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 = 3.5184747 3.5184747 3.5184747 Created orthogonal box = (0 0 0) to (35.184747 35.184747 35.184747) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.184747 35.184747 35.184747) create_atoms CPU = 0.001 seconds Initial system volume: 43557.5334906293 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_922363340570_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 = 8 ghost atom cutoff = 8 binsize = 4, 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 : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17221.028 -17221.028 -17382.899 -17382.899 313.15 313.15 43557.533 43557.533 3969.4725 3969.4725 1000 -17055.777 -17055.777 -17218.891 -17218.891 315.55395 315.55395 43838.016 43838.016 3233.6502 3233.6502 Loop time of 14.5792 on 1 procs for 1000 steps with 4000 atoms Performance: 5.926 ns/day, 4.050 hours/ns, 68.591 timesteps/s, 274.364 katom-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 | 14.384 | 14.384 | 14.384 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033831 | 0.033831 | 0.033831 | 0.0 | 0.23 Output | 0.00011491 | 0.00011491 | 0.00011491 | 0.0 | 0.00 Modify | 0.14415 | 0.14415 | 0.14415 | 0.0 | 0.99 Other | | 0.01665 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.532275515361, Press = 108.052275169678 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 = 8 ghost atom cutoff = 8 binsize = 4, 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17055.777 -17055.777 -17218.891 -17218.891 315.55395 315.55395 43838.016 43838.016 3233.6502 3233.6502 2000 -17044.787 -17044.787 -17206.547 -17206.547 312.93558 312.93558 43889.959 43889.959 1043.4048 1043.4048 Loop time of 14.2791 on 1 procs for 1000 steps with 4000 atoms Performance: 6.051 ns/day, 3.966 hours/ns, 70.033 timesteps/s, 280.130 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.093 | 14.093 | 14.093 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031179 | 0.031179 | 0.031179 | 0.0 | 0.22 Output | 7.9629e-05 | 7.9629e-05 | 7.9629e-05 | 0.0 | 0.00 Modify | 0.14046 | 0.14046 | 0.14046 | 0.0 | 0.98 Other | | 0.0144 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787582 ave 787582 max 787582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787582 Ave neighs/atom = 196.8955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.976958356116, Press = 8.08320503381496 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 = 8 ghost atom cutoff = 8 binsize = 4, 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 : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17044.787 -17044.787 -17206.547 -17206.547 312.93558 312.93558 43889.959 43889.959 1043.4048 1043.4048 3000 -17045.584 -17045.584 -17207.664 -17207.664 313.55443 313.55443 43922.233 43922.233 -6.5129049 -6.5129049 Loop time of 14.0955 on 1 procs for 1000 steps with 4000 atoms Performance: 6.130 ns/day, 3.915 hours/ns, 70.945 timesteps/s, 283.779 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.927 | 13.927 | 13.927 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030492 | 0.030492 | 0.030492 | 0.0 | 0.22 Output | 0.00016228 | 0.00016228 | 0.00016228 | 0.0 | 0.00 Modify | 0.12552 | 0.12552 | 0.12552 | 0.0 | 0.89 Other | | 0.01223 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 785908 ave 785908 max 785908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785908 Ave neighs/atom = 196.477 Neighbor list builds = 0 Dangerous builds = 0 43907.8237718279 LAMMPS calculation completed d