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 = 3.3025381 3.3025381 3.3025381 Created orthogonal box = (0 0 0) to (33.025381 33.025381 33.025381) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.025381 33.025381 33.025381) create_atoms CPU = 0.000 seconds Initial system volume: 36019.9819546838 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_950828638160_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 = 8.3953378 ghost atom cutoff = 8.3953378 binsize = 4.1976689, 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 -16099.088 -16099.088 -16180.003 -16180.003 313.15 313.15 36019.982 36019.982 2399.4472 2399.4472 1000 -16009.333 -16009.333 -16091.411 -16091.411 317.65085 317.65085 36143.47 36143.47 -863.61694 -863.61694 Loop time of 4.28611 on 1 procs for 1000 steps with 2000 atoms Performance: 20.158 ns/day, 1.191 hours/ns, 233.312 timesteps/s, 466.624 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 | 4.1944 | 4.1944 | 4.1944 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019865 | 0.019865 | 0.019865 | 0.0 | 0.46 Output | 4.7349e-05 | 4.7349e-05 | 4.7349e-05 | 0.0 | 0.00 Modify | 0.065158 | 0.065158 | 0.065158 | 0.0 | 1.52 Other | | 0.006615 | | | 0.15 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 = 311.979163038212, Press = 7.20568180080994 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 = 8.3953378 ghost atom cutoff = 8.3953378 binsize = 4.1976689, 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16009.333 -16009.333 -16091.411 -16091.411 317.65085 317.65085 36143.47 36143.47 -863.61694 -863.61694 2000 -16017.63 -16017.63 -16101.905 -16101.905 326.15372 326.15372 36098.337 36098.337 2498.4377 2498.4377 Loop time of 5.02744 on 1 procs for 1000 steps with 2000 atoms Performance: 17.186 ns/day, 1.397 hours/ns, 198.908 timesteps/s, 397.817 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 | 4.9364 | 4.9364 | 4.9364 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019816 | 0.019816 | 0.019816 | 0.0 | 0.39 Output | 5.4873e-05 | 5.4873e-05 | 5.4873e-05 | 0.0 | 0.00 Modify | 0.064917 | 0.064917 | 0.064917 | 0.0 | 1.29 Other | | 0.006241 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5385 ave 5385 max 5385 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: 274896 ave 274896 max 274896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274896 Ave neighs/atom = 137.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.824156531095, Press = 8.97160978700436 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 = 8.3953378 ghost atom cutoff = 8.3953378 binsize = 4.1976689, 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 -16017.63 -16017.63 -16101.905 -16101.905 326.15372 326.15372 36098.337 36098.337 2498.4377 2498.4377 3000 -16021.727 -16021.727 -16104.079 -16104.079 318.71005 318.71005 36151.326 36151.326 -301.09167 -301.09167 Loop time of 5.07567 on 1 procs for 1000 steps with 2000 atoms Performance: 17.022 ns/day, 1.410 hours/ns, 197.018 timesteps/s, 394.036 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 | 4.9854 | 4.9854 | 4.9854 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019516 | 0.019516 | 0.019516 | 0.0 | 0.38 Output | 5.3571e-05 | 5.3571e-05 | 5.3571e-05 | 0.0 | 0.00 Modify | 0.064421 | 0.064421 | 0.064421 | 0.0 | 1.27 Other | | 0.006307 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 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: 273678 ave 273678 max 273678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273678 Ave neighs/atom = 136.839 Neighbor list builds = 0 Dangerous builds = 0 36136.8300360283 LAMMPS calculation completed