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 = 3.5224675 3.5224675 3.5224675 Created orthogonal box = (0 0 0) to (35.224675 35.224675 35.224675) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.224675 35.224675 35.224675) create_atoms CPU = 0.001 seconds Initial system volume: 43705.9909139024 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_763197941039_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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17653.442 -17653.442 -17794.636 -17794.636 273.15 273.15 43705.991 43705.991 3450.536 3450.536 1000 -17515.192 -17515.192 -17656.644 -17656.644 273.64914 273.64914 44744.025 44744.025 -1684.4171 -1684.4171 Loop time of 7.93726 on 1 procs for 1000 steps with 4000 atoms Performance: 10.885 ns/day, 2.205 hours/ns, 125.988 timesteps/s, 503.952 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 | 7.7514 | 7.7514 | 7.7514 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03281 | 0.03281 | 0.03281 | 0.0 | 0.41 Output | 9.3085e-05 | 9.3085e-05 | 9.3085e-05 | 0.0 | 0.00 Modify | 0.13968 | 0.13968 | 0.13968 | 0.0 | 1.76 Other | | 0.01331 | | | 0.17 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.48309926134, Press = -52.3038706366302 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, 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) = 5.479 | 5.479 | 5.479 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17515.192 -17515.192 -17656.644 -17656.644 273.64914 273.64914 44744.025 44744.025 -1684.4171 -1684.4171 2000 -17518.587 -17518.587 -17659.2 -17659.2 272.02376 272.02376 44696.333 44696.333 -219.14874 -219.14874 Loop time of 8.12593 on 1 procs for 1000 steps with 4000 atoms Performance: 10.633 ns/day, 2.257 hours/ns, 123.063 timesteps/s, 492.251 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 | 7.9561 | 7.9561 | 7.9561 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027293 | 0.027293 | 0.027293 | 0.0 | 0.34 Output | 6.7146e-05 | 6.7146e-05 | 6.7146e-05 | 0.0 | 0.00 Modify | 0.13028 | 0.13028 | 0.13028 | 0.0 | 1.60 Other | | 0.01219 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7910 ave 7910 max 7910 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: 555602 ave 555602 max 555602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 555602 Ave neighs/atom = 138.9005 Neighbor list builds = 0 Dangerous builds = 0 44697.9833352869 LAMMPS calculation completed