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 = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.2 35.2 35.2) create_atoms CPU = 0.001 seconds Initial system volume: 43614.2081218568 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_444394830472_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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43614.208 43614.208 4217.4031 4217.4031 1000 -17453.803 -17453.803 -17625.736 -17625.736 332.61418 332.61418 43971.345 43971.345 1180.1478 1180.1478 Loop time of 35.8004 on 1 procs for 1000 steps with 4000 atoms Performance: 2.413 ns/day, 9.945 hours/ns, 27.933 timesteps/s, 111.731 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.626 | 35.626 | 35.626 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024442 | 0.024442 | 0.024442 | 0.0 | 0.07 Output | 0.00014536 | 0.00014536 | 0.00014536 | 0.0 | 0.00 Modify | 0.13617 | 0.13617 | 0.13617 | 0.0 | 0.38 Other | | 0.01401 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.913002761245, Press = -60.7258755119745 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17453.803 -17453.803 -17625.736 -17625.736 332.61418 332.61418 43971.345 43971.345 1180.1478 1180.1478 2000 -17451.029 -17451.029 -17626.928 -17626.928 340.2891 340.2891 44016.612 44016.612 -640.81642 -640.81642 Loop time of 38.0946 on 1 procs for 1000 steps with 4000 atoms Performance: 2.268 ns/day, 10.582 hours/ns, 26.250 timesteps/s, 105.002 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 | 37.913 | 37.913 | 37.913 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024904 | 0.024904 | 0.024904 | 0.0 | 0.07 Output | 8.6122e-05 | 8.6122e-05 | 8.6122e-05 | 0.0 | 0.00 Modify | 0.14261 | 0.14261 | 0.14261 | 0.0 | 0.37 Other | | 0.01416 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 315226 ave 315226 max 315226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315226 Ave neighs/atom = 78.8065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.036868598197, Press = -6.18463969574548 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17451.029 -17451.029 -17626.928 -17626.928 340.2891 340.2891 44016.612 44016.612 -640.81642 -640.81642 3000 -17460.514 -17460.514 -17630.902 -17630.902 329.62706 329.62706 44027.391 44027.391 -1206.5002 -1206.5002 Loop time of 37.0307 on 1 procs for 1000 steps with 4000 atoms Performance: 2.333 ns/day, 10.286 hours/ns, 27.005 timesteps/s, 108.018 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 | 36.864 | 36.864 | 36.864 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022749 | 0.022749 | 0.022749 | 0.0 | 0.06 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.13121 | 0.13121 | 0.13121 | 0.0 | 0.35 Other | | 0.01231 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 314962 ave 314962 max 314962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314962 Ave neighs/atom = 78.7405 Neighbor list builds = 0 Dangerous builds = 0 43999.6806531981 LAMMPS calculation completed