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 = 4.0329885 4.0329885 4.0329885 Created orthogonal box = (0 0 0) to (40.329885 40.329885 40.329885) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.329885 40.329885 40.329885) create_atoms CPU = 0.001 seconds Initial system volume: 65596.5429674878 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_140175748626_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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 6 6 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) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11521.453 -11521.453 -11693.662 -11693.662 333.15 333.15 65596.543 65596.543 2804.0901 2804.0901 1000 -11346.704 -11346.704 -11518.329 -11518.329 332.02054 332.02054 66389.269 66389.269 1168.64 1168.64 Loop time of 34.3667 on 1 procs for 1000 steps with 4000 atoms Performance: 2.514 ns/day, 9.546 hours/ns, 29.098 timesteps/s, 116.392 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 | 34.178 | 34.178 | 34.178 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049852 | 0.049852 | 0.049852 | 0.0 | 0.15 Output | 0.00017914 | 0.00017914 | 0.00017914 | 0.0 | 0.00 Modify | 0.1209 | 0.1209 | 0.1209 | 0.0 | 0.35 Other | | 0.01774 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.696e+06 ave 2.696e+06 max 2.696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2696000 Ave neighs/atom = 674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.032218035451, Press = 104.48773615044 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 6 6 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) = 16.42 | 16.42 | 16.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11346.704 -11346.704 -11518.329 -11518.329 332.02054 332.02054 66389.269 66389.269 1168.64 1168.64 2000 -11339.476 -11339.476 -11512.783 -11512.783 335.27318 335.27318 66509.381 66509.381 83.762229 83.762229 Loop time of 34.7032 on 1 procs for 1000 steps with 4000 atoms Performance: 2.490 ns/day, 9.640 hours/ns, 28.816 timesteps/s, 115.263 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 | 34.505 | 34.505 | 34.505 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04982 | 0.04982 | 0.04982 | 0.0 | 0.14 Output | 6.1104e-05 | 6.1104e-05 | 6.1104e-05 | 0.0 | 0.00 Modify | 0.1296 | 0.1296 | 0.1296 | 0.0 | 0.37 Other | | 0.01895 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.61188e+06 ave 2.61188e+06 max 2.61188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2611880 Ave neighs/atom = 652.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.567580114581, Press = 6.32987437145188 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 6 6 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) = 16.42 | 16.42 | 16.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11339.476 -11339.476 -11512.783 -11512.783 335.27318 335.27318 66509.381 66509.381 83.762229 83.762229 3000 -11351.7 -11351.7 -11517.742 -11517.742 321.22042 321.22042 66514.049 66514.049 -294.13658 -294.13658 Loop time of 34.8191 on 1 procs for 1000 steps with 4000 atoms Performance: 2.481 ns/day, 9.672 hours/ns, 28.720 timesteps/s, 114.879 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 | 34.621 | 34.621 | 34.621 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050197 | 0.050197 | 0.050197 | 0.0 | 0.14 Output | 6.1856e-05 | 6.1856e-05 | 6.1856e-05 | 0.0 | 0.00 Modify | 0.12917 | 0.12917 | 0.12917 | 0.0 | 0.37 Other | | 0.01854 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.60804e+06 ave 2.60804e+06 max 2.60804e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2608042 Ave neighs/atom = 652.0105 Neighbor list builds = 0 Dangerous builds = 0 66499.8712514322 LAMMPS calculation completed