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 = 3.8848589 3.8848589 3.8848589 Created orthogonal box = (0 0 0) to (38.848589 38.848589 38.848589) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (38.848589 38.848589 38.848589) create_atoms CPU = 0.001 seconds Initial system volume: 58630.7905438033 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_114797992931_000#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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, 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 -15500.479 -15500.479 -15641.673 -15641.673 273.15 273.15 58630.791 58630.791 2572.2412 2572.2412 1000 -15350.174 -15350.174 -15491.992 -15491.992 274.35709 274.35709 59264.517 59264.517 -618.33492 -618.33492 Loop time of 4.93722 on 1 procs for 1000 steps with 4000 atoms Performance: 17.500 ns/day, 1.371 hours/ns, 202.543 timesteps/s, 810.172 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 | 4.7735 | 4.7735 | 4.7735 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022379 | 0.022379 | 0.022379 | 0.0 | 0.45 Output | 0.00016312 | 0.00016312 | 0.00016312 | 0.0 | 0.00 Modify | 0.12855 | 0.12855 | 0.12855 | 0.0 | 2.60 Other | | 0.01266 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.789698755026, Press = 20.7566951457821 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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15350.174 -15350.174 -15491.992 -15491.992 274.35709 274.35709 59264.517 59264.517 -618.33492 -618.33492 2000 -15353.325 -15353.325 -15495.716 -15495.716 275.46594 275.46594 59270.955 59270.955 -1224.9729 -1224.9729 Loop time of 8.39598 on 1 procs for 1000 steps with 4000 atoms Performance: 10.291 ns/day, 2.332 hours/ns, 119.105 timesteps/s, 476.419 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 | 8.2192 | 8.2192 | 8.2192 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02445 | 0.02445 | 0.02445 | 0.0 | 0.29 Output | 6.6124e-05 | 6.6124e-05 | 6.6124e-05 | 0.0 | 0.00 Modify | 0.14058 | 0.14058 | 0.14058 | 0.0 | 1.67 Other | | 0.01164 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 469250 ave 469250 max 469250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469250 Ave neighs/atom = 117.3125 Neighbor list builds = 0 Dangerous builds = 0 59239.2168784722 LAMMPS calculation completed