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 = 2.8553249 2.8553249 2.8553249 Created orthogonal box = (0 0 0) to (28.553249 28.553249 28.553249) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.553249 28.553249 28.553249) create_atoms CPU = 0.000 seconds Initial system volume: 23279.1219411147 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_807997826449_000#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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8169.1229 -8169.1229 -8244.8702 -8244.8702 293.15 293.15 23279.122 23279.122 3475.4578 3475.4578 1000 -8095.661 -8095.661 -8169.1921 -8169.1921 284.57274 284.57274 23370.628 23370.628 -1354.9135 -1354.9135 Loop time of 4.53261 on 1 procs for 1000 steps with 2000 atoms Performance: 19.062 ns/day, 1.259 hours/ns, 220.623 timesteps/s, 441.247 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 | 4.4361 | 4.4361 | 4.4361 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020657 | 0.020657 | 0.020657 | 0.0 | 0.46 Output | 7.5361e-05 | 7.5361e-05 | 7.5361e-05 | 0.0 | 0.00 Modify | 0.068587 | 0.068587 | 0.068587 | 0.0 | 1.51 Other | | 0.007205 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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 = 292.614107501318, Press = 5.18548923617891 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8095.661 -8095.661 -8169.1921 -8169.1921 284.57274 284.57274 23370.628 23370.628 -1354.9135 -1354.9135 2000 -8088.2293 -8088.2293 -8164.1775 -8164.1775 293.92717 293.92717 23359.632 23359.632 436.64753 436.64753 Loop time of 5.37089 on 1 procs for 1000 steps with 2000 atoms Performance: 16.087 ns/day, 1.492 hours/ns, 186.189 timesteps/s, 372.378 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 | 5.2733 | 5.2733 | 5.2733 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020131 | 0.020131 | 0.020131 | 0.0 | 0.37 Output | 5.6877e-05 | 5.6877e-05 | 5.6877e-05 | 0.0 | 0.00 Modify | 0.070427 | 0.070427 | 0.070427 | 0.0 | 1.31 Other | | 0.006936 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 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: 278242 ave 278242 max 278242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278242 Ave neighs/atom = 139.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.80505879469, Press = 12.5351862249507 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8088.2293 -8088.2293 -8164.1775 -8164.1775 293.92717 293.92717 23359.632 23359.632 436.64753 436.64753 3000 -8086.1358 -8086.1358 -8160.8695 -8160.8695 289.22721 289.22721 23328.365 23328.365 1954.9369 1954.9369 Loop time of 5.39494 on 1 procs for 1000 steps with 2000 atoms Performance: 16.015 ns/day, 1.499 hours/ns, 185.359 timesteps/s, 370.718 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 | 5.3017 | 5.3017 | 5.3017 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019762 | 0.019762 | 0.019762 | 0.0 | 0.37 Output | 3.8823e-05 | 3.8823e-05 | 3.8823e-05 | 0.0 | 0.00 Modify | 0.066846 | 0.066846 | 0.066846 | 0.0 | 1.24 Other | | 0.006567 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 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: 278058 ave 278058 max 278058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278058 Ave neighs/atom = 139.029 Neighbor list builds = 0 Dangerous builds = 0 23362.0004896514 LAMMPS calculation completed d