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 = 3.6542743 3.6542743 3.6542743 Created orthogonal box = (0 0 0) to (36.542743 36.542743 36.542743) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (36.542743 36.542743 36.542743) create_atoms CPU = 0.000 seconds Initial system volume: 48798.1596979135 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 17.58 | 17.58 | 17.58 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11642.801 -11642.801 -11728.884 -11728.884 333.15 333.15 48798.16 48798.16 1884.2274 1884.2274 1000 -11813.622 -11813.622 -11895.671 -11895.671 317.54028 317.54028 48556.41 48556.41 1495.7775 1495.7775 Loop time of 12.1317 on 1 procs for 1000 steps with 2000 atoms Performance: 7.122 ns/day, 3.370 hours/ns, 82.429 timesteps/s, 164.858 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.601 | 11.601 | 11.601 | 0.0 | 95.63 Neigh | 0.36284 | 0.36284 | 0.36284 | 0.0 | 2.99 Comm | 0.073421 | 0.073421 | 0.073421 | 0.0 | 0.61 Output | 5.5594e-05 | 5.5594e-05 | 5.5594e-05 | 0.0 | 0.00 Modify | 0.070727 | 0.070727 | 0.070727 | 0.0 | 0.58 Other | | 0.02366 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17303 ave 17303 max 17303 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: 2.96795e+06 ave 2.96795e+06 max 2.96795e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2967954 Ave neighs/atom = 1483.977 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 330.904844941147, Press = 120.408946215731 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 18.22 | 18.22 | 18.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11813.622 -11813.622 -11895.671 -11895.671 317.54028 317.54028 48556.41 48556.41 1495.7775 1495.7775 2000 -11809.381 -11809.381 -11894.235 -11894.235 328.39235 328.39235 48580.684 48580.684 374.90096 374.90096 Loop time of 13.1223 on 1 procs for 1000 steps with 2000 atoms Performance: 6.584 ns/day, 3.645 hours/ns, 76.206 timesteps/s, 152.413 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.886 | 12.886 | 12.886 | 0.0 | 98.20 Neigh | 0.072118 | 0.072118 | 0.072118 | 0.0 | 0.55 Comm | 0.068512 | 0.068512 | 0.068512 | 0.0 | 0.52 Output | 7.3638e-05 | 7.3638e-05 | 7.3638e-05 | 0.0 | 0.00 Modify | 0.077311 | 0.077311 | 0.077311 | 0.0 | 0.59 Other | | 0.01777 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17195 ave 17195 max 17195 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: 2.96482e+06 ave 2.96482e+06 max 2.96482e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2964816 Ave neighs/atom = 1482.408 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.129553476513, Press = 6.60655957671135 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 18.22 | 18.22 | 18.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11809.381 -11809.381 -11894.235 -11894.235 328.39235 328.39235 48580.684 48580.684 374.90096 374.90096 3000 -11807.569 -11807.569 -11893.04 -11893.04 330.78093 330.78093 48606.815 48606.815 -1212.096 -1212.096 Loop time of 11.5943 on 1 procs for 1000 steps with 2000 atoms Performance: 7.452 ns/day, 3.221 hours/ns, 86.249 timesteps/s, 172.499 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 | 11.453 | 11.453 | 11.453 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058704 | 0.058704 | 0.058704 | 0.0 | 0.51 Output | 6.1666e-05 | 6.1666e-05 | 6.1666e-05 | 0.0 | 0.00 Modify | 0.067351 | 0.067351 | 0.067351 | 0.0 | 0.58 Other | | 0.01473 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17277 ave 17277 max 17277 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: 2.9691e+06 ave 2.9691e+06 max 2.9691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2969098 Ave neighs/atom = 1484.549 Neighbor list builds = 0 Dangerous builds = 0 48580.3650400911 LAMMPS calculation completed