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 = 2.7947814 2.7947814 2.7947814 Created orthogonal box = (0 0 0) to (27.947814 27.947814 27.947814) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (27.947814 27.947814 27.947814) create_atoms CPU = 0.000 seconds Initial system volume: 21829.4863178415 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_803527979660_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8218.4043 -8218.4043 -8288.9838 -8288.9838 273.15 273.15 21829.486 21829.486 3453.4669 3453.4669 1000 -8175.6808 -8175.6808 -8246.7429 -8246.7429 275.01798 275.01798 22328.516 22328.516 1991.6613 1991.6613 Loop time of 5.72822 on 1 procs for 1000 steps with 2000 atoms Performance: 15.083 ns/day, 1.591 hours/ns, 174.574 timesteps/s, 349.149 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 | 5.6146 | 5.6146 | 5.6146 | 0.0 | 98.02 Neigh | 0.018786 | 0.018786 | 0.018786 | 0.0 | 0.33 Comm | 0.020701 | 0.020701 | 0.020701 | 0.0 | 0.36 Output | 9.7914e-05 | 9.7914e-05 | 9.7914e-05 | 0.0 | 0.00 Modify | 0.06676 | 0.06676 | 0.06676 | 0.0 | 1.17 Other | | 0.00729 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5507 ave 5507 max 5507 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: 342952 ave 342952 max 342952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342952 Ave neighs/atom = 171.476 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.762859350258, Press = 74.4088916382615 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8175.6808 -8175.6808 -8246.7429 -8246.7429 275.01798 275.01798 22328.516 22328.516 1991.6613 1991.6613 2000 -8206.4554 -8206.4554 -8277.1977 -8277.1977 273.77998 273.77998 22212.629 22212.629 1446.7562 1446.7562 Loop time of 6.29436 on 1 procs for 1000 steps with 2000 atoms Performance: 13.727 ns/day, 1.748 hours/ns, 158.872 timesteps/s, 317.745 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 | 6.1805 | 6.1805 | 6.1805 | 0.0 | 98.19 Neigh | 0.019809 | 0.019809 | 0.019809 | 0.0 | 0.31 Comm | 0.020095 | 0.020095 | 0.020095 | 0.0 | 0.32 Output | 4.8732e-05 | 4.8732e-05 | 4.8732e-05 | 0.0 | 0.00 Modify | 0.067276 | 0.067276 | 0.067276 | 0.0 | 1.07 Other | | 0.006659 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5539 ave 5539 max 5539 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: 350304 ave 350304 max 350304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350304 Ave neighs/atom = 175.152 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.004590839915, Press = 7.30133169768116 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8206.4554 -8206.4554 -8277.1977 -8277.1977 273.77998 273.77998 22212.629 22212.629 1446.7562 1446.7562 3000 -8209.9808 -8209.9808 -8279.0179 -8279.0179 267.18074 267.18074 22227.097 22227.097 -613.42131 -613.42131 Loop time of 6.32226 on 1 procs for 1000 steps with 2000 atoms Performance: 13.666 ns/day, 1.756 hours/ns, 158.171 timesteps/s, 316.343 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 | 6.2266 | 6.2266 | 6.2266 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020375 | 0.020375 | 0.020375 | 0.0 | 0.32 Output | 4.3351e-05 | 4.3351e-05 | 4.3351e-05 | 0.0 | 0.00 Modify | 0.068467 | 0.068467 | 0.068467 | 0.0 | 1.08 Other | | 0.006725 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5529 ave 5529 max 5529 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: 350786 ave 350786 max 350786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350786 Ave neighs/atom = 175.393 Neighbor list builds = 0 Dangerous builds = 0 22255.0027125444 LAMMPS calculation completed