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 = 5.4294019 5.4294019 5.4294019 Created orthogonal box = (0 0 0) to (54.294019 54.294019 54.294019) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.294019 54.294019 54.294019) create_atoms CPU = 0.001 seconds WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) Initial system volume: 160050.11109082 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_080526771943_001#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 = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 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) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36695.541 -36695.541 -37040.002 -37040.002 333.15 333.15 160050.11 160050.11 2298.803 2298.803 1000 -36335.502 -36335.502 -36677.589 -36677.589 330.85411 330.85411 161107.33 161107.33 465.67232 465.67232 Loop time of 51.5918 on 1 procs for 1000 steps with 8000 atoms Performance: 1.675 ns/day, 14.331 hours/ns, 19.383 timesteps/s, 155.063 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 | 51.276 | 51.276 | 51.276 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028542 | 0.028542 | 0.028542 | 0.0 | 0.06 Output | 0.00014245 | 0.00014245 | 0.00014245 | 0.0 | 0.00 Modify | 0.26358 | 0.26358 | 0.26358 | 0.0 | 0.51 Other | | 0.02372 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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 = 34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.48291642903, Press = 14.7342252814625 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 = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36335.502 -36335.502 -36677.589 -36677.589 330.85411 330.85411 161107.33 161107.33 465.67232 465.67232 2000 -36339.73 -36339.73 -36687.702 -36687.702 336.54593 336.54593 161255.25 161255.25 -642.56944 -642.56944 Loop time of 52.3095 on 1 procs for 1000 steps with 8000 atoms Performance: 1.652 ns/day, 14.530 hours/ns, 19.117 timesteps/s, 152.936 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 | 51.983 | 51.983 | 51.983 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028591 | 0.028591 | 0.028591 | 0.0 | 0.05 Output | 7.5932e-05 | 7.5932e-05 | 7.5932e-05 | 0.0 | 0.00 Modify | 0.27345 | 0.27345 | 0.27345 | 0.0 | 0.52 Other | | 0.02454 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272518 ave 272518 max 272518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272518 Ave neighs/atom = 34.06475 Neighbor list builds = 0 Dangerous builds = 0 161158.229421608 LAMMPS calculation completed