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 = 4.3587196 4.3587196 4.3587196 Created orthogonal box = (0 0 0) to (43.587196 43.587196 43.587196) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (43.587196 43.587196 43.587196) create_atoms CPU = 0.000 seconds Initial system volume: 82808.8570436932 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 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) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6768.4903 -6768.4903 -6844.2376 -6844.2376 293.15 293.15 82808.857 82808.857 977.05181 977.05181 1000 -6741.4981 -6741.4981 -6816.9312 -6816.9312 291.93399 291.93399 83217.36 83217.36 803.38407 803.38407 Loop time of 9.7535 on 1 procs for 1000 steps with 2000 atoms Performance: 8.858 ns/day, 2.709 hours/ns, 102.527 timesteps/s, 205.055 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5933 | 9.5933 | 9.5933 | 0.0 | 98.36 Neigh | 0.035787 | 0.035787 | 0.035787 | 0.0 | 0.37 Comm | 0.046216 | 0.046216 | 0.046216 | 0.0 | 0.47 Output | 8.8556e-05 | 8.8556e-05 | 8.8556e-05 | 0.0 | 0.00 Modify | 0.065634 | 0.065634 | 0.065634 | 0.0 | 0.67 Other | | 0.0125 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 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: 1.76631e+06 ave 1.76631e+06 max 1.76631e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1766312 Ave neighs/atom = 883.156 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 292.272011050332, Press = -12.2341292270934 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6741.4981 -6741.4981 -6816.9312 -6816.9312 291.93399 291.93399 83217.36 83217.36 803.38407 803.38407 2000 -6781.1242 -6781.1242 -6859.6557 -6859.6557 303.9249 303.9249 83102.393 83102.393 -964.98433 -964.98433 Loop time of 9.28251 on 1 procs for 1000 steps with 2000 atoms Performance: 9.308 ns/day, 2.578 hours/ns, 107.729 timesteps/s, 215.459 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 | 9.1021 | 9.1021 | 9.1021 | 0.0 | 98.06 Neigh | 0.067864 | 0.067864 | 0.067864 | 0.0 | 0.73 Comm | 0.041414 | 0.041414 | 0.041414 | 0.0 | 0.45 Output | 5.6084e-05 | 5.6084e-05 | 5.6084e-05 | 0.0 | 0.00 Modify | 0.060783 | 0.060783 | 0.060783 | 0.0 | 0.65 Other | | 0.01026 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12835 ave 12835 max 12835 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: 1.75579e+06 ave 1.75579e+06 max 1.75579e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755788 Ave neighs/atom = 877.894 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.469123313907, Press = -5.40562005805616 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 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) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6781.1242 -6781.1242 -6859.6557 -6859.6557 303.9249 303.9249 83102.393 83102.393 -964.98433 -964.98433 3000 -6819.3445 -6819.3445 -6895.3645 -6895.3645 294.20526 294.20526 82786.166 82786.166 245.67572 245.67572 Loop time of 9.1794 on 1 procs for 1000 steps with 2000 atoms Performance: 9.412 ns/day, 2.550 hours/ns, 108.940 timesteps/s, 217.879 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 | 8.9707 | 8.9707 | 8.9707 | 0.0 | 97.73 Neigh | 0.099572 | 0.099572 | 0.099572 | 0.0 | 1.08 Comm | 0.040318 | 0.040318 | 0.040318 | 0.0 | 0.44 Output | 7.4319e-05 | 7.4319e-05 | 7.4319e-05 | 0.0 | 0.00 Modify | 0.0592 | 0.0592 | 0.0592 | 0.0 | 0.64 Other | | 0.009557 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12671 ave 12671 max 12671 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: 1.75555e+06 ave 1.75555e+06 max 1.75555e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755550 Ave neighs/atom = 877.775 Neighbor list builds = 3 Dangerous builds = 0 83016.5628972915 LAMMPS calculation completed