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 = 3.3038975 3.3038975 3.3038975 Created orthogonal box = (0 0 0) to (33.038975 33.038975 33.038975) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.038975 33.038975 33.038975) create_atoms CPU = 0.000 seconds Initial system volume: 36064.4817714662 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_645806019892_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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 -16129.292 -16129.292 -16199.872 -16199.872 273.15 273.15 36064.482 36064.482 2090.3602 2090.3602 1000 -16052.716 -16052.716 -16124.044 -16124.044 276.04773 276.04773 36366.814 36366.814 1327.1331 1327.1331 Loop time of 4.28368 on 1 procs for 1000 steps with 2000 atoms Performance: 20.170 ns/day, 1.190 hours/ns, 233.444 timesteps/s, 466.888 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 | 4.1996 | 4.1996 | 4.1996 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015185 | 0.015185 | 0.015185 | 0.0 | 0.35 Output | 9.5268e-05 | 9.5268e-05 | 9.5268e-05 | 0.0 | 0.00 Modify | 0.063051 | 0.063051 | 0.063051 | 0.0 | 1.47 Other | | 0.00578 | | | 0.13 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 = 272.58717210412, Press = 79.6659590634517 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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 -16052.716 -16052.716 -16124.044 -16124.044 276.04773 276.04773 36366.814 36366.814 1327.1331 1327.1331 2000 -16066.91 -16066.91 -16137.712 -16137.712 274.01262 274.01262 36329.832 36329.832 979.08612 979.08612 Loop time of 4.54992 on 1 procs for 1000 steps with 2000 atoms Performance: 18.989 ns/day, 1.264 hours/ns, 219.784 timesteps/s, 439.568 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 | 4.4659 | 4.4659 | 4.4659 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015032 | 0.015032 | 0.015032 | 0.0 | 0.33 Output | 4.4043e-05 | 4.4043e-05 | 4.4043e-05 | 0.0 | 0.00 Modify | 0.063306 | 0.063306 | 0.063306 | 0.0 | 1.39 Other | | 0.005631 | | | 0.12 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: 222298 ave 222298 max 222298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222298 Ave neighs/atom = 111.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.94353368639, Press = 8.17273639631511 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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 -16066.91 -16066.91 -16137.712 -16137.712 274.01262 274.01262 36329.832 36329.832 979.08612 979.08612 3000 -16063.619 -16063.619 -16133.6 -16133.6 270.83301 270.83301 36411.496 36411.496 -2423.2759 -2423.2759 Loop time of 4.6037 on 1 procs for 1000 steps with 2000 atoms Performance: 18.768 ns/day, 1.279 hours/ns, 217.217 timesteps/s, 434.433 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5199 | 4.5199 | 4.5199 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015063 | 0.015063 | 0.015063 | 0.0 | 0.33 Output | 6.1966e-05 | 6.1966e-05 | 6.1966e-05 | 0.0 | 0.00 Modify | 0.063112 | 0.063112 | 0.063112 | 0.0 | 1.37 Other | | 0.005551 | | | 0.12 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: 223370 ave 223370 max 223370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223370 Ave neighs/atom = 111.685 Neighbor list builds = 0 Dangerous builds = 0 36382.5459972777 LAMMPS calculation completed