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 = 2.8509989 2.8509989 2.8509989 Created orthogonal box = (0 0 0) to (28.509989 28.509989 28.509989) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.509989 28.509989 28.509989) create_atoms CPU = 0.000 seconds Initial system volume: 23173.4740665253 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_262519520678_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 = 7 ghost atom cutoff = 7 binsize = 3.5, 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 -8489.4168 -8489.4168 -8559.9963 -8559.9963 273.15 273.15 23173.474 23173.474 3253.1742 3253.1742 1000 -8424.6234 -8424.6234 -8494.054 -8494.054 268.70325 268.70325 23452.722 23452.722 1100.9503 1100.9503 Loop time of 41.4853 on 1 procs for 1000 steps with 2000 atoms Performance: 2.083 ns/day, 11.524 hours/ns, 24.105 timesteps/s, 48.210 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 | 41.394 | 41.394 | 41.394 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014929 | 0.014929 | 0.014929 | 0.0 | 0.04 Output | 0.00013105 | 0.00013105 | 0.00013105 | 0.0 | 0.00 Modify | 0.069774 | 0.069774 | 0.069774 | 0.0 | 0.17 Other | | 0.006339 | | | 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203627871905, Press = 139.037110475917 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 ghost atom cutoff = 7 binsize = 3.5, 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 : 1000 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 1000 -8424.6234 -8424.6234 -8494.054 -8494.054 268.70325 268.70325 23452.722 23452.722 1100.9503 1100.9503 2000 -8422.4868 -8422.4868 -8492.7392 -8492.7392 271.88406 271.88406 23484.405 23484.405 -615.24499 -615.24499 Loop time of 44.4096 on 1 procs for 1000 steps with 2000 atoms Performance: 1.946 ns/day, 12.336 hours/ns, 22.518 timesteps/s, 45.035 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.322 | 44.322 | 44.322 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015284 | 0.015284 | 0.015284 | 0.0 | 0.03 Output | 7.9129e-05 | 7.9129e-05 | 7.9129e-05 | 0.0 | 0.00 Modify | 0.066285 | 0.066285 | 0.066285 | 0.0 | 0.15 Other | | 0.006061 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 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: 245824 ave 245824 max 245824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245824 Ave neighs/atom = 122.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.435713361129, Press = 5.24144103246126 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 ghost atom cutoff = 7 binsize = 3.5, 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 : 2000 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 2000 -8422.4868 -8422.4868 -8492.7392 -8492.7392 271.88406 271.88406 23484.405 23484.405 -615.24499 -615.24499 3000 -8420.1249 -8420.1249 -8491.4169 -8491.4169 275.90767 275.90767 23482.674 23482.674 -97.363112 -97.363112 Loop time of 41.6567 on 1 procs for 1000 steps with 2000 atoms Performance: 2.074 ns/day, 11.571 hours/ns, 24.006 timesteps/s, 48.011 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.577 | 41.577 | 41.577 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014051 | 0.014051 | 0.014051 | 0.0 | 0.03 Output | 7.8427e-05 | 7.8427e-05 | 7.8427e-05 | 0.0 | 0.00 Modify | 0.060399 | 0.060399 | 0.060399 | 0.0 | 0.14 Other | | 0.005271 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 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: 245134 ave 245134 max 245134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245134 Ave neighs/atom = 122.567 Neighbor list builds = 0 Dangerous builds = 0 23479.7993570764 LAMMPS calculation completed