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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458) create_atoms CPU = 0.000 seconds Initial system volume: 23483.2338195995 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_179420363944_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 -8504.672 -8504.672 -8580.4194 -8580.4194 293.15 293.15 23483.234 23483.234 3445.2758 3445.2758 1000 -8423.3058 -8423.3058 -8499.6941 -8499.6941 295.63033 295.63033 23747.955 23747.955 -1486.8278 -1486.8278 Loop time of 56.3798 on 1 procs for 1000 steps with 2000 atoms Performance: 1.532 ns/day, 15.661 hours/ns, 17.737 timesteps/s, 35.474 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 | 56.287 | 56.287 | 56.287 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016681 | 0.016681 | 0.016681 | 0.0 | 0.03 Output | 0.00011384 | 0.00011384 | 0.00011384 | 0.0 | 0.00 Modify | 0.066859 | 0.066859 | 0.066859 | 0.0 | 0.12 Other | | 0.00894 | | | 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 = 294.029656004285, Press = -5.6306414847129 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 -8423.3058 -8423.3058 -8499.6941 -8499.6941 295.63033 295.63033 23747.955 23747.955 -1486.8278 -1486.8278 2000 -8428.7899 -8428.7899 -8504.5201 -8504.5201 293.08396 293.08396 23714.994 23714.994 -80.55787 -80.55787 Loop time of 63.0026 on 1 procs for 1000 steps with 2000 atoms Performance: 1.371 ns/day, 17.501 hours/ns, 15.872 timesteps/s, 31.745 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 | 62.912 | 62.912 | 62.912 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016333 | 0.016333 | 0.016333 | 0.0 | 0.03 Output | 5.0565e-05 | 5.0565e-05 | 5.0565e-05 | 0.0 | 0.00 Modify | 0.06781 | 0.06781 | 0.06781 | 0.0 | 0.11 Other | | 0.006312 | | | 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: 211832 ave 211832 max 211832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211832 Ave neighs/atom = 105.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.698166171014, Press = 6.87684200855604 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 -8428.7899 -8428.7899 -8504.5201 -8504.5201 293.08396 293.08396 23714.994 23714.994 -80.55787 -80.55787 3000 -8432.9192 -8432.9192 -8507.7216 -8507.7216 289.49306 289.49306 23702.02 23702.02 462.25235 462.25235 Loop time of 62.8914 on 1 procs for 1000 steps with 2000 atoms Performance: 1.374 ns/day, 17.470 hours/ns, 15.900 timesteps/s, 31.801 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 | 62.801 | 62.801 | 62.801 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016067 | 0.016067 | 0.016067 | 0.0 | 0.03 Output | 4.2811e-05 | 4.2811e-05 | 4.2811e-05 | 0.0 | 0.00 Modify | 0.067784 | 0.067784 | 0.067784 | 0.0 | 0.11 Other | | 0.006402 | | | 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: 212618 ave 212618 max 212618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212618 Ave neighs/atom = 106.309 Neighbor list builds = 0 Dangerous builds = 0 23723.2705038211 LAMMPS calculation completed