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 = 5.1434772 5.1434772 5.1434772 Created orthogonal box = (0 0 0) to (51.434772 51.434772 51.434772) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (51.434772 51.434772 51.434772) create_atoms CPU = 0.001 seconds Initial system volume: 136072.526342787 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 6 6 6 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) = 22.84 | 22.84 | 22.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -4211.3812 -4211.3812 -4342.2373 -4342.2373 253.15 253.15 136072.53 136072.53 1027.1702 1027.1702 1000 -4072.9776 -4072.9776 -4201.4562 -4201.4562 248.55054 248.55054 139391.61 139391.61 -5.7084949 -5.7084949 Loop time of 21.9608 on 1 procs for 1000 steps with 4000 atoms Performance: 3.934 ns/day, 6.100 hours/ns, 45.536 timesteps/s, 182.143 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 | 21.665 | 21.665 | 21.665 | 0.0 | 98.65 Neigh | 0.070472 | 0.070472 | 0.070472 | 0.0 | 0.32 Comm | 0.068207 | 0.068207 | 0.068207 | 0.0 | 0.31 Output | 0.00052227 | 0.00052227 | 0.00052227 | 0.0 | 0.00 Modify | 0.13431 | 0.13431 | 0.13431 | 0.0 | 0.61 Other | | 0.02243 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 4.12486e+06 ave 4.12486e+06 max 4.12486e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4124856 Ave neighs/atom = 1031.214 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 252.779007853532, Press = 16.4142821665682 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 6 6 6 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) = 22.33 | 22.33 | 22.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -4072.9776 -4072.9776 -4201.4562 -4201.4562 248.55054 248.55054 139391.61 139391.61 -5.7084949 -5.7084949 2000 -4066.1572 -4066.1572 -4194.1429 -4194.1429 247.59702 247.59702 139609.17 139609.17 -148.53038 -148.53038 Loop time of 21.6595 on 1 procs for 1000 steps with 4000 atoms Performance: 3.989 ns/day, 6.017 hours/ns, 46.169 timesteps/s, 184.676 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.419 | 21.419 | 21.419 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069296 | 0.069296 | 0.069296 | 0.0 | 0.32 Output | 0.00010199 | 0.00010199 | 0.00010199 | 0.0 | 0.00 Modify | 0.14197 | 0.14197 | 0.14197 | 0.0 | 0.66 Other | | 0.0292 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17580 ave 17580 max 17580 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: 4.12204e+06 ave 4.12204e+06 max 4.12204e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4122040 Ave neighs/atom = 1030.51 Neighbor list builds = 0 Dangerous builds = 0 139323.047475523 LAMMPS calculation completed ed