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 = 3.1873767 3.1873767 3.1873767 Created orthogonal box = (0 0 0) to (31.873767 31.873767 31.873767) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.873767 31.873767 31.873767) create_atoms CPU = 0.000 seconds Initial system volume: 32381.7385983907 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_706622909913_000#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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, 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 -17733.037 -17733.037 -17798.449 -17798.449 253.15 253.15 32381.739 32381.739 2157.5312 2157.5312 1000 -17677.854 -17677.854 -17744.369 -17744.369 257.42244 257.42244 32732.645 32732.645 2734.8478 2734.8478 Loop time of 4.8207 on 1 procs for 1000 steps with 2000 atoms Performance: 17.923 ns/day, 1.339 hours/ns, 207.439 timesteps/s, 414.878 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 | 4.732 | 4.732 | 4.732 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015638 | 0.015638 | 0.015638 | 0.0 | 0.32 Output | 6.5453e-05 | 6.5453e-05 | 6.5453e-05 | 0.0 | 0.00 Modify | 0.066678 | 0.066678 | 0.066678 | 0.0 | 1.38 Other | | 0.00634 | | | 0.13 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 = 252.994354075188, Press = 48.0116044447365 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, 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 -17677.854 -17677.854 -17744.369 -17744.369 257.42244 257.42244 32732.645 32732.645 2734.8478 2734.8478 2000 -17677.909 -17677.909 -17743.151 -17743.151 252.49412 252.49412 32778.138 32778.138 -2287.988 -2287.988 Loop time of 5.20086 on 1 procs for 1000 steps with 2000 atoms Performance: 16.613 ns/day, 1.445 hours/ns, 192.276 timesteps/s, 384.552 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 | 5.1118 | 5.1118 | 5.1118 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015455 | 0.015455 | 0.015455 | 0.0 | 0.30 Output | 5.9e-05 | 5.9e-05 | 5.9e-05 | 0.0 | 0.00 Modify | 0.067323 | 0.067323 | 0.067323 | 0.0 | 1.29 Other | | 0.006241 | | | 0.12 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 = 253.137525435195, Press = -7.18295046179151 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, 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 -17677.909 -17677.909 -17743.151 -17743.151 252.49412 252.49412 32778.138 32778.138 -2287.988 -2287.988 3000 -17675.484 -17675.484 -17740.159 -17740.159 250.29886 250.29886 32756.938 32756.938 3345.7385 3345.7385 Loop time of 5.21488 on 1 procs for 1000 steps with 2000 atoms Performance: 16.568 ns/day, 1.449 hours/ns, 191.759 timesteps/s, 383.518 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1265 | 5.1265 | 5.1265 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015409 | 0.015409 | 0.015409 | 0.0 | 0.30 Output | 4.1167e-05 | 4.1167e-05 | 4.1167e-05 | 0.0 | 0.00 Modify | 0.066764 | 0.066764 | 0.066764 | 0.0 | 1.28 Other | | 0.006176 | | | 0.12 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 32773.0002849481 LAMMPS calculation completed d 67591786 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, 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 : 3000 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 3000 -17637.462 -17637.462 -17722.704 -17722.704 329.89558 329.89558 32911.377 32911.377 -342.33792 -342.33792 4000 -17634.769 -17634.769 -17723.26 -17723.26 342.47034 342.47034 32892.033 32892.033 1967.9836 1967.9836 Loop time of 5.17428 on 1 procs for 1000 steps with 2000 atoms Performance: 16.698 ns/day, 1.437 hours/ns, 193.264 timesteps/s, 386.527 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 | 5.0884 | 5.0884 | 5.0884 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014964 | 0.014964 | 0.014964 | 0.0 | 0.29 Output | 2.3574e-05 | 2.3574e-05 | 2.3574e-05 | 0.0 | 0.00 Modify | 0.06497 | 0.06497 | 0.06497 | 0.0 | 1.26 Other | | 0.005893 | | | 0.11 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 32901.3577343587 LAMMPS calculation completed