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 = 3.0299999 3.0299999 3.0299999 Created orthogonal box = (0 0 0) to (30.299999 30.299999 30.299999) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (30.299999 30.299999 30.299999) create_atoms CPU = 0.000 seconds Initial system volume: 27818.1245703244 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_411020944797_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 = 5.939 ghost atom cutoff = 5.939 binsize = 2.9695, 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10513.917 -10513.917 -10600 -10600 333.15 333.15 27818.125 27818.125 3305.3101 3305.3101 1000 -10436.701 -10436.701 -10522.358 -10522.358 331.50295 331.50295 28286.298 28286.298 -1431.214 -1431.214 Loop time of 1.33088 on 1 procs for 1000 steps with 2000 atoms Performance: 64.919 ns/day, 0.370 hours/ns, 751.380 timesteps/s, 1.503 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2514 | 1.2514 | 1.2514 | 0.0 | 94.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011101 | 0.011101 | 0.011101 | 0.0 | 0.83 Output | 9.3205e-05 | 9.3205e-05 | 9.3205e-05 | 0.0 | 0.01 Modify | 0.062948 | 0.062948 | 0.062948 | 0.0 | 4.73 Other | | 0.005293 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.482631872721, Press = -135.972370170376 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 = 5.939 ghost atom cutoff = 5.939 binsize = 2.9695, 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10436.701 -10436.701 -10522.358 -10522.358 331.50295 331.50295 28286.298 28286.298 -1431.214 -1431.214 2000 -10430.516 -10430.516 -10517.433 -10517.433 336.37935 336.37935 28281.465 28281.465 -414.65688 -414.65688 Loop time of 1.94936 on 1 procs for 1000 steps with 2000 atoms Performance: 44.322 ns/day, 0.541 hours/ns, 512.988 timesteps/s, 1.026 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.862 | 1.862 | 1.862 | 0.0 | 95.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011847 | 0.011847 | 0.011847 | 0.0 | 0.61 Output | 7.3819e-05 | 7.3819e-05 | 7.3819e-05 | 0.0 | 0.00 Modify | 0.069747 | 0.069747 | 0.069747 | 0.0 | 3.58 Other | | 0.005705 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967 ave 2967 max 2967 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: 116996 ave 116996 max 116996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116996 Ave neighs/atom = 58.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925650714997, Press = -6.4242180993764 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 = 5.939 ghost atom cutoff = 5.939 binsize = 2.9695, 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10430.516 -10430.516 -10517.433 -10517.433 336.37935 336.37935 28281.465 28281.465 -414.65688 -414.65688 3000 -10433.695 -10433.695 -10518.451 -10518.451 328.01684 328.01684 28268.24 28268.24 338.136 338.136 Loop time of 1.93294 on 1 procs for 1000 steps with 2000 atoms Performance: 44.699 ns/day, 0.537 hours/ns, 517.347 timesteps/s, 1.035 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8448 | 1.8448 | 1.8448 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011942 | 0.011942 | 0.011942 | 0.0 | 0.62 Output | 3.7791e-05 | 3.7791e-05 | 3.7791e-05 | 0.0 | 0.00 Modify | 0.070386 | 0.070386 | 0.070386 | 0.0 | 3.64 Other | | 0.005726 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964 ave 2964 max 2964 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: 117086 ave 117086 max 117086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117086 Ave neighs/atom = 58.543 Neighbor list builds = 0 Dangerous builds = 0 28275.7526424132 LAMMPS calculation completed 9366428 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 = 5.939 ghost atom cutoff = 5.939 binsize = 2.9695, 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10458.825 -10458.825 -10531.705 -10531.705 282.05554 282.05554 28240.042 28240.042 -1313.5041 -1313.5041 4000 -10461.634 -10461.634 -10533.459 -10533.459 277.97311 277.97311 28232.278 28232.278 -1379.2178 -1379.2178 Loop time of 1.87631 on 1 procs for 1000 steps with 2000 atoms Performance: 46.048 ns/day, 0.521 hours/ns, 532.960 timesteps/s, 1.066 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7918 | 1.7918 | 1.7918 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011515 | 0.011515 | 0.011515 | 0.0 | 0.61 Output | 6.5373e-05 | 6.5373e-05 | 6.5373e-05 | 0.0 | 0.00 Modify | 0.067425 | 0.067425 | 0.067425 | 0.0 | 3.59 Other | | 0.005531 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2969 ave 2969 max 2969 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: 116926 ave 116926 max 116926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116926 Ave neighs/atom = 58.463 Neighbor list builds = 0 Dangerous builds = 0 28209.8059994007 LAMMPS calculation completed