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 = 3.8787405 3.8787405 3.8787405 Created orthogonal box = (0 0 0) to (38.787405 38.787405 38.787405) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (38.787405 38.787405 38.787405) create_atoms CPU = 0.001 seconds Initial system volume: 58354.2055928296 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_115316750986_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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15428.871 -15428.871 -15601.08 -15601.08 333.15 333.15 58354.206 58354.206 3152.2102 3152.2102 1000 -15252.877 -15252.877 -15427.268 -15427.268 337.37043 337.37043 59515.261 59515.261 -1788.1364 -1788.1364 Loop time of 19.826 on 1 procs for 1000 steps with 4000 atoms Performance: 4.358 ns/day, 5.507 hours/ns, 50.439 timesteps/s, 201.755 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.626 | 19.626 | 19.626 | 0.0 | 98.99 Neigh | 0.022132 | 0.022132 | 0.022132 | 0.0 | 0.11 Comm | 0.026324 | 0.026324 | 0.026324 | 0.0 | 0.13 Output | 9.0259e-05 | 9.0259e-05 | 9.0259e-05 | 0.0 | 0.00 Modify | 0.13662 | 0.13662 | 0.13662 | 0.0 | 0.69 Other | | 0.01441 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 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: 531012 ave 531012 max 531012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531012 Ave neighs/atom = 132.753 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.496013699285, Press = -100.533619064916 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 = 7.6187641 ghost atom cutoff = 7.6187641 binsize = 3.809382, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15252.877 -15252.877 -15427.268 -15427.268 337.37043 337.37043 59515.261 59515.261 -1788.1364 -1788.1364 2000 -15255.215 -15255.215 -15424.773 -15424.773 328.02098 328.02098 59463.753 59463.753 171.401 171.401 Loop time of 20.4305 on 1 procs for 1000 steps with 4000 atoms Performance: 4.229 ns/day, 5.675 hours/ns, 48.946 timesteps/s, 195.785 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 | 20.243 | 20.243 | 20.243 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026037 | 0.026037 | 0.026037 | 0.0 | 0.13 Output | 9.9146e-05 | 9.9146e-05 | 9.9146e-05 | 0.0 | 0.00 Modify | 0.14509 | 0.14509 | 0.14509 | 0.0 | 0.71 Other | | 0.01673 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5876 ave 5876 max 5876 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: 536290 ave 536290 max 536290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536290 Ave neighs/atom = 134.0725 Neighbor list builds = 0 Dangerous builds = 0 59487.1146007827 LAMMPS calculation completed