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 = 5.431 5.431 5.431 Created orthogonal box = (0 0 0) to (54.31 54.31 54.31) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.31 54.31 54.31) create_atoms CPU = 0.001 seconds Initial system volume: 160191.478143953 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_430846853065_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 = 6 ghost atom cutoff = 6 binsize = 3, 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) = 4.689 | 4.689 | 4.689 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36695.539 -36695.539 -37040 -37040 333.15 333.15 160191.48 160191.48 2296.781 2296.781 1000 -36363.517 -36363.517 -36695.237 -36695.237 320.82747 320.82747 161748.34 161748.34 1123.1664 1123.1664 Loop time of 23.2899 on 1 procs for 1000 steps with 8000 atoms Performance: 3.710 ns/day, 6.469 hours/ns, 42.937 timesteps/s, 343.497 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 | 22.982 | 22.982 | 22.982 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029325 | 0.029325 | 0.029325 | 0.0 | 0.13 Output | 0.00017296 | 0.00017296 | 0.00017296 | 0.0 | 0.00 Modify | 0.25465 | 0.25465 | 0.25465 | 0.0 | 1.09 Other | | 0.02385 | | | 0.10 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: 368000 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.211963094362, Press = 55.3841735698462 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 = 6 ghost atom cutoff = 6 binsize = 3, 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36363.517 -36363.517 -36695.237 -36695.237 320.82747 320.82747 161748.34 161748.34 1123.1664 1123.1664 2000 -36354.168 -36354.168 -36705.116 -36705.116 339.42378 339.42378 161879.57 161879.57 297.07102 297.07102 Loop time of 25.684 on 1 procs for 1000 steps with 8000 atoms Performance: 3.364 ns/day, 7.134 hours/ns, 38.935 timesteps/s, 311.478 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 | 25.372 | 25.372 | 25.372 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029351 | 0.029351 | 0.029351 | 0.0 | 0.11 Output | 9.082e-05 | 9.082e-05 | 9.082e-05 | 0.0 | 0.00 Modify | 0.26136 | 0.26136 | 0.26136 | 0.0 | 1.02 Other | | 0.02163 | | | 0.08 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: 348050 ave 348050 max 348050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348050 Ave neighs/atom = 43.50625 Neighbor list builds = 0 Dangerous builds = 0 161977.145327737 LAMMPS calculation completed d