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 = 3.6375068 3.6375068 3.6375068 Created orthogonal box = (0 0 0) to (36.375068 36.375068 36.375068) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.375068 36.375068 36.375068) create_atoms CPU = 0.001 seconds Initial system volume: 48129.5109598337 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_865505436319_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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 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) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 34756.737 34756.737 34584.528 34584.528 333.15 333.15 48129.511 48129.511 3821.7076 3821.7076 1000 34945.597 34945.597 34768.935 34768.935 341.76397 341.76397 48929.735 48929.735 2186.1993 2186.1993 Loop time of 16.4058 on 1 procs for 1000 steps with 4000 atoms Performance: 5.266 ns/day, 4.557 hours/ns, 60.954 timesteps/s, 243.817 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 | 16.24 | 16.24 | 16.24 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029254 | 0.029254 | 0.029254 | 0.0 | 0.18 Output | 0.00020967 | 0.00020967 | 0.00020967 | 0.0 | 0.00 Modify | 0.12324 | 0.12324 | 0.12324 | 0.0 | 0.75 Other | | 0.01282 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 992000 ave 992000 max 992000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992000 Ave neighs/atom = 248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.374065559393, Press = 0.170806359163612 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 34945.597 34945.597 34768.935 34768.935 341.76397 341.76397 48929.735 48929.735 2186.1993 2186.1993 2000 34967.811 34967.811 34791.643 34791.643 340.81012 340.81012 49120.847 49120.847 262.42911 262.42911 Loop time of 18.1306 on 1 procs for 1000 steps with 4000 atoms Performance: 4.765 ns/day, 5.036 hours/ns, 55.156 timesteps/s, 220.622 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 | 17.962 | 17.962 | 17.962 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02998 | 0.02998 | 0.02998 | 0.0 | 0.17 Output | 8.3958e-05 | 8.3958e-05 | 8.3958e-05 | 0.0 | 0.00 Modify | 0.12665 | 0.12665 | 0.12665 | 0.0 | 0.70 Other | | 0.01169 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8337 ave 8337 max 8337 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: 957568 ave 957568 max 957568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 957568 Ave neighs/atom = 239.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.244164613626, Press = -6.38077629655599 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 9 9 9 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 34967.811 34967.811 34791.643 34791.643 340.81012 340.81012 49120.847 49120.847 262.42911 262.42911 3000 34949.215 34949.215 34776.403 34776.403 334.31742 334.31742 49030.113 49030.113 35.888911 35.888911 Loop time of 19.1308 on 1 procs for 1000 steps with 4000 atoms Performance: 4.516 ns/day, 5.314 hours/ns, 52.272 timesteps/s, 209.087 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 | 18.957 | 18.957 | 18.957 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031207 | 0.031207 | 0.031207 | 0.0 | 0.16 Output | 6.5673e-05 | 6.5673e-05 | 6.5673e-05 | 0.0 | 0.00 Modify | 0.13048 | 0.13048 | 0.13048 | 0.0 | 0.68 Other | | 0.01204 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8323 ave 8323 max 8323 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: 953326 ave 953326 max 953326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953326 Ave neighs/atom = 238.3315 Neighbor list builds = 0 Dangerous builds = 0 49020.3317135013 LAMMPS calculation completed