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 = 6.4891188 6.4891188 6.4891188 Created orthogonal box = (0 0 0) to (64.891188 64.891188 64.891188) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (64.891188 64.891188 64.891188) create_atoms CPU = 0.001 seconds Initial system volume: 273248.110660992 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_935641703527_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 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 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) = 5.44 | 5.44 | 5.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -24857.484 -24857.484 -25119.228 -25119.228 253.15 253.15 273248.11 273248.11 1023.1622 1023.1622 1000 -24585.826 -24585.826 -24851.356 -24851.356 256.81004 256.81004 276182.23 276182.23 136.34802 136.34802 Loop time of 142.453 on 1 procs for 1000 steps with 8000 atoms Performance: 0.607 ns/day, 39.570 hours/ns, 7.020 timesteps/s, 56.159 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.16 | 142.16 | 142.16 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028464 | 0.028464 | 0.028464 | 0.0 | 0.02 Output | 0.00011004 | 0.00011004 | 0.00011004 | 0.0 | 0.00 Modify | 0.24174 | 0.24174 | 0.24174 | 0.0 | 0.17 Other | | 0.02285 | | | 0.02 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.093427441085, Press = -7.74777500296032 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 ghost atom cutoff = 8 binsize = 4, bins = 17 17 17 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) = 5.061 | 5.061 | 5.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -24585.826 -24585.826 -24851.356 -24851.356 256.81004 256.81004 276182.23 276182.23 136.34802 136.34802 2000 -24576.554 -24576.554 -24837.441 -24837.441 252.31989 252.31989 276516.41 276516.41 -180.48692 -180.48692 Loop time of 145.841 on 1 procs for 1000 steps with 8000 atoms Performance: 0.592 ns/day, 40.511 hours/ns, 6.857 timesteps/s, 54.854 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.55 | 145.55 | 145.55 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028224 | 0.028224 | 0.028224 | 0.0 | 0.02 Output | 7.4871e-05 | 7.4871e-05 | 7.4871e-05 | 0.0 | 0.00 Modify | 0.24515 | 0.24515 | 0.24515 | 0.0 | 0.17 Other | | 0.0209 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6847 ave 6847 max 6847 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: 478778 ave 478778 max 478778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478778 Ave neighs/atom = 59.84725 Neighbor list builds = 0 Dangerous builds = 0 276288.959867131 LAMMPS calculation completed d d