744 303.4744 23390.572 23390.572 -2108.3401 -2108.3401 2000 -8077.4638 -8077.4638 -8158.4772 -8158.4772 313.53032 313.53032 23330.914 23330.914 3112.3473 3112.3473 Loop time of 4.9408 on 1 procs for 1000 steps with 2000 atoms Performance: 17.487 ns/day, 1.372 hours/ns, 202.396 timesteps/s, 404.793 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 | 4.8477 | 4.8477 | 4.8477 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020619 | 0.020619 | 0.020619 | 0.0 | 0.42 Output | 8.4367e-05 | 8.4367e-05 | 8.4367e-05 | 0.0 | 0.00 Modify | 0.066057 | 0.066057 | 0.066057 | 0.0 | 1.34 Other | | 0.006387 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 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: 278396 ave 278396 max 278396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278396 Ave neighs/atom = 139.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.120364320108, Press = 13.1204982231349 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8077.4638 -8077.4638 -8158.4772 -8158.4772 313.53032 313.53032 23330.914 23330.914 3112.3473 3112.3473 3000 -8077.0815 -8077.0815 -8156.7791 -8156.7791 308.43811 308.43811 23384.611 23384.611 -1421.4953 -1421.4953 Loop time of 4.55181 on 1 procs for 1000 steps with 2000 atoms Performance: 18.981 ns/day, 1.264 hours/ns, 219.693 timesteps/s, 439.386 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 | 4.4673 | 4.4673 | 4.4673 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018852 | 0.018852 | 0.018852 | 0.0 | 0.41 Output | 4.4283e-05 | 4.4283e-05 | 4.4283e-05 | 0.0 | 0.00 Modify | 0.059812 | 0.059812 | 0.059812 | 0.0 | 1.31 Other | | 0.005825 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 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: 278876 ave 278876 max 278876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278876 Ave neighs/atom = 139.438 Neighbor list builds = 0 Dangerous builds = 0 23373.0469986426 LAMMPS calculation completed