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 = 3.0299595 3.0299595 3.0299595 Created orthogonal box = (0 0 0) to (30.299595 30.299595 30.299595) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (30.299595 30.299595 30.299595) create_atoms CPU = 0.000 seconds Initial system volume: 27817.0125570601 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_944449444863_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 = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10539.085 -10539.085 -10620 -10620 313.15 313.15 27817.013 27817.013 3106.995 3106.995 1000 -10459.881 -10459.881 -10540.358 -10540.358 311.454 311.454 28333.626 28333.626 -332.10374 -332.10374 Loop time of 2.18461 on 1 procs for 1000 steps with 2000 atoms Performance: 39.549 ns/day, 0.607 hours/ns, 457.747 timesteps/s, 915.495 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 | 2.0895 | 2.0895 | 2.0895 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017361 | 0.017361 | 0.017361 | 0.0 | 0.79 Output | 5.9081e-05 | 5.9081e-05 | 5.9081e-05 | 0.0 | 0.00 Modify | 0.070981 | 0.070981 | 0.070981 | 0.0 | 3.25 Other | | 0.00666 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.699669233895, Press = -35.1752914468203 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 = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, 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 : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10459.881 -10459.881 -10540.358 -10540.358 311.454 311.454 28333.626 28333.626 -332.10374 -332.10374 2000 -10456.798 -10456.798 -10537.441 -10537.441 312.09848 312.09848 28343.617 28343.617 -566.55884 -566.55884 Loop time of 2.70669 on 1 procs for 1000 steps with 2000 atoms Performance: 31.921 ns/day, 0.752 hours/ns, 369.454 timesteps/s, 738.909 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 | 2.6103 | 2.6103 | 2.6103 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016812 | 0.016812 | 0.016812 | 0.0 | 0.62 Output | 4.7609e-05 | 4.7609e-05 | 4.7609e-05 | 0.0 | 0.00 Modify | 0.072904 | 0.072904 | 0.072904 | 0.0 | 2.69 Other | | 0.006613 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 138098 ave 138098 max 138098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138098 Ave neighs/atom = 69.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.504427971968, Press = -7.90924890384831 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 = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, 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 : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10456.798 -10456.798 -10537.441 -10537.441 312.09848 312.09848 28343.617 28343.617 -566.55884 -566.55884 3000 -10453.903 -10453.903 -10530.495 -10530.495 296.41779 296.41779 28366.148 28366.148 -289.93579 -289.93579 Loop time of 2.33624 on 1 procs for 1000 steps with 2000 atoms Performance: 36.983 ns/day, 0.649 hours/ns, 428.038 timesteps/s, 856.076 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 | 2.2545 | 2.2545 | 2.2545 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014301 | 0.014301 | 0.014301 | 0.0 | 0.61 Output | 4.3622e-05 | 4.3622e-05 | 4.3622e-05 | 0.0 | 0.00 Modify | 0.061866 | 0.061866 | 0.061866 | 0.0 | 2.65 Other | | 0.005489 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 138508 ave 138508 max 138508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138508 Ave neighs/atom = 69.254 Neighbor list builds = 0 Dangerous builds = 0 28332.6313722988 LAMMPS calculation completed