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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) create_atoms CPU = 0.001 seconds Initial system volume: 43665.9614516893 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_008996216289_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43665.961 43665.961 3200.9264 3200.9264 1000 -17532.883 -17532.883 -17664.937 -17664.937 255.46754 255.46754 44069.993 44069.993 246.81161 246.81161 Loop time of 83.2322 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.120 hours/ns, 12.015 timesteps/s, 48.058 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 | 83.067 | 83.067 | 83.067 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023391 | 0.023391 | 0.023391 | 0.0 | 0.03 Output | 9.7473e-05 | 9.7473e-05 | 9.7473e-05 | 0.0 | 0.00 Modify | 0.12837 | 0.12837 | 0.12837 | 0.0 | 0.15 Other | | 0.01288 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.658488961313, Press = -40.9688389296655 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17532.883 -17532.883 -17664.937 -17664.937 255.46754 255.46754 44069.993 44069.993 246.81161 246.81161 2000 -17539.225 -17539.225 -17667.384 -17667.384 247.9323 247.9323 44101.817 44101.817 -1384.0003 -1384.0003 Loop time of 86.9229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.145 hours/ns, 11.504 timesteps/s, 46.018 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 | 86.765 | 86.765 | 86.765 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021843 | 0.021843 | 0.021843 | 0.0 | 0.03 Output | 0.00023538 | 0.00023538 | 0.00023538 | 0.0 | 0.00 Modify | 0.12435 | 0.12435 | 0.12435 | 0.0 | 0.14 Other | | 0.01104 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 358140 ave 358140 max 358140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358140 Ave neighs/atom = 89.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.856326269916, Press = -6.20321223780096 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17539.225 -17539.225 -17667.384 -17667.384 247.9323 247.9323 44101.817 44101.817 -1384.0003 -1384.0003 3000 -17534.46 -17534.46 -17667.065 -17667.065 256.53179 256.53179 44110.049 44110.049 -1539.4945 -1539.4945 Loop time of 86.6536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.997 ns/day, 24.070 hours/ns, 11.540 timesteps/s, 46.161 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 | 86.498 | 86.498 | 86.498 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021943 | 0.021943 | 0.021943 | 0.0 | 0.03 Output | 6.1346e-05 | 6.1346e-05 | 6.1346e-05 | 0.0 | 0.00 Modify | 0.12242 | 0.12242 | 0.12242 | 0.0 | 0.14 Other | | 0.01076 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 356900 ave 356900 max 356900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356900 Ave neighs/atom = 89.225 Neighbor list builds = 0 Dangerous builds = 0 44068.2482806259 LAMMPS calculation completed