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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573) create_atoms CPU = 0.000 seconds Initial system volume: 23483.5171943885 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_912636107108_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 = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8509.4205 -8509.4205 -8580 -8580 273.15 273.15 23483.517 23483.517 3210.2079 3210.2079 1000 -8434.3934 -8434.3934 -8504.3593 -8504.3593 270.77511 270.77511 23665.325 23665.325 2923.8576 2923.8576 Loop time of 27.2298 on 1 procs for 1000 steps with 2000 atoms Performance: 3.173 ns/day, 7.564 hours/ns, 36.724 timesteps/s, 73.449 katom-step/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.117 | 27.117 | 27.117 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03504 | 0.03504 | 0.03504 | 0.0 | 0.13 Output | 0.00011095 | 0.00011095 | 0.00011095 | 0.0 | 0.00 Modify | 0.071365 | 0.071365 | 0.071365 | 0.0 | 0.26 Other | | 0.006748 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.107889519103, Press = 139.939506870668 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8434.3934 -8434.3934 -8504.3593 -8504.3593 270.77511 270.77511 23665.325 23665.325 2923.8576 2923.8576 2000 -8440.4806 -8440.4806 -8509.5821 -8509.5821 267.43003 267.43003 23689.2 23689.2 194.11716 194.11716 Loop time of 43.9407 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.206 hours/ns, 22.758 timesteps/s, 45.516 katom-step/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.488 | 43.488 | 43.488 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12614 | 0.12614 | 0.12614 | 0.0 | 0.29 Output | 6.7096e-05 | 6.7096e-05 | 6.7096e-05 | 0.0 | 0.00 Modify | 0.28308 | 0.28308 | 0.28308 | 0.0 | 0.64 Other | | 0.04323 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128016 ave 128016 max 128016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128016 Ave neighs/atom = 64.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.633860784094, Press = 7.5321504987946 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8440.4806 -8440.4806 -8509.5821 -8509.5821 267.43003 267.43003 23689.2 23689.2 194.11716 194.11716 3000 -8440.5029 -8440.5029 -8508.8529 -8508.8529 264.52145 264.52145 23694.22 23694.22 148.24977 148.24977 Loop time of 48.1322 on 1 procs for 1000 steps with 2000 atoms Performance: 1.795 ns/day, 13.370 hours/ns, 20.776 timesteps/s, 41.552 katom-step/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.936 | 47.936 | 47.936 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037393 | 0.037393 | 0.037393 | 0.0 | 0.08 Output | 6.3479e-05 | 6.3479e-05 | 6.3479e-05 | 0.0 | 0.00 Modify | 0.15181 | 0.15181 | 0.15181 | 0.0 | 0.32 Other | | 0.00681 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128048 ave 128048 max 128048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128048 Ave neighs/atom = 64.024 Neighbor list builds = 0 Dangerous builds = 0 23702.0174909209 LAMMPS calculation completed ed