LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task 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 = 3.3901167 3.3901167 3.3901167 Created orthogonal box = (0.0000000 -62.877297 0.0000000) to (22.230482 62.877297 4.7943490) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6868674 5.8490509 4.7943490 Created 343 atoms using lattice units in orthogonal box = (0.0000000 -62.877297 0.0000000) to (22.230482 62.877297 4.7943490) create_atoms CPU = 0.001 seconds 343 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6868674 5.8490509 4.7943490 Created 345 atoms using lattice units in orthogonal box = (0.0000000 -62.877297 0.0000000) to (22.230482 62.877297 4.7943490) create_atoms CPU = 0.001 seconds 345 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 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 = 3 13 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 688 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 = 3 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11580.193 0 -11580.193 6548734.9 202 0 -25200.924 0 -25200.924 -310847.02 Loop time of 6.19292 on 1 procs for 202 steps with 688 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11580.19288234 -25200.9038237848 -25200.9244134272 Force two-norm initial, final = 47476.827 2.3863762 Force max component initial, final = 20121.729 0.55968992 Final line search alpha, max atom move = 0.14070883 0.078753311 Iterations, force evaluations = 202 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5854 | 5.5854 | 5.5854 | 0.0 | 90.19 Neigh | 0.4665 | 0.4665 | 0.4665 | 0.0 | 7.53 Comm | 0.1076 | 0.1076 | 0.1076 | 0.0 | 1.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03342 | | | 0.54 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25192.0 ave 25192 max 25192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26916e+06 ave 1.26916e+06 max 1.26916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1269160 Ave neighs/atom = 1844.7093 Neighbor list builds = 9 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 = 3 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.42 | 13.42 | 13.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 202 0 -25200.924 0 -25200.924 -310847.02 13403.011 231 0 -25366.588 0 -25366.588 2347.9506 13177.421 Loop time of 0.606287 on 1 procs for 29 steps with 688 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -25200.9244134273 -25366.5731924893 -25366.5876982423 Force two-norm initial, final = 9558.0763 51.095662 Force max component initial, final = 7349.7918 35.287890 Final line search alpha, max atom move = 9.3767465e-06 0.00033088560 Iterations, force evaluations = 29 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52491 | 0.52491 | 0.52491 | 0.0 | 86.58 Neigh | 0.048357 | 0.048357 | 0.048357 | 0.0 | 7.98 Comm | 0.0067247 | 0.0067247 | 0.0067247 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02629 | | | 4.34 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23009.0 ave 23009 max 23009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.29167e+06 ave 1.29167e+06 max 1.29167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1291674 Ave neighs/atom = 1877.4331 Neighbor list builds = 1 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 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 = 3 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 13.30 | 13.30 | 13.30 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -25366.588 0 -25366.588 2347.9506 Loop time of 2.181e-06 on 1 procs for 0 steps with 688 atoms 183.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.181e-06 | | |100.00 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23063.0 ave 23063 max 23063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.29697e+06 ave 1.29697e+06 max 1.29697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1296972 Ave neighs/atom = 1885.1337 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 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 = 3 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 13.30 | 13.30 | 13.30 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -25366.588 -25366.588 21.660254 124.56664 4.8838818 2347.9506 2347.9506 4180.4236 -117.82547 2981.2538 2.791383 5960.7739 Loop time of 2.54e-06 on 1 procs for 0 steps with 688 atoms 275.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.54e-06 | | |100.00 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23063.0 ave 23063 max 23063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 648486.0 ave 648486 max 648486 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.29697e+06 ave 1.29697e+06 max 1.29697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1296972 Ave neighs/atom = 1885.1337 Neighbor list builds = 0 Dangerous builds = 0 688 -25366.5876982423 eV 2.79138302593762 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07