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 = 3.0310889 3.0310889 3.0310889 Created orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) create_atoms CPU = 0.000 seconds Initial system volume: 27848.1295338222 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_868364924829_001#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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10529.42 -10529.42 -10600 -10600 273.15 273.15 27848.13 27848.13 2707.0734 2707.0734 1000 -10451.847 -10451.847 -10523.516 -10523.516 277.36882 277.36882 28036.526 28036.526 -521.04458 -521.04458 Loop time of 11.1942 on 1 procs for 1000 steps with 2000 atoms Performance: 7.718 ns/day, 3.110 hours/ns, 89.332 timesteps/s, 178.663 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 | 11.113 | 11.113 | 11.113 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011427 | 0.011427 | 0.011427 | 0.0 | 0.10 Output | 0.00012751 | 0.00012751 | 0.00012751 | 0.0 | 0.00 Modify | 0.064085 | 0.064085 | 0.064085 | 0.0 | 0.57 Other | | 0.005584 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.812094007353, Press = 113.063521146919 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10451.847 -10451.847 -10523.516 -10523.516 277.36882 277.36882 28036.526 28036.526 -521.04458 -521.04458 2000 -10447.886 -10447.886 -10519.368 -10519.368 276.64433 276.64433 28053.282 28053.282 -744.28726 -744.28726 Loop time of 16.1184 on 1 procs for 1000 steps with 2000 atoms Performance: 5.360 ns/day, 4.477 hours/ns, 62.041 timesteps/s, 124.082 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 | 16.043 | 16.043 | 16.043 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010605 | 0.010605 | 0.010605 | 0.0 | 0.07 Output | 6.1686e-05 | 6.1686e-05 | 6.1686e-05 | 0.0 | 0.00 Modify | 0.060276 | 0.060276 | 0.060276 | 0.0 | 0.37 Other | | 0.004737 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.006028642139, Press = 5.29765898755409 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10447.886 -10447.886 -10519.368 -10519.368 276.64433 276.64433 28053.282 28053.282 -744.28726 -744.28726 3000 -10451.535 -10451.535 -10523.197 -10523.197 277.34019 277.34019 28019.547 28019.547 388.42608 388.42608 Loop time of 16.1776 on 1 procs for 1000 steps with 2000 atoms Performance: 5.341 ns/day, 4.494 hours/ns, 61.814 timesteps/s, 123.628 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 | 16.103 | 16.103 | 16.103 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010531 | 0.010531 | 0.010531 | 0.0 | 0.07 Output | 6.0082e-05 | 6.0082e-05 | 6.0082e-05 | 0.0 | 0.00 Modify | 0.059615 | 0.059615 | 0.059615 | 0.0 | 0.37 Other | | 0.004614 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 115960 ave 115960 max 115960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115960 Ave neighs/atom = 57.98 Neighbor list builds = 0 Dangerous builds = 0 28022.4584685913 LAMMPS calculation completed ted