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 = 2.8675702 2.8675702 2.8675702 Created orthogonal box = (0 0 0) to (28.675702 28.675702 28.675702) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.675702 28.675702 28.675702) create_atoms CPU = 0.000 seconds Initial system volume: 23579.9110015415 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_427873955970_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 = 7 ghost atom cutoff = 7 binsize = 3.5, 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 -8489.4197 -8489.4197 -8559.9992 -8559.9992 273.15 273.15 23579.911 23579.911 3197.1008 3197.1008 1000 -8423.5529 -8423.5529 -8492.9003 -8492.9003 268.38184 268.38184 23773.692 23773.692 -696.08918 -696.08918 Loop time of 58.2234 on 1 procs for 1000 steps with 2000 atoms Performance: 1.484 ns/day, 16.173 hours/ns, 17.175 timesteps/s, 34.350 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 | 58.128 | 58.128 | 58.128 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0178 | 0.0178 | 0.0178 | 0.0 | 0.03 Output | 0.00017043 | 0.00017043 | 0.00017043 | 0.0 | 0.00 Modify | 0.069631 | 0.069631 | 0.069631 | 0.0 | 0.12 Other | | 0.007959 | | | 0.01 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 = 274.73081791092, Press = -25.5746233126039 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 = 7 ghost atom cutoff = 7 binsize = 3.5, 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 -8423.5529 -8423.5529 -8492.9003 -8492.9003 268.38184 268.38184 23773.692 23773.692 -696.08918 -696.08918 2000 -8424.5249 -8424.5249 -8493.7011 -8493.7011 267.71925 267.71925 23780.834 23780.834 -1462.4864 -1462.4864 Loop time of 63.5524 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.653 hours/ns, 15.735 timesteps/s, 31.470 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 | 63.462 | 63.462 | 63.462 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015747 | 0.015747 | 0.015747 | 0.0 | 0.02 Output | 7.2055e-05 | 7.2055e-05 | 7.2055e-05 | 0.0 | 0.00 Modify | 0.068135 | 0.068135 | 0.068135 | 0.0 | 0.11 Other | | 0.006035 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 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: 239362 ave 239362 max 239362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239362 Ave neighs/atom = 119.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.022507914956, Press = -8.87050307583261 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 = 7 ghost atom cutoff = 7 binsize = 3.5, 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 -8424.5249 -8424.5249 -8493.7011 -8493.7011 267.71925 267.71925 23780.834 23780.834 -1462.4864 -1462.4864 3000 -8421.9308 -8421.9308 -8491.9552 -8491.9552 271.00178 271.00178 23752.733 23752.733 964.64816 964.64816 Loop time of 62.7624 on 1 procs for 1000 steps with 2000 atoms Performance: 1.377 ns/day, 17.434 hours/ns, 15.933 timesteps/s, 31.866 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 | 62.675 | 62.675 | 62.675 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01535 | 0.01535 | 0.01535 | 0.0 | 0.02 Output | 8.7494e-05 | 8.7494e-05 | 8.7494e-05 | 0.0 | 0.00 Modify | 0.066122 | 0.066122 | 0.066122 | 0.0 | 0.11 Other | | 0.005665 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124 ave 4124 max 4124 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: 239522 ave 239522 max 239522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239522 Ave neighs/atom = 119.761 Neighbor list builds = 0 Dangerous builds = 0 23770.2550918083 LAMMPS calculation completed