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 = 2.880978 2.880978 2.880978 Created orthogonal box = (0 0 0) to (28.80978 28.80978 28.80978) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.80978 28.80978 28.80978) create_atoms CPU = 0.000 seconds Initial system volume: 23912.2161128496 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_880803040302_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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8124.2527 -8124.2527 -8200 -8200 293.15 293.15 23912.216 23912.216 3383.522 3383.522 1000 -8044.5494 -8044.5494 -8120.8869 -8120.8869 295.43388 295.43388 24142.008 24142.008 1885.9905 1885.9905 Loop time of 17.0212 on 1 procs for 1000 steps with 2000 atoms Performance: 5.076 ns/day, 4.728 hours/ns, 58.750 timesteps/s, 117.500 katom-step/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.902 | 16.902 | 16.902 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034039 | 0.034039 | 0.034039 | 0.0 | 0.20 Output | 8.1112e-05 | 8.1112e-05 | 8.1112e-05 | 0.0 | 0.00 Modify | 0.079215 | 0.079215 | 0.079215 | 0.0 | 0.47 Other | | 0.006207 | | | 0.04 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.525574153, Press = 173.555364139905 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8044.5494 -8044.5494 -8120.8869 -8120.8869 295.43388 295.43388 24142.008 24142.008 1885.9905 1885.9905 2000 -8045.5956 -8045.5956 -8120.7862 -8120.7862 290.99537 290.99537 24165.926 24165.926 -173.74887 -173.74887 Loop time of 29.5527 on 1 procs for 1000 steps with 2000 atoms Performance: 2.924 ns/day, 8.209 hours/ns, 33.838 timesteps/s, 67.676 katom-step/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.348 | 29.348 | 29.348 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016117 | 0.016117 | 0.016117 | 0.0 | 0.05 Output | 5.886e-05 | 5.886e-05 | 5.886e-05 | 0.0 | 0.00 Modify | 0.1826 | 0.1826 | 0.1826 | 0.0 | 0.62 Other | | 0.006111 | | | 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: 127938 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.046725091744, Press = 7.97323074645358 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8045.5956 -8045.5956 -8120.7862 -8120.7862 290.99537 290.99537 24165.926 24165.926 -173.74887 -173.74887 3000 -8047.7473 -8047.7473 -8121.7255 -8121.7255 286.30336 286.30336 24190.91 24190.91 -2324.1538 -2324.1538 Loop time of 38.8352 on 1 procs for 1000 steps with 2000 atoms Performance: 2.225 ns/day, 10.788 hours/ns, 25.750 timesteps/s, 51.500 katom-step/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.528 | 38.528 | 38.528 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047128 | 0.047128 | 0.047128 | 0.0 | 0.12 Output | 5.9511e-05 | 5.9511e-05 | 5.9511e-05 | 0.0 | 0.00 Modify | 0.2536 | 0.2536 | 0.2536 | 0.0 | 0.65 Other | | 0.006219 | | | 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: 127960 ave 127960 max 127960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127960 Ave neighs/atom = 63.98 Neighbor list builds = 0 Dangerous builds = 0 24160.5320511873 LAMMPS calculation completed