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 = 3.561292 3.561292 3.561292 Created orthogonal box = (0 0 0) to (35.61292 35.61292 35.61292) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.61292 35.61292 35.61292) create_atoms CPU = 0.001 seconds Initial system volume: 45167.1578417994 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_667792548433_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 = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 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) = 8.652 | 8.652 | 8.652 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58650.051 -58650.051 -58994.512 -58994.512 333.15 333.15 45167.158 45167.158 8145.815 8145.815 1000 -58294.653 -58294.653 -58634.044 -58634.044 328.24616 328.24616 45376.484 45376.484 -2369.0424 -2369.0424 Loop time of 14.7835 on 1 procs for 1000 steps with 8000 atoms Performance: 5.844 ns/day, 4.107 hours/ns, 67.643 timesteps/s, 541.144 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 | 14.489 | 14.489 | 14.489 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032863 | 0.032863 | 0.032863 | 0.0 | 0.22 Output | 9.2944e-05 | 9.2944e-05 | 9.2944e-05 | 0.0 | 0.00 Modify | 0.23956 | 0.23956 | 0.23956 | 0.0 | 1.62 Other | | 0.02165 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 688000 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.267132389901, Press = -189.230748944639 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 = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58294.653 -58294.653 -58634.044 -58634.044 328.24616 328.24616 45376.484 45376.484 -2369.0424 -2369.0424 2000 -58292.803 -58292.803 -58634.641 -58634.641 330.61336 330.61336 45342.408 45342.408 1117.6101 1117.6101 Loop time of 21.1051 on 1 procs for 1000 steps with 8000 atoms Performance: 4.094 ns/day, 5.863 hours/ns, 47.382 timesteps/s, 379.055 katom-step/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.683 | 20.683 | 20.683 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036946 | 0.036946 | 0.036946 | 0.0 | 0.18 Output | 7.8588e-05 | 7.8588e-05 | 7.8588e-05 | 0.0 | 0.00 Modify | 0.35136 | 0.35136 | 0.35136 | 0.0 | 1.66 Other | | 0.03414 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 688460 ave 688460 max 688460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688460 Ave neighs/atom = 86.0575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.271558414184, Press = -9.21765257541784 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 = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58292.803 -58292.803 -58634.641 -58634.641 330.61336 330.61336 45342.408 45342.408 1117.6101 1117.6101 3000 -58297.187 -58297.187 -58643.109 -58643.109 334.56327 334.56327 45347.964 45347.964 545.54184 545.54184 Loop time of 15.2572 on 1 procs for 1000 steps with 8000 atoms Performance: 5.663 ns/day, 4.238 hours/ns, 65.543 timesteps/s, 524.342 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 | 14.949 | 14.949 | 14.949 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033495 | 0.033495 | 0.033495 | 0.0 | 0.22 Output | 8.2946e-05 | 8.2946e-05 | 8.2946e-05 | 0.0 | 0.00 Modify | 0.25041 | 0.25041 | 0.25041 | 0.0 | 1.64 Other | | 0.02436 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 688420 ave 688420 max 688420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688420 Ave neighs/atom = 86.0525 Neighbor list builds = 0 Dangerous builds = 0 45353.6679798466 LAMMPS calculation completed