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 = 2.860342 2.860342 2.860342 Created orthogonal box = (0 0 0) to (28.60342 28.60342 28.60342) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.60342 28.60342 28.60342) create_atoms CPU = 0.000 seconds Initial system volume: 23402.0495396402 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_803527979660_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8515.8004 -8515.8004 -8601.8833 -8601.8833 333.15 333.15 23402.05 23402.05 3928.9729 3928.9729 1000 -8511.5961 -8511.5961 -8598.2539 -8598.2539 335.37458 335.37458 23889.928 23889.928 -2858.5294 -2858.5294 Loop time of 6.86082 on 1 procs for 1000 steps with 2000 atoms Performance: 12.593 ns/day, 1.906 hours/ns, 145.755 timesteps/s, 291.510 katom-step/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7224 | 6.7224 | 6.7224 | 0.0 | 97.98 Neigh | 0.040381 | 0.040381 | 0.040381 | 0.0 | 0.59 Comm | 0.020196 | 0.020196 | 0.020196 | 0.0 | 0.29 Output | 5.3521e-05 | 5.3521e-05 | 5.3521e-05 | 0.0 | 0.00 Modify | 0.071404 | 0.071404 | 0.071404 | 0.0 | 1.04 Other | | 0.006395 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5358 ave 5358 max 5358 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: 326644 ave 326644 max 326644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326644 Ave neighs/atom = 163.322 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 332.611333430165, Press = -93.2634152846832 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8511.5961 -8511.5961 -8598.2539 -8598.2539 335.37458 335.37458 23889.928 23889.928 -2858.5294 -2858.5294 2000 -8564.2727 -8564.2727 -8648.3921 -8648.3921 325.55089 325.55089 23687.562 23687.562 3387.6583 3387.6583 Loop time of 10.7658 on 1 procs for 1000 steps with 2000 atoms Performance: 8.025 ns/day, 2.990 hours/ns, 92.887 timesteps/s, 185.774 katom-step/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.449 | 10.449 | 10.449 | 0.0 | 97.06 Neigh | 0.071045 | 0.071045 | 0.071045 | 0.0 | 0.66 Comm | 0.038103 | 0.038103 | 0.038103 | 0.0 | 0.35 Output | 9.7453e-05 | 9.7453e-05 | 9.7453e-05 | 0.0 | 0.00 Modify | 0.20086 | 0.20086 | 0.20086 | 0.0 | 1.87 Other | | 0.006161 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375 ave 5375 max 5375 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: 327116 ave 327116 max 327116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327116 Ave neighs/atom = 163.558 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.260089732588, Press = 6.22844608600701 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8564.2727 -8564.2727 -8648.3921 -8648.3921 325.55089 325.55089 23687.562 23687.562 3387.6583 3387.6583 3000 -8562.0517 -8562.0517 -8648.9562 -8648.9562 336.32951 336.32951 23707.782 23707.782 -99.733258 -99.733258 Loop time of 10.7656 on 1 procs for 1000 steps with 2000 atoms Performance: 8.026 ns/day, 2.990 hours/ns, 92.888 timesteps/s, 185.777 katom-step/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.562 | 10.562 | 10.562 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035285 | 0.035285 | 0.035285 | 0.0 | 0.33 Output | 5.4753e-05 | 5.4753e-05 | 5.4753e-05 | 0.0 | 0.00 Modify | 0.13604 | 0.13604 | 0.13604 | 0.0 | 1.26 Other | | 0.03197 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 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: 327532 ave 327532 max 327532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327532 Ave neighs/atom = 163.766 Neighbor list builds = 0 Dangerous builds = 0 23734.518372314 LAMMPS calculation completed 7860653631646 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8610.6269 -8610.6269 -8675.7978 -8675.7978 252.21814 252.21814 23576.758 23576.758 1713.9119 1713.9119 4000 -8609.754 -8609.754 -8674.8872 -8674.8872 252.07222 252.07222 23590.575 23590.575 2061.9224 2061.9224 Loop time of 5.92069 on 1 procs for 1000 steps with 2000 atoms Performance: 14.593 ns/day, 1.645 hours/ns, 168.899 timesteps/s, 337.798 katom-step/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8059 | 5.8059 | 5.8059 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019589 | 0.019589 | 0.019589 | 0.0 | 0.33 Output | 4.3592e-05 | 4.3592e-05 | 4.3592e-05 | 0.0 | 0.00 Modify | 0.087249 | 0.087249 | 0.087249 | 0.0 | 1.47 Other | | 0.007895 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5385 ave 5385 max 5385 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: 328434 ave 328434 max 328434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328434 Ave neighs/atom = 164.217 Neighbor list builds = 0 Dangerous builds = 0 23632.644535957 LAMMPS calculation completed