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 = 3.3024436 3.3024436 3.3024436 Created orthogonal box = (0 0 0) to (33.024436 33.024436 33.024436) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.024436 33.024436 33.024436) create_atoms CPU = 0.000 seconds Initial system volume: 36016.8901176252 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_072689718616_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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14853.917 -14853.917 -14940 -14940 333.15 333.15 36016.89 36016.89 2552.9005 2552.9005 1000 -14769.116 -14769.116 -14857.161 -14857.161 340.74148 340.74148 36210.188 36210.188 -30.500632 -30.500632 Loop time of 13.5496 on 1 procs for 1000 steps with 2000 atoms Performance: 6.377 ns/day, 3.764 hours/ns, 73.803 timesteps/s, 147.606 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 | 13.471 | 13.471 | 13.471 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011325 | 0.011325 | 0.011325 | 0.0 | 0.08 Output | 0.00024984 | 0.00024984 | 0.00024984 | 0.0 | 0.00 Modify | 0.061559 | 0.061559 | 0.061559 | 0.0 | 0.45 Other | | 0.005205 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.987557222424, Press = -60.2397340863468 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14769.116 -14769.116 -14857.161 -14857.161 340.74148 340.74148 36210.188 36210.188 -30.500632 -30.500632 2000 -14765.138 -14765.138 -14850.564 -14850.564 330.6099 330.6099 36262.75 36262.75 -2271.3969 -2271.3969 Loop time of 23.992 on 1 procs for 1000 steps with 2000 atoms Performance: 3.601 ns/day, 6.664 hours/ns, 41.681 timesteps/s, 83.361 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.911 | 23.911 | 23.911 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012553 | 0.012553 | 0.012553 | 0.0 | 0.05 Output | 5.0475e-05 | 5.0475e-05 | 5.0475e-05 | 0.0 | 0.00 Modify | 0.062522 | 0.062522 | 0.062522 | 0.0 | 0.26 Other | | 0.005356 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3342 ave 3342 max 3342 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: 121064 ave 121064 max 121064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121064 Ave neighs/atom = 60.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.789902515942, Press = -9.68027257726017 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14765.138 -14765.138 -14850.564 -14850.564 330.6099 330.6099 36262.75 36262.75 -2271.3969 -2271.3969 3000 -14769.755 -14769.755 -14854.064 -14854.064 326.28533 326.28533 36197.45 36197.45 829.82017 829.82017 Loop time of 23.9655 on 1 procs for 1000 steps with 2000 atoms Performance: 3.605 ns/day, 6.657 hours/ns, 41.727 timesteps/s, 83.453 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.886 | 23.886 | 23.886 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012505 | 0.012505 | 0.012505 | 0.0 | 0.05 Output | 0.00019616 | 0.00019616 | 0.00019616 | 0.0 | 0.00 Modify | 0.061993 | 0.061993 | 0.061993 | 0.0 | 0.26 Other | | 0.005248 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3346 ave 3346 max 3346 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: 120948 ave 120948 max 120948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120948 Ave neighs/atom = 60.474 Neighbor list builds = 0 Dangerous builds = 0 36217.2338577142 LAMMPS calculation completed 60841537 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 11 11 11 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14801.068 -14801.068 -14869.843 -14869.843 266.16488 266.16488 36144.594 36144.594 1684.9863 1684.9863 4000 -14799.999 -14799.999 -14870.826 -14870.826 274.10827 274.10827 36157.393 36157.393 1000.7209 1000.7209 Loop time of 23.3113 on 1 procs for 1000 steps with 2000 atoms Performance: 3.706 ns/day, 6.475 hours/ns, 42.898 timesteps/s, 85.795 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.231 | 23.231 | 23.231 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012591 | 0.012591 | 0.012591 | 0.0 | 0.05 Output | 3.8963e-05 | 3.8963e-05 | 3.8963e-05 | 0.0 | 0.00 Modify | 0.062253 | 0.062253 | 0.062253 | 0.0 | 0.27 Other | | 0.005347 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3375 ave 3375 max 3375 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: 121252 ave 121252 max 121252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121252 Ave neighs/atom = 60.626 Neighbor list builds = 0 Dangerous builds = 0 36180.0654225626 LAMMPS calculation completed