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 = 2.880978 2.880978 2.880978 Created orthogonal box = (0 0 0) to (28.80978 28.80978 28.80978) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.80978 28.80978 28.80978) create_atoms CPU = 0.000 seconds Initial system volume: 23912.2170404509 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 = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8129.4205 -8129.4205 -8200 -8200 273.15 273.15 23912.217 23912.217 3152.6418 3152.6418 1000 -8056.0854 -8056.0854 -8127.7154 -8127.7154 277.21551 277.21551 24183.857 24183.857 -3117.5144 -3117.5144 Loop time of 25.2177 on 1 procs for 1000 steps with 2000 atoms Performance: 3.426 ns/day, 7.005 hours/ns, 39.655 timesteps/s, 79.309 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 | 25.131 | 25.131 | 25.131 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015799 | 0.015799 | 0.015799 | 0.0 | 0.06 Output | 9.2303e-05 | 9.2303e-05 | 9.2303e-05 | 0.0 | 0.00 Modify | 0.065039 | 0.065039 | 0.065039 | 0.0 | 0.26 Other | | 0.00624 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.592988616471, Press = -32.1687618243569 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 = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8056.0854 -8056.0854 -8127.7154 -8127.7154 277.21551 277.21551 24183.857 24183.857 -3117.5144 -3117.5144 2000 -8058.2092 -8058.2092 -8128.2965 -8128.2965 271.24496 271.24496 24135.677 24135.677 318.71195 318.71195 Loop time of 25.3981 on 1 procs for 1000 steps with 2000 atoms Performance: 3.402 ns/day, 7.055 hours/ns, 39.373 timesteps/s, 78.746 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 | 25.315 | 25.315 | 25.315 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014746 | 0.014746 | 0.014746 | 0.0 | 0.06 Output | 5.0625e-05 | 5.0625e-05 | 5.0625e-05 | 0.0 | 0.00 Modify | 0.06262 | 0.06262 | 0.06262 | 0.0 | 0.25 Other | | 0.005687 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 207178 ave 207178 max 207178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207178 Ave neighs/atom = 103.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.379263960369, Press = 6.92365378446806 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 = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8058.2092 -8058.2092 -8128.2965 -8128.2965 271.24496 271.24496 24135.677 24135.677 318.71195 318.71195 3000 -8058.553 -8058.553 -8128.486 -8128.486 270.64781 270.64781 24137.568 24137.568 83.335347 83.335347 Loop time of 25.2641 on 1 procs for 1000 steps with 2000 atoms Performance: 3.420 ns/day, 7.018 hours/ns, 39.582 timesteps/s, 79.164 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 | 25.182 | 25.182 | 25.182 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014695 | 0.014695 | 0.014695 | 0.0 | 0.06 Output | 0.00010526 | 0.00010526 | 0.00010526 | 0.0 | 0.00 Modify | 0.061969 | 0.061969 | 0.061969 | 0.0 | 0.25 Other | | 0.005557 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 208214 ave 208214 max 208214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208214 Ave neighs/atom = 104.107 Neighbor list builds = 0 Dangerous builds = 0 24142.164045698 LAMMPS calculation completed