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 = 2.8822118 2.8822118 2.8822118 Created orthogonal box = (0 0 0) to (28.822118 28.822118 28.822118) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.822118 28.822118 28.822118) create_atoms CPU = 0.000 seconds Initial system volume: 23942.9506780177 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_763197941039_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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8136.1182 -8136.1182 -8206.6977 -8206.6977 273.15 273.15 23942.951 23942.951 3148.6329 3148.6329 1000 -8147.362 -8147.362 -8215.8682 -8215.8682 265.12609 265.12609 22904.012 22904.012 804.38027 804.38027 Loop time of 5.47294 on 1 procs for 1000 steps with 2000 atoms Performance: 15.787 ns/day, 1.520 hours/ns, 182.717 timesteps/s, 365.434 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3434 | 5.3434 | 5.3434 | 0.0 | 97.63 Neigh | 0.031128 | 0.031128 | 0.031128 | 0.0 | 0.57 Comm | 0.020396 | 0.020396 | 0.020396 | 0.0 | 0.37 Output | 9.2754e-05 | 9.2754e-05 | 9.2754e-05 | 0.0 | 0.00 Modify | 0.07093 | 0.07093 | 0.07093 | 0.0 | 1.30 Other | | 0.006959 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 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: 275364 ave 275364 max 275364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275364 Ave neighs/atom = 137.682 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.35729040959, Press = 47.1277011941305 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, 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) = 4.14 | 4.14 | 4.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8147.362 -8147.362 -8215.8682 -8215.8682 265.12609 265.12609 22904.012 22904.012 804.38027 804.38027 2000 -8161.83 -8161.83 -8231.5464 -8231.5464 269.80957 269.80957 22766.457 22766.457 2411.042 2411.042 Loop time of 5.05387 on 1 procs for 1000 steps with 2000 atoms Performance: 17.096 ns/day, 1.404 hours/ns, 197.868 timesteps/s, 395.736 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9248 | 4.9248 | 4.9248 | 0.0 | 97.45 Neigh | 0.037105 | 0.037105 | 0.037105 | 0.0 | 0.73 Comm | 0.018718 | 0.018718 | 0.018718 | 0.0 | 0.37 Output | 5.7237e-05 | 5.7237e-05 | 5.7237e-05 | 0.0 | 0.00 Modify | 0.066505 | 0.066505 | 0.066505 | 0.0 | 1.32 Other | | 0.006673 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 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: 276284 ave 276284 max 276284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276284 Ave neighs/atom = 138.142 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.073339026593, Press = 6.09919250435309 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, 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) = 4.14 | 4.14 | 4.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8161.83 -8161.83 -8231.5464 -8231.5464 269.80957 269.80957 22766.457 22766.457 2411.042 2411.042 3000 -8158.9287 -8158.9287 -8230.7952 -8230.7952 278.13092 278.13092 22781.126 22781.126 -820.22628 -820.22628 Loop time of 5.17193 on 1 procs for 1000 steps with 2000 atoms Performance: 16.706 ns/day, 1.437 hours/ns, 193.351 timesteps/s, 386.703 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0676 | 5.0676 | 5.0676 | 0.0 | 97.98 Neigh | 0.0082057 | 0.0082057 | 0.0082057 | 0.0 | 0.16 Comm | 0.019235 | 0.019235 | 0.019235 | 0.0 | 0.37 Output | 0.00014079 | 0.00014079 | 0.00014079 | 0.0 | 0.00 Modify | 0.069696 | 0.069696 | 0.069696 | 0.0 | 1.35 Other | | 0.00702 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4861 ave 4861 max 4861 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: 276712 ave 276712 max 276712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276712 Ave neighs/atom = 138.356 Neighbor list builds = 1 Dangerous builds = 0 22797.543291558 LAMMPS calculation completed