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 = 3.9200812 3.9200812 3.9200812 Created orthogonal box = (0 0 0) to (39.200812 39.200812 39.200812) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.200812 39.200812 39.200812) create_atoms CPU = 0.001 seconds Initial system volume: 60240.0312503115 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_601539325066_001#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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22918.117 -22918.117 -23079.988 -23079.988 313.15 313.15 60240.031 60240.031 2870.3265 2870.3265 1000 -22747.403 -22747.403 -22909.594 -22909.594 313.77029 313.77029 60908.743 60908.743 1670.8042 1670.8042 Loop time of 10.7243 on 1 procs for 1000 steps with 4000 atoms Performance: 8.056 ns/day, 2.979 hours/ns, 93.246 timesteps/s, 372.984 katom-step/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.395 | 10.395 | 10.395 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079983 | 0.079983 | 0.079983 | 0.0 | 0.75 Output | 0.00021593 | 0.00021593 | 0.00021593 | 0.0 | 0.00 Modify | 0.20716 | 0.20716 | 0.20716 | 0.0 | 1.93 Other | | 0.04241 | | | 0.40 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.119315617894, Press = 87.7531685842278 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22747.403 -22747.403 -22909.594 -22909.594 313.77029 313.77029 60908.743 60908.743 1670.8042 1670.8042 2000 -22729.098 -22729.098 -22891.264 -22891.264 313.72074 313.72074 60969.917 60969.917 2093.176 2093.176 Loop time of 11.5084 on 1 procs for 1000 steps with 4000 atoms Performance: 7.508 ns/day, 3.197 hours/ns, 86.893 timesteps/s, 347.571 katom-step/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.168 | 11.168 | 11.168 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080592 | 0.080592 | 0.080592 | 0.0 | 0.70 Output | 0.00010666 | 0.00010666 | 0.00010666 | 0.0 | 0.00 Modify | 0.2078 | 0.2078 | 0.2078 | 0.0 | 1.81 Other | | 0.05176 | | | 0.45 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: 577926 ave 577926 max 577926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577926 Ave neighs/atom = 144.4815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.162638228683, Press = 9.45663639452666 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22729.098 -22729.098 -22891.264 -22891.264 313.72074 313.72074 60969.917 60969.917 2093.176 2093.176 3000 -22724.882 -22724.882 -22885.137 -22885.137 310.0231 310.0231 60935.86 60935.86 3992.6715 3992.6715 Loop time of 10.7439 on 1 procs for 1000 steps with 4000 atoms Performance: 8.042 ns/day, 2.984 hours/ns, 93.076 timesteps/s, 372.306 katom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.462 | 10.462 | 10.462 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060844 | 0.060844 | 0.060844 | 0.0 | 0.57 Output | 8.6843e-05 | 8.6843e-05 | 8.6843e-05 | 0.0 | 0.00 Modify | 0.18704 | 0.18704 | 0.18704 | 0.0 | 1.74 Other | | 0.03341 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 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: 579156 ave 579156 max 579156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579156 Ave neighs/atom = 144.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.316290439972, Press = 7.33389792703276 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 = 8.1981926 ghost atom cutoff = 8.1981926 binsize = 4.0990963, 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22724.882 -22724.882 -22885.137 -22885.137 310.0231 310.0231 60935.86 60935.86 3992.6715 3992.6715 4000 -22741.346 -22741.346 -22903.979 -22903.979 314.62517 314.62517 60900.896 60900.896 2159.7602 2159.7602 Loop time of 10.5174 on 1 procs for 1000 steps with 4000 atoms Performance: 8.215 ns/day, 2.922 hours/ns, 95.080 timesteps/s, 380.321 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 | 10.228 | 10.228 | 10.228 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060552 | 0.060552 | 0.060552 | 0.0 | 0.58 Output | 9.3596e-05 | 9.3596e-05 | 9.3596e-05 | 0.0 | 0.00 Modify | 0.19084 | 0.19084 | 0.19084 | 0.0 | 1.81 Other | | 0.0377 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 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: 579352 ave 579352 max 579352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 579352 Ave neighs/atom = 144.838 Neighbor list builds = 0 Dangerous builds = 0 60953.3636345758 LAMMPS calculation completed