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 = 3.303 3.303 3.303 Created orthogonal box = (0 0 0) to (33.03 33.03 33.03) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.03 33.03 33.03) create_atoms CPU = 0.000 seconds Initial system volume: 36035.0999600026 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_112077942578_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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16114.588 -16114.588 -16180 -16180 253.15 253.15 36035.1 36035.1 1938.8364 1938.8364 1000 -16041.709 -16041.709 -16106.511 -16106.511 250.79087 250.79087 36333.658 36333.658 -2249.5899 -2249.5899 Loop time of 29.2983 on 1 procs for 1000 steps with 2000 atoms Performance: 2.949 ns/day, 8.138 hours/ns, 34.132 timesteps/s, 68.263 katom-step/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.216 | 29.216 | 29.216 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015397 | 0.015397 | 0.015397 | 0.0 | 0.05 Output | 8.4699e-05 | 8.4699e-05 | 8.4699e-05 | 0.0 | 0.00 Modify | 0.060973 | 0.060973 | 0.060973 | 0.0 | 0.21 Other | | 0.00586 | | | 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: 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 = 252.172923997638, Press = -41.9757720995577 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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, 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) = 4.136 | 4.136 | 4.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16041.709 -16041.709 -16106.511 -16106.511 250.79087 250.79087 36333.658 36333.658 -2249.5899 -2249.5899 2000 -16047.486 -16047.486 -16113.286 -16113.286 254.65159 254.65159 36257.424 36257.424 599.68483 599.68483 Loop time of 33.2064 on 1 procs for 1000 steps with 2000 atoms Performance: 2.602 ns/day, 9.224 hours/ns, 30.115 timesteps/s, 60.229 katom-step/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.109 | 33.109 | 33.109 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017981 | 0.017981 | 0.017981 | 0.0 | 0.05 Output | 7.473e-05 | 7.473e-05 | 7.473e-05 | 0.0 | 0.00 Modify | 0.072784 | 0.072784 | 0.072784 | 0.0 | 0.22 Other | | 0.006918 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4313 ave 4313 max 4313 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: 262310 ave 262310 max 262310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262310 Ave neighs/atom = 131.155 Neighbor list builds = 0 Dangerous builds = 0 36260.8664630523 LAMMPS calculation completed