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 = 0.000 seconds Initial system volume: 23483.5175609808 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_196726067688_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 -8509.4205 -8509.4205 -8580 -8580 273.15 273.15 23483.518 23483.518 3210.2051 3210.2051 1000 -8432.8205 -8432.8205 -8502.8933 -8502.8933 271.18869 271.18869 23675.079 23675.079 2728.3596 2728.3596 Loop time of 14.1009 on 1 procs for 1000 steps with 2000 atoms Performance: 6.127 ns/day, 3.917 hours/ns, 70.918 timesteps/s, 141.835 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 | 14.018 | 14.018 | 14.018 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011711 | 0.011711 | 0.011711 | 0.0 | 0.08 Output | 4.8672e-05 | 4.8672e-05 | 4.8672e-05 | 0.0 | 0.00 Modify | 0.065623 | 0.065623 | 0.065623 | 0.0 | 0.47 Other | | 0.005563 | | | 0.04 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 = 272.289883414092, Press = 135.66205463642 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 -8432.8205 -8432.8205 -8502.8933 -8502.8933 271.18869 271.18869 23675.079 23675.079 2728.3596 2728.3596 2000 -8441.7823 -8441.7823 -8509.6436 -8509.6436 262.63011 262.63011 23691.812 23691.812 237.78915 237.78915 Loop time of 16.2611 on 1 procs for 1000 steps with 2000 atoms Performance: 5.313 ns/day, 4.517 hours/ns, 61.496 timesteps/s, 122.993 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 | 16.184 | 16.184 | 16.184 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010396 | 0.010396 | 0.010396 | 0.0 | 0.06 Output | 4.6327e-05 | 4.6327e-05 | 4.6327e-05 | 0.0 | 0.00 Modify | 0.061881 | 0.061881 | 0.061881 | 0.0 | 0.38 Other | | 0.004764 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 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: 116982 ave 116982 max 116982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116982 Ave neighs/atom = 58.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.902555370388, Press = 7.7149318455092 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 -8441.7823 -8441.7823 -8509.6436 -8509.6436 262.63011 262.63011 23691.812 23691.812 237.78915 237.78915 3000 -8436.0968 -8436.0968 -8504.5546 -8504.5546 264.93869 264.93869 23712.443 23712.443 -132.27873 -132.27873 Loop time of 16.2141 on 1 procs for 1000 steps with 2000 atoms Performance: 5.329 ns/day, 4.504 hours/ns, 61.675 timesteps/s, 123.349 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 | 16.138 | 16.138 | 16.138 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010357 | 0.010357 | 0.010357 | 0.0 | 0.06 Output | 5.2969e-05 | 5.2969e-05 | 5.2969e-05 | 0.0 | 0.00 Modify | 0.060764 | 0.060764 | 0.060764 | 0.0 | 0.37 Other | | 0.004796 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958 ave 2958 max 2958 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: 116836 ave 116836 max 116836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116836 Ave neighs/atom = 58.418 Neighbor list builds = 0 Dangerous builds = 0 23705.7571343736 LAMMPS calculation completed