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_115454747503_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 -17530.607 -17530.607 -17664.332 -17664.332 258.69922 258.69922 44073.351 44073.351 246.58212 246.58212 Loop time of 77.7684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.602 hours/ns, 12.859 timesteps/s, 51.435 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.589 | 77.589 | 77.589 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026265 | 0.026265 | 0.026265 | 0.0 | 0.03 Output | 0.00017529 | 0.00017529 | 0.00017529 | 0.0 | 0.00 Modify | 0.13327 | 0.13327 | 0.13327 | 0.0 | 0.17 Other | | 0.01929 | | | 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 = 253.607419757343, Press = -40.5922549689805 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 -17530.607 -17530.607 -17664.332 -17664.332 258.69922 258.69922 44073.351 44073.351 246.58212 246.58212 2000 -17539.268 -17539.268 -17669.863 -17669.863 252.64395 252.64395 44100.811 44100.811 -1464.7101 -1464.7101 Loop time of 91.5487 on 1 procs for 1000 steps with 4000 atoms Performance: 0.944 ns/day, 25.430 hours/ns, 10.923 timesteps/s, 43.693 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 | 91.376 | 91.376 | 91.376 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024247 | 0.024247 | 0.024247 | 0.0 | 0.03 Output | 9.8395e-05 | 9.8395e-05 | 9.8395e-05 | 0.0 | 0.00 Modify | 0.13527 | 0.13527 | 0.13527 | 0.0 | 0.15 Other | | 0.01261 | | | 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: 358354 ave 358354 max 358354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358354 Ave neighs/atom = 89.5885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.946923331487, Press = -6.42582307601616 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 -17539.268 -17539.268 -17669.863 -17669.863 252.64395 252.64395 44100.811 44100.811 -1464.7101 -1464.7101 3000 -17532.582 -17532.582 -17665.232 -17665.232 256.62094 256.62094 44117.286 44117.286 -1628.0545 -1628.0545 Loop time of 79.2391 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.011 hours/ns, 12.620 timesteps/s, 50.480 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 | 79.096 | 79.096 | 79.096 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019757 | 0.019757 | 0.019757 | 0.0 | 0.02 Output | 9.9227e-05 | 9.9227e-05 | 9.9227e-05 | 0.0 | 0.00 Modify | 0.11367 | 0.11367 | 0.11367 | 0.0 | 0.14 Other | | 0.009841 | | | 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: 356822 ave 356822 max 356822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356822 Ave neighs/atom = 89.2055 Neighbor list builds = 0 Dangerous builds = 0 44069.4253024793 LAMMPS calculation completed