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 = 2.8826503 2.8826503 2.8826503 Created orthogonal box = (0 0 0) to (28.826503 28.826503 28.826503) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.826503 28.826503 28.826503) create_atoms CPU = 0.000 seconds Initial system volume: 23953.8795587494 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_331285495617_004#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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 7 7 7 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) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7689.3757 -7689.3757 -7759.9552 -7759.9552 273.15 273.15 23953.88 23953.88 3147.1618 3147.1618 1000 -7621.3971 -7621.3971 -7690.7677 -7690.7677 268.47152 268.47152 24150.866 24150.866 -75.009254 -75.009254 Loop time of 6.36826 on 1 procs for 1000 steps with 2000 atoms Performance: 13.567 ns/day, 1.769 hours/ns, 157.029 timesteps/s, 314.058 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 | 6.2627 | 6.2627 | 6.2627 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027734 | 0.027734 | 0.027734 | 0.0 | 0.44 Output | 0.00012303 | 0.00012303 | 0.00012303 | 0.0 | 0.00 Modify | 0.0693 | 0.0693 | 0.0693 | 0.0 | 1.09 Other | | 0.008391 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516000 ave 516000 max 516000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516000 Ave neighs/atom = 258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.100432639831, Press = 7.43466488034885 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 7 7 7 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) = 5.036 | 5.036 | 5.036 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7621.3971 -7621.3971 -7690.7677 -7690.7677 268.47152 268.47152 24150.866 24150.866 -75.009254 -75.009254 2000 -7616.1771 -7616.1771 -7687.1274 -7687.1274 274.58464 274.58464 24180.219 24180.219 -1526.6778 -1526.6778 Loop time of 6.57647 on 1 procs for 1000 steps with 2000 atoms Performance: 13.138 ns/day, 1.827 hours/ns, 152.057 timesteps/s, 304.115 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 | 6.4705 | 6.4705 | 6.4705 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024516 | 0.024516 | 0.024516 | 0.0 | 0.37 Output | 6.4241e-05 | 6.4241e-05 | 6.4241e-05 | 0.0 | 0.00 Modify | 0.073858 | 0.073858 | 0.073858 | 0.0 | 1.12 Other | | 0.007566 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6066 ave 6066 max 6066 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: 466776 ave 466776 max 466776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466776 Ave neighs/atom = 233.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.370803033295, Press = -7.4626403471883 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 7 7 7 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) = 5.035 | 5.035 | 5.035 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7616.1771 -7616.1771 -7687.1274 -7687.1274 274.58464 274.58464 24180.219 24180.219 -1526.6778 -1526.6778 3000 -7614.4277 -7614.4277 -7687.6503 -7687.6503 283.37904 283.37904 24124.492 24124.492 2275.509 2275.509 Loop time of 5.53178 on 1 procs for 1000 steps with 2000 atoms Performance: 15.619 ns/day, 1.537 hours/ns, 180.774 timesteps/s, 361.547 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 | 5.4429 | 5.4429 | 5.4429 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020736 | 0.020736 | 0.020736 | 0.0 | 0.37 Output | 5.6416e-05 | 5.6416e-05 | 5.6416e-05 | 0.0 | 0.00 Modify | 0.061506 | 0.061506 | 0.061506 | 0.0 | 1.11 Other | | 0.006608 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6061 ave 6061 max 6061 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: 465520 ave 465520 max 465520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465520 Ave neighs/atom = 232.76 Neighbor list builds = 0 Dangerous builds = 0 24155.5456315667 LAMMPS calculation completed eted