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 = 2.8975396 2.8975396 2.8975396 Created orthogonal box = (0 0 0) to (28.975396 28.975396 28.975396) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.975396 28.975396 28.975396) create_atoms CPU = 0.000 seconds Initial system volume: 24326.9773405119 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_483480726117_004#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 = 8.12262 ghost atom cutoff = 8.12262 binsize = 4.06131, 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 -7197.9043 -7197.9043 -7283.9872 -7283.9872 333.15 333.15 24326.977 24326.977 3779.6116 3779.6116 1000 -7112.473 -7112.473 -7198.6953 -7198.6953 333.6892 333.6892 24533.012 24533.012 1928.1355 1928.1355 Loop time of 3.89435 on 1 procs for 1000 steps with 2000 atoms Performance: 22.186 ns/day, 1.082 hours/ns, 256.782 timesteps/s, 513.565 katom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.807 | 3.807 | 3.807 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019414 | 0.019414 | 0.019414 | 0.0 | 0.50 Output | 7.1674e-05 | 7.1674e-05 | 7.1674e-05 | 0.0 | 0.00 Modify | 0.061587 | 0.061587 | 0.061587 | 0.0 | 1.58 Other | | 0.006251 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.856235311352, Press = 102.54244555285 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 = 8.12262 ghost atom cutoff = 8.12262 binsize = 4.06131, 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 -7112.473 -7112.473 -7198.6953 -7198.6953 333.6892 333.6892 24533.012 24533.012 1928.1355 1928.1355 2000 -7114.2659 -7114.2659 -7199.3899 -7199.3899 329.43867 329.43867 24557.838 24557.838 -102.96506 -102.96506 Loop time of 4.08994 on 1 procs for 1000 steps with 2000 atoms Performance: 21.125 ns/day, 1.136 hours/ns, 244.503 timesteps/s, 489.005 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 | 4.0015 | 4.0015 | 4.0015 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01921 | 0.01921 | 0.01921 | 0.0 | 0.47 Output | 3.1349e-05 | 3.1349e-05 | 3.1349e-05 | 0.0 | 0.00 Modify | 0.062858 | 0.062858 | 0.062858 | 0.0 | 1.54 Other | | 0.006298 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 340710 ave 340710 max 340710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340710 Ave neighs/atom = 170.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877861744868, Press = 8.79330413617561 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 = 8.12262 ghost atom cutoff = 8.12262 binsize = 4.06131, 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 -7114.2659 -7114.2659 -7199.3899 -7199.3899 329.43867 329.43867 24557.838 24557.838 -102.96506 -102.96506 3000 -7109.7662 -7109.7662 -7197.2091 -7197.2091 338.41302 338.41302 24571.836 24571.836 -676.10398 -676.10398 Loop time of 4.07745 on 1 procs for 1000 steps with 2000 atoms Performance: 21.190 ns/day, 1.133 hours/ns, 245.252 timesteps/s, 490.503 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9899 | 3.9899 | 3.9899 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019098 | 0.019098 | 0.019098 | 0.0 | 0.47 Output | 2.124e-05 | 2.124e-05 | 2.124e-05 | 0.0 | 0.00 Modify | 0.062249 | 0.062249 | 0.062249 | 0.0 | 1.53 Other | | 0.006156 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 340320 ave 340320 max 340320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340320 Ave neighs/atom = 170.16 Neighbor list builds = 0 Dangerous builds = 0 24562.4058247059 LAMMPS calculation completed