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 = 6.143843 6.143843 6.143843 Created orthogonal box = (0 0 0) to (61.43843 61.43843 61.43843) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (61.43843 61.43843 61.43843) create_atoms CPU = 0.001 seconds Initial system volume: 231910.452548941 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_849320763277_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 = 17.9 ghost atom cutoff = 17.9 binsize = 8.95, bins = 7 7 7 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) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -493.68906 -493.68906 -665.89806 -665.89806 333.15 333.15 231910.45 231910.45 793.149 793.149 1000 -175.86312 -175.86312 -346.06581 -346.06581 329.26865 329.26865 392136.29 392136.29 -0.76114595 -0.76114595 Loop time of 24.1457 on 1 procs for 1000 steps with 4000 atoms Performance: 3.578 ns/day, 6.707 hours/ns, 41.415 timesteps/s, 165.661 katom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.262 | 23.262 | 23.262 | 0.0 | 96.34 Neigh | 0.67083 | 0.67083 | 0.67083 | 0.0 | 2.78 Comm | 0.045479 | 0.045479 | 0.045479 | 0.0 | 0.19 Output | 0.00015154 | 0.00015154 | 0.00015154 | 0.0 | 0.00 Modify | 0.14697 | 0.14697 | 0.14697 | 0.0 | 0.61 Other | | 0.01981 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9207 ave 9207 max 9207 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: 981014 ave 981014 max 981014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 981014 Ave neighs/atom = 245.2535 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 332.081686040562, Press = 3.69532338257519 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 = 17.9 ghost atom cutoff = 17.9 binsize = 8.95, bins = 9 9 9 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) = 7.138 | 7.138 | 7.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -175.86312 -175.86312 -346.06581 -346.06581 329.26865 329.26865 392136.29 392136.29 -0.76114595 -0.76114595 2000 -106.32274 -106.32274 -279.86902 -279.86902 335.73705 335.73705 480604.57 480604.57 -30.284538 -30.284538 Loop time of 18.303 on 1 procs for 1000 steps with 4000 atoms Performance: 4.721 ns/day, 5.084 hours/ns, 54.636 timesteps/s, 218.544 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.775 | 17.775 | 17.775 | 0.0 | 97.11 Neigh | 0.31482 | 0.31482 | 0.31482 | 0.0 | 1.72 Comm | 0.038548 | 0.038548 | 0.038548 | 0.0 | 0.21 Output | 9.4016e-05 | 9.4016e-05 | 9.4016e-05 | 0.0 | 0.00 Modify | 0.15549 | 0.15549 | 0.15549 | 0.0 | 0.85 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 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: 802076 ave 802076 max 802076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802076 Ave neighs/atom = 200.519 Neighbor list builds = 13 Dangerous builds = 0 432157.975123142 LAMMPS calculation completed