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_880803040302_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 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 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 3200.8994 3200.8994 1000 -17530.607 -17530.607 -17664.332 -17664.332 258.69922 258.69922 44073.351 44073.351 246.58137 246.58137 Loop time of 45.7406 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.706 hours/ns, 21.862 timesteps/s, 87.450 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.583 | 45.583 | 45.583 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022902 | 0.022902 | 0.022902 | 0.0 | 0.05 Output | 0.0001834 | 0.0001834 | 0.0001834 | 0.0 | 0.00 Modify | 0.12197 | 0.12197 | 0.12197 | 0.0 | 0.27 Other | | 0.01292 | | | 0.03 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.607419734754, Press = -40.5922164632728 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 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17530.607 -17530.607 -17664.332 -17664.332 258.69922 258.69922 44073.351 44073.351 246.58137 246.58137 2000 -17539.268 -17539.268 -17669.863 -17669.863 252.64395 252.64395 44100.812 44100.812 -1464.7325 -1464.7325 Loop time of 51.4219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.680 ns/day, 14.284 hours/ns, 19.447 timesteps/s, 77.788 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.271 | 51.271 | 51.271 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020733 | 0.020733 | 0.020733 | 0.0 | 0.04 Output | 5.9571e-05 | 5.9571e-05 | 5.9571e-05 | 0.0 | 0.00 Modify | 0.11998 | 0.11998 | 0.11998 | 0.0 | 0.23 Other | | 0.01056 | | | 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: 313754 ave 313754 max 313754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313754 Ave neighs/atom = 78.4385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.946923277816, Press = -6.42587252677617 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 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17539.268 -17539.268 -17669.863 -17669.863 252.64395 252.64395 44100.812 44100.812 -1464.7325 -1464.7325 3000 -17532.582 -17532.582 -17665.232 -17665.232 256.62092 256.62092 44117.288 44117.288 -1628.1522 -1628.1522 Loop time of 47.1327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.833 ns/day, 13.092 hours/ns, 21.217 timesteps/s, 84.867 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.996 | 46.996 | 46.996 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018919 | 0.018919 | 0.018919 | 0.0 | 0.04 Output | 9.2543e-05 | 9.2543e-05 | 9.2543e-05 | 0.0 | 0.00 Modify | 0.10875 | 0.10875 | 0.10875 | 0.0 | 0.23 Other | | 0.009291 | | | 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: 313576 ave 313576 max 313576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313576 Ave neighs/atom = 78.394 Neighbor list builds = 0 Dangerous builds = 0 44069.4253188241 LAMMPS calculation completed