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 = 5.5850004 5.5850004 5.5850004 Created orthogonal box = (0 0 0) to (55.850004 55.850004 55.850004) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (55.850004 55.850004 55.850004) create_atoms CPU = 0.000 seconds Initial system volume: 174208.612265895 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_874930365376_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 = 9.2605 ghost atom cutoff = 9.2605 binsize = 4.63025, bins = 13 13 13 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) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1593.9165 -1593.9165 -1679.9995 -1679.9995 333.15 333.15 174208.61 174208.61 527.79641 527.79641 1000 -1453.5432 -1453.5432 -1542.4697 -1542.4697 344.15474 344.15474 186433.15 186433.15 -15.734034 -15.734034 Loop time of 1.73448 on 1 procs for 1000 steps with 2000 atoms Performance: 49.813 ns/day, 0.482 hours/ns, 576.542 timesteps/s, 1.153 Matom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6282 | 1.6282 | 1.6282 | 0.0 | 93.88 Neigh | 0.028194 | 0.028194 | 0.028194 | 0.0 | 1.63 Comm | 0.011249 | 0.011249 | 0.011249 | 0.0 | 0.65 Output | 5.5985e-05 | 5.5985e-05 | 5.5985e-05 | 0.0 | 0.00 Modify | 0.061554 | 0.061554 | 0.061554 | 0.0 | 3.55 Other | | 0.005184 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2722 ave 2722 max 2722 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: 71086 ave 71086 max 71086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71086 Ave neighs/atom = 35.543 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 334.409516799059, Press = 5.29504477347075 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 = 9.2605 ghost atom cutoff = 9.2605 binsize = 4.63025, bins = 13 13 13 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) = 3.324 | 3.324 | 3.324 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1453.5432 -1453.5432 -1542.4697 -1542.4697 344.15474 344.15474 186433.15 186433.15 -15.734034 -15.734034 2000 -1470.0127 -1470.0127 -1551.7333 -1551.7333 316.26714 316.26714 184825.44 184825.44 21.870731 21.870731 Loop time of 1.79403 on 1 procs for 1000 steps with 2000 atoms Performance: 48.160 ns/day, 0.498 hours/ns, 557.404 timesteps/s, 1.115 Matom-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 | 1.693 | 1.693 | 1.693 | 0.0 | 94.37 Neigh | 0.021812 | 0.021812 | 0.021812 | 0.0 | 1.22 Comm | 0.010702 | 0.010702 | 0.010702 | 0.0 | 0.60 Output | 4.3592e-05 | 4.3592e-05 | 4.3592e-05 | 0.0 | 0.00 Modify | 0.063425 | 0.063425 | 0.063425 | 0.0 | 3.54 Other | | 0.005099 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2716 ave 2716 max 2716 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: 71164 ave 71164 max 71164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71164 Ave neighs/atom = 35.582 Neighbor list builds = 7 Dangerous builds = 0 185973.959258031 LAMMPS calculation completed