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 = 5.6660743 5.6660743 5.6660743 Created orthogonal box = (0 0 0) to (56.660743 56.660743 56.660743) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (56.660743 56.660743 56.660743) create_atoms CPU = 0.001 seconds Initial system volume: 181905.900235895 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 = 6 6 6 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) = 18.26 | 18.26 | 18.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -76862.577 -76862.577 -77024.448 -77024.448 313.15 313.15 181905.9 181905.9 950.59736 950.59736 1000 -76701.278 -76701.278 -76862.362 -76862.362 311.62849 311.62849 182142.32 182142.32 1281.3381 1281.3381 Loop time of 19.6223 on 1 procs for 1000 steps with 4000 atoms Performance: 4.403 ns/day, 5.451 hours/ns, 50.963 timesteps/s, 203.850 katom-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 | 19.379 | 19.379 | 19.379 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07172 | 0.07172 | 0.07172 | 0.0 | 0.37 Output | 0.00014077 | 0.00014077 | 0.00014077 | 0.0 | 0.00 Modify | 0.14726 | 0.14726 | 0.14726 | 0.0 | 0.75 Other | | 0.02365 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 3.16e+06 ave 3.16e+06 max 3.16e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160000 Ave neighs/atom = 790 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.473601789441, Press = 72.7700710635091 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 = 6 6 6 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) = 18.51 | 18.51 | 18.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -76701.278 -76701.278 -76862.362 -76862.362 311.62849 311.62849 182142.32 182142.32 1281.3381 1281.3381 2000 -76696.314 -76696.314 -76860.345 -76860.345 317.32945 317.32945 182223.17 182223.17 -1045.7594 -1045.7594 Loop time of 23.4512 on 1 procs for 1000 steps with 4000 atoms Performance: 3.684 ns/day, 6.514 hours/ns, 42.642 timesteps/s, 170.567 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 | 23.192 | 23.192 | 23.192 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075778 | 0.075778 | 0.075778 | 0.0 | 0.32 Output | 9.3976e-05 | 9.3976e-05 | 9.3976e-05 | 0.0 | 0.00 Modify | 0.15852 | 0.15852 | 0.15852 | 0.0 | 0.68 Other | | 0.02451 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 3.15889e+06 ave 3.15889e+06 max 3.15889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158886 Ave neighs/atom = 789.7215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.046044741412, Press = -8.32536933169255 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 = 6 6 6 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) = 18.51 | 18.51 | 18.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -76696.314 -76696.314 -76860.345 -76860.345 317.32945 317.32945 182223.17 182223.17 -1045.7594 -1045.7594 3000 -76703.258 -76703.258 -76861.203 -76861.203 305.55583 305.55583 182201.82 182201.82 -472.27442 -472.27442 Loop time of 23.3519 on 1 procs for 1000 steps with 4000 atoms Performance: 3.700 ns/day, 6.487 hours/ns, 42.823 timesteps/s, 171.292 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 | 23.101 | 23.101 | 23.101 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072547 | 0.072547 | 0.072547 | 0.0 | 0.31 Output | 8.6692e-05 | 8.6692e-05 | 8.6692e-05 | 0.0 | 0.00 Modify | 0.15494 | 0.15494 | 0.15494 | 0.0 | 0.66 Other | | 0.02376 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 3.1589e+06 ave 3.1589e+06 max 3.1589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158900 Ave neighs/atom = 789.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.094653758463, Press = -6.82826257383654 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay0 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 = 6 6 6 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) = 18.51 | 18.51 | 18.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -76682.799 -76682.799 -76850.928 -76850.928 325.25765 325.25765 182198.86 182198.86 153.08615 153.08615 4000 -76685.412 -76685.412 -76853.982 -76853.982 326.11011 326.11011 182173.49 182173.49 776.86548 776.86548 Loop time of 22.9895 on 1 procs for 1000 steps with 4000 atoms Performance: 3.758 ns/day, 6.386 hours/ns, 43.498 timesteps/s, 173.992 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 | 22.754 | 22.754 | 22.754 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06831 | 0.06831 | 0.06831 | 0.0 | 0.30 Output | 7.1694e-05 | 7.1694e-05 | 7.1694e-05 | 0.0 | 0.00 Modify | 0.1445 | 0.1445 | 0.1445 | 0.0 | 0.63 Other | | 0.02232 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 3.15828e+06 ave 3.15828e+06 max 3.15828e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158278 Ave neighs/atom = 789.5695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.058989332599, Press = 9.13438796044497 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 = 6 6 6 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 : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.51 | 18.51 | 18.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -76685.412 -76685.412 -76853.982 -76853.982 326.11011 326.11011 182173.49 182173.49 776.86548 776.86548 5000 -76668.809 -76668.809 -76843.541 -76843.541 338.03187 338.03187 182221.67 182221.67 -139.77016 -139.77016 Loop time of 22.2479 on 1 procs for 1000 steps with 4000 atoms Performance: 3.884 ns/day, 6.180 hours/ns, 44.948 timesteps/s, 179.792 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 | 22.023 | 22.023 | 22.023 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065168 | 0.065168 | 0.065168 | 0.0 | 0.29 Output | 6.397e-05 | 6.397e-05 | 6.397e-05 | 0.0 | 0.00 Modify | 0.13965 | 0.13965 | 0.13965 | 0.0 | 0.63 Other | | 0.01983 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 3.15874e+06 ave 3.15874e+06 max 3.15874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158744 Ave neighs/atom = 789.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.980155739616, Press = 5.28276953291079 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 = 6 6 6 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 : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.51 | 18.51 | 18.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -76668.809 -76668.809 -76843.541 -76843.541 338.03187 338.03187 182221.67 182221.67 -139.77016 -139.77016 6000 -76684.92 -76684.92 -76852.638 -76852.638 324.46211 324.46211 182309.42 182309.42 -3266.244 -3266.244 Loop time of 21.9193 on 1 procs for 1000 steps with 4000 atoms Performance: 3.942 ns/day, 6.089 hours/ns, 45.622 timesteps/s, 182.488 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 | 21.699 | 21.699 | 21.699 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064244 | 0.064244 | 0.064244 | 0.0 | 0.29 Output | 6.1776e-05 | 6.1776e-05 | 6.1776e-05 | 0.0 | 0.00 Modify | 0.13695 | 0.13695 | 0.13695 | 0.0 | 0.62 Other | | 0.0189 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 3.15838e+06 ave 3.15838e+06 max 3.15838e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158378 Ave neighs/atom = 789.5945 Neighbor list builds = 0 Dangerous builds = 0 182203.683083438 LAMMPS calculation completed