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 = 2.8809778 2.8809778 2.8809778 Created orthogonal box = (0 0 0) to (28.809778 28.809778 28.809778) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.809778 28.809778 28.809778) create_atoms CPU = 0.000 seconds Initial system volume: 23912.2122169252 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_134550636109_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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8134.5883 -8134.5883 -8200 -8200 253.15 253.15 23912.212 23912.212 2921.8191 2921.8191 1000 -8064.9855 -8064.9855 -8129.7803 -8129.7803 250.76229 250.76229 24071.618 24071.618 -586.90843 -586.90843 Loop time of 13.4496 on 1 procs for 1000 steps with 2000 atoms Performance: 6.424 ns/day, 3.736 hours/ns, 74.352 timesteps/s, 148.704 katom-step/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.358 | 13.358 | 13.358 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011808 | 0.011808 | 0.011808 | 0.0 | 0.09 Output | 0.0001127 | 0.0001127 | 0.0001127 | 0.0 | 0.00 Modify | 0.074813 | 0.074813 | 0.074813 | 0.0 | 0.56 Other | | 0.005333 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.212556070357, Press = -9.08863255761208 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8064.9855 -8064.9855 -8129.7803 -8129.7803 250.76229 250.76229 24071.618 24071.618 -586.90843 -586.90843 2000 -8065.6575 -8065.6575 -8133.713 -8133.713 263.38165 263.38165 24074.097 24074.097 -1404.3671 -1404.3671 Loop time of 25.9581 on 1 procs for 1000 steps with 2000 atoms Performance: 3.328 ns/day, 7.211 hours/ns, 38.524 timesteps/s, 77.047 katom-step/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.863 | 25.863 | 25.863 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018199 | 0.018199 | 0.018199 | 0.0 | 0.07 Output | 6.7227e-05 | 6.7227e-05 | 6.7227e-05 | 0.0 | 0.00 Modify | 0.071756 | 0.071756 | 0.071756 | 0.0 | 0.28 Other | | 0.005247 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949 ave 2949 max 2949 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: 116132 ave 116132 max 116132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116132 Ave neighs/atom = 58.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.281360407495, Press = -7.8654622372775 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8065.6575 -8065.6575 -8133.713 -8133.713 263.38165 263.38165 24074.097 24074.097 -1404.3671 -1404.3671 3000 -8066.9618 -8066.9618 -8132.2488 -8132.2488 252.66738 252.66738 24027.818 24027.818 2379.3265 2379.3265 Loop time of 31.6677 on 1 procs for 1000 steps with 2000 atoms Performance: 2.728 ns/day, 8.797 hours/ns, 31.578 timesteps/s, 63.156 katom-step/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.484 | 31.484 | 31.484 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013069 | 0.013069 | 0.013069 | 0.0 | 0.04 Output | 7.2186e-05 | 7.2186e-05 | 7.2186e-05 | 0.0 | 0.00 Modify | 0.16478 | 0.16478 | 0.16478 | 0.0 | 0.52 Other | | 0.005507 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 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: 116112 ave 116112 max 116112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116112 Ave neighs/atom = 58.056 Neighbor list builds = 0 Dangerous builds = 0 24059.5733969514 LAMMPS calculation completed