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 = 3.1638795 3.1638795 3.1638795 Created orthogonal box = (0 0 0) to (31.638795 31.638795 31.638795) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.638795 31.638795 31.638795) create_atoms CPU = 0.000 seconds Initial system volume: 31670.855213091 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_500937681860_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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17249.421 -17249.421 -17320 -17320 273.15 273.15 31670.855 31670.855 2380.3028 2380.3028 1000 -17172.716 -17172.716 -17241.252 -17241.252 265.24269 265.24269 31798.869 31798.869 -1640.7324 -1640.7324 Loop time of 23.8992 on 1 procs for 1000 steps with 2000 atoms Performance: 3.615 ns/day, 6.639 hours/ns, 41.842 timesteps/s, 83.685 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 | 23.788 | 23.788 | 23.788 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023184 | 0.023184 | 0.023184 | 0.0 | 0.10 Output | 0.00024803 | 0.00024803 | 0.00024803 | 0.0 | 0.00 Modify | 0.074403 | 0.074403 | 0.074403 | 0.0 | 0.31 Other | | 0.01362 | | | 0.06 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.788859955915, Press = -17.8961898709664 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17172.716 -17172.716 -17241.252 -17241.252 265.24269 265.24269 31798.869 31798.869 -1640.7324 -1640.7324 2000 -17177.632 -17177.632 -17247.921 -17247.921 272.02427 272.02427 31749.963 31749.963 2639.5182 2639.5182 Loop time of 27.9665 on 1 procs for 1000 steps with 2000 atoms Performance: 3.089 ns/day, 7.768 hours/ns, 35.757 timesteps/s, 71.514 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 | 27.859 | 27.859 | 27.859 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020614 | 0.020614 | 0.020614 | 0.0 | 0.07 Output | 5.3861e-05 | 5.3861e-05 | 5.3861e-05 | 0.0 | 0.00 Modify | 0.07521 | 0.07521 | 0.07521 | 0.0 | 0.27 Other | | 0.01198 | | | 0.04 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: 127922 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.998556038763, Press = 8.23300140977578 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17177.632 -17177.632 -17247.921 -17247.921 272.02427 272.02427 31749.963 31749.963 2639.5182 2639.5182 3000 -17177.657 -17177.657 -17247.479 -17247.479 270.2175 270.2175 31809.284 31809.284 -3206.7709 -3206.7709 Loop time of 29.3213 on 1 procs for 1000 steps with 2000 atoms Performance: 2.947 ns/day, 8.145 hours/ns, 34.105 timesteps/s, 68.210 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 | 29.209 | 29.209 | 29.209 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.07 Output | 5.6005e-05 | 5.6005e-05 | 5.6005e-05 | 0.0 | 0.00 Modify | 0.07899 | 0.07899 | 0.07899 | 0.0 | 0.27 Other | | 0.01139 | | | 0.04 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: 127944 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972 Neighbor list builds = 0 Dangerous builds = 0 31776.4215201206 LAMMPS calculation completed 48245920424 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 = 10 10 10 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17167.272 -17167.272 -17242.052 -17242.052 289.40766 289.40766 31809.127 31809.127 -2341.4013 -2341.4013 4000 -17174.635 -17174.635 -17249.262 -17249.262 288.81244 288.81244 31769.166 31769.166 913.35937 913.35937 Loop time of 26.6005 on 1 procs for 1000 steps with 2000 atoms Performance: 3.248 ns/day, 7.389 hours/ns, 37.593 timesteps/s, 75.187 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 | 26.511 | 26.511 | 26.511 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01601 | 0.01601 | 0.01601 | 0.0 | 0.06 Output | 0.00013202 | 0.00013202 | 0.00013202 | 0.0 | 0.00 Modify | 0.065931 | 0.065931 | 0.065931 | 0.0 | 0.25 Other | | 0.007462 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116 ave 4116 max 4116 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: 127906 ave 127906 max 127906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127906 Ave neighs/atom = 63.953 Neighbor list builds = 0 Dangerous builds = 0 31784.8273535551 LAMMPS calculation completed