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 = 3.5657198 3.5657198 3.5657198 Created orthogonal box = (0 0 0) to (35.657198 35.657198 35.657198) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.657198 35.657198 35.657198) create_atoms CPU = 0.001 seconds Initial system volume: 45335.8374670428 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_751442731010_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 = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58641.062 -58641.062 -58985.523 -58985.523 333.15 333.15 45335.837 45335.837 8115.6805 8115.6805 1000 -58290.803 -58290.803 -58623.027 -58623.027 321.3144 321.3144 45605.106 45605.106 -1375.9651 -1375.9651 Loop time of 56.3979 on 1 procs for 1000 steps with 8000 atoms Performance: 1.532 ns/day, 15.666 hours/ns, 17.731 timesteps/s, 141.849 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 | 56.069 | 56.069 | 56.069 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044497 | 0.044497 | 0.044497 | 0.0 | 0.08 Output | 0.00012371 | 0.00012371 | 0.00012371 | 0.0 | 0.00 Modify | 0.25571 | 0.25571 | 0.25571 | 0.0 | 0.45 Other | | 0.02811 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 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: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.044232702208, Press = -164.908112195285 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 = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58290.803 -58290.803 -58623.027 -58623.027 321.3144 321.3144 45605.106 45605.106 -1375.9651 -1375.9651 2000 -58287.339 -58287.339 -58633.477 -58633.477 334.77162 334.77162 45597.975 45597.975 -868.69225 -868.69225 Loop time of 55.1413 on 1 procs for 1000 steps with 8000 atoms Performance: 1.567 ns/day, 15.317 hours/ns, 18.135 timesteps/s, 145.082 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.821 | 54.821 | 54.821 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042743 | 0.042743 | 0.042743 | 0.0 | 0.08 Output | 7.6543e-05 | 7.6543e-05 | 7.6543e-05 | 0.0 | 0.00 Modify | 0.25245 | 0.25245 | 0.25245 | 0.0 | 0.46 Other | | 0.0254 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 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: 1.24036e+06 ave 1.24036e+06 max 1.24036e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1240362 Ave neighs/atom = 155.04525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.156575767028, Press = -9.9188176485802 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 = 5.8838 ghost atom cutoff = 5.8838 binsize = 2.9419, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58287.339 -58287.339 -58633.477 -58633.477 334.77162 334.77162 45597.975 45597.975 -868.69225 -868.69225 3000 -58284.571 -58284.571 -58634.784 -58634.784 338.71248 338.71248 45566.641 45566.641 2491.5625 2491.5625 Loop time of 54.0266 on 1 procs for 1000 steps with 8000 atoms Performance: 1.599 ns/day, 15.007 hours/ns, 18.509 timesteps/s, 148.075 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 | 53.726 | 53.726 | 53.726 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040126 | 0.040126 | 0.040126 | 0.0 | 0.07 Output | 0.00012106 | 0.00012106 | 0.00012106 | 0.0 | 0.00 Modify | 0.23987 | 0.23987 | 0.23987 | 0.0 | 0.44 Other | | 0.0206 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 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: 1.24087e+06 ave 1.24087e+06 max 1.24087e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1240874 Ave neighs/atom = 155.10925 Neighbor list builds = 0 Dangerous builds = 0 45588.3545347888 LAMMPS calculation completed