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_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 = 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 1.7997 on 1 procs for 1000 steps with 2000 atoms Performance: 48.008 ns/day, 0.500 hours/ns, 555.649 timesteps/s, 1.111 Matom-step/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6679 | 1.6679 | 1.6679 | 0.0 | 92.68 Neigh | 0.032902 | 0.032902 | 0.032902 | 0.0 | 1.83 Comm | 0.019361 | 0.019361 | 0.019361 | 0.0 | 1.08 Output | 0.00012863 | 0.00012863 | 0.00012863 | 0.0 | 0.01 Modify | 0.073975 | 0.073975 | 0.073975 | 0.0 | 4.11 Other | | 0.005417 | | | 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 2.70216 on 1 procs for 1000 steps with 2000 atoms Performance: 31.974 ns/day, 0.751 hours/ns, 370.075 timesteps/s, 740.150 katom-step/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5271 | 2.5271 | 2.5271 | 0.0 | 93.52 Neigh | 0.020933 | 0.020933 | 0.020933 | 0.0 | 0.77 Comm | 0.010511 | 0.010511 | 0.010511 | 0.0 | 0.39 Output | 5.1677e-05 | 5.1677e-05 | 5.1677e-05 | 0.0 | 0.00 Modify | 0.1377 | 0.1377 | 0.1377 | 0.0 | 5.10 Other | | 0.005873 | | | 0.22 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 d