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 = 3.5725669 3.5725669 3.5725669 Created orthogonal box = (0 0 0) to (35.725669 35.725669 35.725669) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.725669 35.725669 35.725669) create_atoms CPU = 0.001 seconds Initial system volume: 45597.5086795971 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_374144505645_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 = 8.8 ghost atom cutoff = 8.8 binsize = 4.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.4 pair build: full/bin/ghost stencil: full/ghost/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) = 30.72 | 30.72 | 30.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58490.826 -58490.826 -58773.25 -58773.25 273.15 273.15 45597.509 45597.509 6615.8297 6615.8297 1000 -58200.465 -58200.465 -58494.869 -58494.869 284.73645 284.73645 45842.46 45842.46 -1599.7067 -1599.7067 Loop time of 1504.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.057 ns/day, 417.933 hours/ns, 0.665 timesteps/s, 5.317 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 | 1504.2 | 1504.2 | 1504.2 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068282 | 0.068282 | 0.068282 | 0.0 | 0.00 Output | 0.00016359 | 0.00016359 | 0.00016359 | 0.0 | 0.00 Modify | 0.26595 | 0.26595 | 0.26595 | 0.0 | 0.02 Other | | 0.03403 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 976000 ave 976000 max 976000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976000 Ave neighs/atom = 122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.261043105461, Press = -88.9834907165285 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 = 8.8 ghost atom cutoff = 8.8 binsize = 4.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.4 pair build: full/bin/ghost stencil: full/ghost/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) = 30.72 | 30.72 | 30.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58200.465 -58200.465 -58494.869 -58494.869 284.73645 284.73645 45842.46 45842.46 -1599.7067 -1599.7067 2000 -58195.271 -58195.271 -58479.925 -58479.925 275.30667 275.30667 45840.982 45840.982 -931.58555 -931.58555 Loop time of 1504.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.057 ns/day, 417.961 hours/ns, 0.665 timesteps/s, 5.317 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 | 1504.3 | 1504.3 | 1504.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067538 | 0.067538 | 0.067538 | 0.0 | 0.00 Output | 9.3195e-05 | 9.3195e-05 | 9.3195e-05 | 0.0 | 0.00 Modify | 0.27009 | 0.27009 | 0.27009 | 0.0 | 0.02 Other | | 0.03316 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 975782 ave 975782 max 975782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975782 Ave neighs/atom = 121.97275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.272488026256, Press = -8.28250699670487 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 = 8.8 ghost atom cutoff = 8.8 binsize = 4.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.4 pair build: full/bin/ghost stencil: full/ghost/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) = 30.72 | 30.72 | 30.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58195.271 -58195.271 -58479.925 -58479.925 275.30667 275.30667 45840.982 45840.982 -931.58555 -931.58555 3000 -58201.354 -58201.354 -58476.867 -58476.867 266.46686 266.46686 45863.92 45863.92 -3129.8793 -3129.8793 Loop time of 1506.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.057 ns/day, 418.416 hours/ns, 0.664 timesteps/s, 5.311 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 | 1505.9 | 1505.9 | 1505.9 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067413 | 0.067413 | 0.067413 | 0.0 | 0.00 Output | 9.1001e-05 | 9.1001e-05 | 9.1001e-05 | 0.0 | 0.00 Modify | 0.26741 | 0.26741 | 0.26741 | 0.0 | 0.02 Other | | 0.03355 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 975702 ave 975702 max 975702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975702 Ave neighs/atom = 121.96275 Neighbor list builds = 0 Dangerous builds = 0 45827.2531104534 LAMMPS calculation completed