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 = 3.1399999 3.1399999 3.1399999 Created orthogonal box = (0 0 0) to (31.399999 31.399999 31.399999) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.399999 31.399999 31.399999) create_atoms CPU = 0.000 seconds Initial system volume: 30959.1409323212 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_626183701337_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 = 7.4604375 ghost atom cutoff = 7.4604375 binsize = 3.7302188, 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 -17724.213 -17724.213 -17799.96 -17799.96 293.15 293.15 30959.141 30959.141 2613.3068 2613.3068 1000 -17660.449 -17660.449 -17737.457 -17737.457 298.02793 298.02793 31203.89 31203.89 -157.9014 -157.9014 Loop time of 8.4266 on 1 procs for 1000 steps with 2000 atoms Performance: 10.253 ns/day, 2.341 hours/ns, 118.672 timesteps/s, 237.344 katom-step/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2165 | 8.2165 | 8.2165 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026378 | 0.026378 | 0.026378 | 0.0 | 0.31 Output | 6.4481e-05 | 6.4481e-05 | 6.4481e-05 | 0.0 | 0.00 Modify | 0.15399 | 0.15399 | 0.15399 | 0.0 | 1.83 Other | | 0.02962 | | | 0.35 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 = 293.963641210729, Press = 11.0182473086279 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 = 7.4604375 ghost atom cutoff = 7.4604375 binsize = 3.7302188, 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 -17660.449 -17660.449 -17737.457 -17737.457 298.02793 298.02793 31203.89 31203.89 -157.9014 -157.9014 2000 -17662.939 -17662.939 -17738.565 -17738.565 292.67885 292.67885 31180.209 31180.209 3033.5224 3033.5224 Loop time of 5.13262 on 1 procs for 1000 steps with 2000 atoms Performance: 16.833 ns/day, 1.426 hours/ns, 194.832 timesteps/s, 389.664 katom-step/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0111 | 5.0111 | 5.0111 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0142 | 0.0142 | 0.0142 | 0.0 | 0.28 Output | 4.5024e-05 | 4.5024e-05 | 4.5024e-05 | 0.0 | 0.00 Modify | 0.094022 | 0.094022 | 0.094022 | 0.0 | 1.83 Other | | 0.01328 | | | 0.26 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.608746739533, Press = 7.54739627227053 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 = 7.4604375 ghost atom cutoff = 7.4604375 binsize = 3.7302188, 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 -17662.939 -17662.939 -17738.565 -17738.565 292.67885 292.67885 31180.209 31180.209 3033.5224 3033.5224 3000 -17661.042 -17661.042 -17736.744 -17736.744 292.97285 292.97285 31198.51 31198.51 1966.9899 1966.9899 Loop time of 4.27285 on 1 procs for 1000 steps with 2000 atoms Performance: 20.221 ns/day, 1.187 hours/ns, 234.036 timesteps/s, 468.072 katom-step/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1944 | 4.1944 | 4.1944 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013984 | 0.013984 | 0.013984 | 0.0 | 0.33 Output | 4.9413e-05 | 4.9413e-05 | 4.9413e-05 | 0.0 | 0.00 Modify | 0.059395 | 0.059395 | 0.059395 | 0.0 | 1.39 Other | | 0.004979 | | | 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: 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 31208.1406097456 LAMMPS calculation completed 28441 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 = 7.4604375 ghost atom cutoff = 7.4604375 binsize = 3.7302188, 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 : 3000 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 3000 -17646.379 -17646.379 -17732.058 -17732.058 331.58688 331.58688 31214.861 31214.861 1436.85 1436.85 4000 -17643.476 -17643.476 -17729.772 -17729.772 333.9774 333.9774 31232.998 31232.998 -608.75508 -608.75508 Loop time of 4.15382 on 1 procs for 1000 steps with 2000 atoms Performance: 20.800 ns/day, 1.154 hours/ns, 240.742 timesteps/s, 481.484 katom-step/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0752 | 4.0752 | 4.0752 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013987 | 0.013987 | 0.013987 | 0.0 | 0.34 Output | 3.739e-05 | 3.739e-05 | 3.739e-05 | 0.0 | 0.00 Modify | 0.059544 | 0.059544 | 0.059544 | 0.0 | 1.43 Other | | 0.005061 | | | 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: 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 31237.6104723197 LAMMPS calculation completed