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 = 2.8509979 2.8509979 2.8509979 Created orthogonal box = (0 0 0) to (28.509979 28.509979 28.509979) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.509979 28.509979 28.509979) create_atoms CPU = 0.000 seconds Initial system volume: 23173.4489947895 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_075279800195_002#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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8489.4196 -8489.4196 -8559.9991 -8559.9991 273.15 273.15 23173.449 23173.449 3253.1805 3253.1805 1000 -8425.4625 -8425.4625 -8496.2251 -8496.2251 273.85862 273.85862 23420.557 23420.557 1980.5474 1980.5474 Loop time of 29.7242 on 1 procs for 1000 steps with 2000 atoms Performance: 2.907 ns/day, 8.257 hours/ns, 33.643 timesteps/s, 67.285 katom-step/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.627 | 29.627 | 29.627 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017116 | 0.017116 | 0.017116 | 0.0 | 0.06 Output | 0.00011183 | 0.00011183 | 0.00011183 | 0.0 | 0.00 Modify | 0.072519 | 0.072519 | 0.072519 | 0.0 | 0.24 Other | | 0.006972 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442004565179, Press = 154.176440677362 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8425.4625 -8425.4625 -8496.2251 -8496.2251 273.85862 273.85862 23420.557 23420.557 1980.5474 1980.5474 2000 -8419.4303 -8419.4303 -8491.5444 -8491.5444 279.08896 279.08896 23465.444 23465.444 -15.558216 -15.558216 Loop time of 46.9857 on 1 procs for 1000 steps with 2000 atoms Performance: 1.839 ns/day, 13.052 hours/ns, 21.283 timesteps/s, 42.566 katom-step/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.76 | 46.76 | 46.76 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042928 | 0.042928 | 0.042928 | 0.0 | 0.09 Output | 6.4171e-05 | 6.4171e-05 | 6.4171e-05 | 0.0 | 0.00 Modify | 0.1756 | 0.1756 | 0.1756 | 0.0 | 0.37 Other | | 0.007308 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 216284 ave 216284 max 216284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216284 Ave neighs/atom = 108.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.740700000689, Press = 7.59820244112194 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8419.4303 -8419.4303 -8491.5444 -8491.5444 279.08896 279.08896 23465.444 23465.444 -15.558216 -15.558216 3000 -8425.0954 -8425.0954 -8493.9436 -8493.9436 266.4496 266.4496 23456.846 23456.846 -165.04372 -165.04372 Loop time of 49.9361 on 1 procs for 1000 steps with 2000 atoms Performance: 1.730 ns/day, 13.871 hours/ns, 20.026 timesteps/s, 40.051 katom-step/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.79 | 49.79 | 49.79 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024302 | 0.024302 | 0.024302 | 0.0 | 0.05 Output | 7.419e-05 | 7.419e-05 | 7.419e-05 | 0.0 | 0.00 Modify | 0.11511 | 0.11511 | 0.11511 | 0.0 | 0.23 Other | | 0.007076 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 215494 ave 215494 max 215494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215494 Ave neighs/atom = 107.747 Neighbor list builds = 0 Dangerous builds = 0 23458.2499242226 LAMMPS calculation completed