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 = 0.001 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_162036141261_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 -8493.9171 -8493.9171 -8580 -8580 333.15 333.15 23483.517 23483.517 3915.363 3915.363 1000 -8404.3711 -8404.3711 -8491.2218 -8491.2218 336.12126 336.12126 23757.756 23757.756 -546.86756 -546.86756 Loop time of 21.5208 on 1 procs for 1000 steps with 2000 atoms Performance: 4.015 ns/day, 5.978 hours/ns, 46.467 timesteps/s, 92.933 katom-step/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.433 | 21.433 | 21.433 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016068 | 0.016068 | 0.016068 | 0.0 | 0.07 Output | 9.3065e-05 | 9.3065e-05 | 9.3065e-05 | 0.0 | 0.00 Modify | 0.064794 | 0.064794 | 0.064794 | 0.0 | 0.30 Other | | 0.00654 | | | 0.03 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 = 333.693299234718, Press = -108.564349326773 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 -8404.3711 -8404.3711 -8491.2218 -8491.2218 336.12126 336.12126 23757.756 23757.756 -546.86756 -546.86756 2000 -8405.7964 -8405.7964 -8492.8267 -8492.8267 336.81607 336.81607 23803.735 23803.735 -4008.5024 -4008.5024 Loop time of 23.5859 on 1 procs for 1000 steps with 2000 atoms Performance: 3.663 ns/day, 6.552 hours/ns, 42.398 timesteps/s, 84.797 katom-step/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.484 | 23.484 | 23.484 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016772 | 0.016772 | 0.016772 | 0.0 | 0.07 Output | 7.4249e-05 | 7.4249e-05 | 7.4249e-05 | 0.0 | 0.00 Modify | 0.077393 | 0.077393 | 0.077393 | 0.0 | 0.33 Other | | 0.007929 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 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: 128038 ave 128038 max 128038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128038 Ave neighs/atom = 64.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.254407605201, Press = -9.91997459434552 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 -8405.7964 -8405.7964 -8492.8267 -8492.8267 336.81607 336.81607 23803.735 23803.735 -4008.5024 -4008.5024 3000 -8410.1147 -8410.1147 -8496.0032 -8496.0032 332.39732 332.39732 23719.447 23719.447 1524.113 1524.113 Loop time of 23.2051 on 1 procs for 1000 steps with 2000 atoms Performance: 3.723 ns/day, 6.446 hours/ns, 43.094 timesteps/s, 86.188 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.094 | 23.094 | 23.094 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019443 | 0.019443 | 0.019443 | 0.0 | 0.08 Output | 0.00013102 | 0.00013102 | 0.00013102 | 0.0 | 0.00 Modify | 0.081302 | 0.081302 | 0.081302 | 0.0 | 0.35 Other | | 0.01017 | | | 0.04 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: 127986 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993 Neighbor list builds = 0 Dangerous builds = 0 23755.9255423323 LAMMPS calculation completed