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 = 3.5656265 3.5656265 3.5656265 Created orthogonal box = (0 0 0) to (35.656265 35.656265 35.656265) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.656265 35.656265 35.656265) create_atoms CPU = 0.001 seconds Initial system volume: 45332.2795258328 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_579868029681_004#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 = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 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) = 5.827 | 5.827 | 5.827 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58619.653 -58619.653 -58964.114 -58964.114 333.15 333.15 45332.28 45332.28 8116.2584 8116.2584 1000 -58268.631 -58268.631 -58609.852 -58609.852 330.01684 330.01684 45590.857 45590.857 538.2418 538.2418 Loop time of 26.9904 on 1 procs for 1000 steps with 8000 atoms Performance: 3.201 ns/day, 7.497 hours/ns, 37.050 timesteps/s, 296.401 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 | 26.697 | 26.697 | 26.697 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027815 | 0.027815 | 0.027815 | 0.0 | 0.10 Output | 0.00012291 | 0.00012291 | 0.00012291 | 0.0 | 0.00 Modify | 0.24389 | 0.24389 | 0.24389 | 0.0 | 0.90 Other | | 0.02189 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 368000 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.175650066603, Press = 8.58462001624792 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 = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58268.631 -58268.631 -58609.852 -58609.852 330.01684 330.01684 45590.857 45590.857 538.2418 538.2418 2000 -58266.682 -58266.682 -58608.129 -58608.129 330.23548 330.23548 45597.893 45597.893 -146.90904 -146.90904 Loop time of 28.7266 on 1 procs for 1000 steps with 8000 atoms Performance: 3.008 ns/day, 7.980 hours/ns, 34.811 timesteps/s, 278.488 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 | 28.425 | 28.425 | 28.425 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027987 | 0.027987 | 0.027987 | 0.0 | 0.10 Output | 8.6081e-05 | 8.6081e-05 | 8.6081e-05 | 0.0 | 0.00 Modify | 0.25351 | 0.25351 | 0.25351 | 0.0 | 0.88 Other | | 0.02007 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 368000 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.295197340741, Press = -6.7121092607614 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 = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 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) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58266.682 -58266.682 -58608.129 -58608.129 330.23548 330.23548 45597.893 45597.893 -146.90904 -146.90904 3000 -58265.035 -58265.035 -58608.656 -58608.656 332.33823 332.33823 45628.994 45628.994 -2913.0543 -2913.0543 Loop time of 28.2147 on 1 procs for 1000 steps with 8000 atoms Performance: 3.062 ns/day, 7.837 hours/ns, 35.443 timesteps/s, 283.541 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 | 27.917 | 27.917 | 27.917 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027245 | 0.027245 | 0.027245 | 0.0 | 0.10 Output | 0.000229 | 0.000229 | 0.000229 | 0.0 | 0.00 Modify | 0.25024 | 0.25024 | 0.25024 | 0.0 | 0.89 Other | | 0.01981 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 368000 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.238898475859, Press = -5.75586182976752 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 = 4.1 ghost atom cutoff = 4.1 binsize = 2.05, bins = 18 18 18 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58265.035 -58265.035 -58608.656 -58608.656 332.33823 332.33823 45628.994 45628.994 -2913.0543 -2913.0543 4000 -58262.597 -58262.597 -58607.296 -58607.296 333.3806 333.3806 45609.567 45609.567 -883.22667 -883.22667 Loop time of 27.6218 on 1 procs for 1000 steps with 8000 atoms Performance: 3.128 ns/day, 7.673 hours/ns, 36.203 timesteps/s, 289.627 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 | 27.332 | 27.332 | 27.332 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026586 | 0.026586 | 0.026586 | 0.0 | 0.10 Output | 6.9491e-05 | 6.9491e-05 | 6.9491e-05 | 0.0 | 0.00 Modify | 0.24371 | 0.24371 | 0.24371 | 0.0 | 0.88 Other | | 0.01928 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 368000 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 45594.7859492003 LAMMPS calculation completed