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 = 6.1647246 6.1647246 6.1647246 Created orthogonal box = (0 0 0) to (61.647246 61.647246 61.647246) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (61.647246 61.647246 61.647246) create_atoms CPU = 0.001 seconds Initial system volume: 234283.138936338 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_648694198005_004#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 = 12.8 ghost atom cutoff = 12.8 binsize = 6.4, bins = 10 10 10 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -444.80152 -444.80152 -617.01053 -617.01053 333.15 333.15 234283.14 234283.14 785.11617 785.11617 1000 -129.37771 -129.37771 -302.53484 -302.53484 334.9842 334.9842 412076.33 412076.33 7.4069809 7.4069809 Loop time of 10.3717 on 1 procs for 1000 steps with 4000 atoms Performance: 8.330 ns/day, 2.881 hours/ns, 96.416 timesteps/s, 385.664 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 | 9.7681 | 9.7681 | 9.7681 | 0.0 | 94.18 Neigh | 0.40574 | 0.40574 | 0.40574 | 0.0 | 3.91 Comm | 0.032594 | 0.032594 | 0.032594 | 0.0 | 0.31 Output | 0.00010447 | 0.00010447 | 0.00010447 | 0.0 | 0.00 Modify | 0.151 | 0.151 | 0.151 | 0.0 | 1.46 Other | | 0.01416 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5796 ave 5796 max 5796 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: 342404 ave 342404 max 342404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342404 Ave neighs/atom = 85.601 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 333.853408904466, Press = 7.10810210581144 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 = 12.8 ghost atom cutoff = 12.8 binsize = 6.4, bins = 12 12 12 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) = 4.706 | 4.706 | 4.706 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -129.37771 -129.37771 -302.53484 -302.53484 334.9842 334.9842 412076.33 412076.33 7.4069809 7.4069809 2000 -57.913081 -57.913081 -230.21526 -230.21526 333.33024 333.33024 534466.83 534466.83 1.0020909 1.0020909 Loop time of 5.88737 on 1 procs for 1000 steps with 4000 atoms Performance: 14.675 ns/day, 1.635 hours/ns, 169.855 timesteps/s, 679.421 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 | 5.5693 | 5.5693 | 5.5693 | 0.0 | 94.60 Neigh | 0.16255 | 0.16255 | 0.16255 | 0.0 | 2.76 Comm | 0.021498 | 0.021498 | 0.021498 | 0.0 | 0.37 Output | 6.2336e-05 | 6.2336e-05 | 6.2336e-05 | 0.0 | 0.00 Modify | 0.12305 | 0.12305 | 0.12305 | 0.0 | 2.09 Other | | 0.01088 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5120 ave 5120 max 5120 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: 264004 ave 264004 max 264004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264004 Ave neighs/atom = 66.001 Neighbor list builds = 15 Dangerous builds = 0 464609.76695697 LAMMPS calculation completed ed