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 = 3.8903558 3.8903558 3.8903558 Created orthogonal box = (0 0 0) to (38.903558 38.903558 38.903558) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (38.903558 38.903558 38.903558) create_atoms CPU = 0.001 seconds Initial system volume: 58880.0239059409 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_993644691224_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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, 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 -15488.45 -15488.45 -15639.983 -15639.983 293.15 293.15 58880.024 58880.024 2749.6535 2749.6535 1000 -15331.75 -15331.75 -15482.839 -15482.839 292.2922 292.2922 59697.402 59697.402 -422.90591 -422.90591 Loop time of 10.296 on 1 procs for 1000 steps with 4000 atoms Performance: 8.392 ns/day, 2.860 hours/ns, 97.125 timesteps/s, 388.499 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 | 10.124 | 10.124 | 10.124 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029892 | 0.029892 | 0.029892 | 0.0 | 0.29 Output | 6.4751e-05 | 6.4751e-05 | 6.4751e-05 | 0.0 | 0.00 Modify | 0.12944 | 0.12944 | 0.12944 | 0.0 | 1.26 Other | | 0.01292 | | | 0.13 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 = 293.662352295129, Press = -8.01945300432173 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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, 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) = 5.481 | 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 1000 -15331.75 -15331.75 -15482.839 -15482.839 292.2922 292.2922 59697.402 59697.402 -422.90591 -422.90591 2000 -15337.45 -15337.45 -15486.15 -15486.15 287.66992 287.66992 59668.551 59668.551 -176.16464 -176.16464 Loop time of 11.0505 on 1 procs for 1000 steps with 4000 atoms Performance: 7.819 ns/day, 3.070 hours/ns, 90.494 timesteps/s, 361.975 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 | 10.875 | 10.875 | 10.875 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030009 | 0.030009 | 0.030009 | 0.0 | 0.27 Output | 5.2288e-05 | 5.2288e-05 | 5.2288e-05 | 0.0 | 0.00 Modify | 0.13276 | 0.13276 | 0.13276 | 0.0 | 1.20 Other | | 0.01292 | | | 0.12 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: 576452 ave 576452 max 576452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576452 Ave neighs/atom = 144.113 Neighbor list builds = 0 Dangerous builds = 0 59684.1292559793 LAMMPS calculation completed d