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 = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.2 35.2 35.2) create_atoms CPU = 0.001 seconds Initial system volume: 43614.2071802368 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_010059867259_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43614.207 43614.207 4217.3869 4217.3869 1000 -17442.842 -17442.842 -17618.897 -17618.897 340.59014 340.59014 44168.438 44168.438 2190.8775 2190.8775 Loop time of 7.27711 on 1 procs for 1000 steps with 4000 atoms Performance: 11.873 ns/day, 2.021 hours/ns, 137.417 timesteps/s, 549.669 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 | 7.1072 | 7.1072 | 7.1072 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023308 | 0.023308 | 0.023308 | 0.0 | 0.32 Output | 0.00012037 | 0.00012037 | 0.00012037 | 0.0 | 0.00 Modify | 0.13383 | 0.13383 | 0.13383 | 0.0 | 1.84 Other | | 0.01267 | | | 0.17 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.087539642755, Press = -24.7511097573815 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17442.842 -17442.842 -17618.897 -17618.897 340.59014 340.59014 44168.438 44168.438 2190.8775 2190.8775 2000 -17450.939 -17450.939 -17621.271 -17621.271 329.51709 329.51709 44209.568 44209.568 196.27381 196.27381 Loop time of 9.01567 on 1 procs for 1000 steps with 4000 atoms Performance: 9.583 ns/day, 2.504 hours/ns, 110.918 timesteps/s, 443.672 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 | 8.8377 | 8.8377 | 8.8377 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023781 | 0.023781 | 0.023781 | 0.0 | 0.26 Output | 6.8148e-05 | 6.8148e-05 | 6.8148e-05 | 0.0 | 0.00 Modify | 0.14062 | 0.14062 | 0.14062 | 0.0 | 1.56 Other | | 0.01351 | | | 0.15 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: 530370 ave 530370 max 530370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530370 Ave neighs/atom = 132.5925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.278318026195, Press = -6.09259912195642 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17450.939 -17450.939 -17621.271 -17621.271 329.51709 329.51709 44209.568 44209.568 196.27381 196.27381 3000 -17450.162 -17450.162 -17621.718 -17621.718 331.8869 331.8869 44247.425 44247.425 -1340.144 -1340.144 Loop time of 8.64931 on 1 procs for 1000 steps with 4000 atoms Performance: 9.989 ns/day, 2.403 hours/ns, 115.616 timesteps/s, 462.465 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 | 8.4757 | 8.4757 | 8.4757 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022788 | 0.022788 | 0.022788 | 0.0 | 0.26 Output | 5.859e-05 | 5.859e-05 | 5.859e-05 | 0.0 | 0.00 Modify | 0.13822 | 0.13822 | 0.13822 | 0.0 | 1.60 Other | | 0.01259 | | | 0.15 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: 530592 ave 530592 max 530592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530592 Ave neighs/atom = 132.648 Neighbor list builds = 0 Dangerous builds = 0 44211.6084224594 LAMMPS calculation completed