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 = 2.8553246 2.8553246 2.8553246 Created orthogonal box = (0 0 0) to (28.553246 28.553246 28.553246) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.553246 28.553246 28.553246) create_atoms CPU = 0.000 seconds Initial system volume: 23279.1153807964 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_737567242631_001#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 23279.115 23279.115 3712.6239 3712.6239 1000 -8086.7827 -8086.7827 -8165.1978 -8165.1978 303.47442 303.47442 23390.569 23390.569 -2108.0968 -2108.0968 Loop time of 4.05174 on 1 procs for 1000 steps with 2000 atoms Performance: 21.324 ns/day, 1.125 hours/ns, 246.807 timesteps/s, 493.615 katom-step/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9428 | 3.9428 | 3.9428 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024399 | 0.024399 | 0.024399 | 0.0 | 0.60 Output | 0.00012592 | 0.00012592 | 0.00012592 | 0.0 | 0.00 Modify | 0.073629 | 0.073629 | 0.073629 | 0.0 | 1.82 Other | | 0.01075 | | | 0.27 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 = 312.761086202844, Press = -48.4651836925496 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 303.47442 303.47442 23390.569 23390.569 -2108.0968 -2108.0968 2000 -8077.4638 -8077.4638 -8158.4772 -8158.4772 313.53022 313.53022 23330.935 23330.935 3110.8717 3110.8717 Loop time of 5.36142 on 1 procs for 1000 steps with 2000 atoms Performance: 16.115 ns/day, 1.489 hours/ns, 186.518 timesteps/s, 373.036 katom-step/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2476 | 5.2476 | 5.2476 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024734 | 0.024734 | 0.024734 | 0.0 | 0.46 Output | 0.00011858 | 0.00011858 | 0.00011858 | 0.0 | 0.00 Modify | 0.078271 | 0.078271 | 0.078271 | 0.0 | 1.46 Other | | 0.01066 | | | 0.20 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 = 313.120299715881, Press = 13.1150296671194 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 313.53022 313.53022 23330.935 23330.935 3110.8717 3110.8717 3000 -8077.0823 -8077.0823 -8156.7796 -8156.7796 308.43689 308.43689 23384.632 23384.632 -1422.9594 -1422.9594 Loop time of 4.37398 on 1 procs for 1000 steps with 2000 atoms Performance: 19.753 ns/day, 1.215 hours/ns, 228.625 timesteps/s, 457.249 katom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2889 | 4.2889 | 4.2889 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018639 | 0.018639 | 0.018639 | 0.0 | 0.43 Output | 5.8931e-05 | 5.8931e-05 | 5.8931e-05 | 0.0 | 0.00 Modify | 0.060548 | 0.060548 | 0.060548 | 0.0 | 1.38 Other | | 0.005848 | | | 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 23373.0469658142 LAMMPS calculation completed