LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.62844 3.62844 3.62844 Created orthogonal box = (0 -53.6997 0) to (43.8426 53.6997 8.88783) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.40526 5.14894 5.92522 Created 1757 atoms create_atoms CPU = 0.000741959 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.40526 5.14894 5.92522 Created 1757 atoms create_atoms CPU = 0.000385046 secs 1757 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 29 3 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 42 atoms, new total = 3472 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 6.626 | 6.626 | 6.626 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14441.743 0 -14441.743 4320.9718 519 0 -14620.056 0 -14620.056 -25151.923 Loop time of 10.6096 on 1 procs for 519 steps with 3472 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14441.7430927 -14620.0415311 -14620.0559419 Force two-norm initial, final = 66.9746 0.492277 Force max component initial, final = 11.2937 0.171465 Final line search alpha, max atom move = 0.471183 0.0807914 Iterations, force evaluations = 519 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.287 | 10.287 | 10.287 | 0.0 | 96.96 Neigh | 0.18628 | 0.18628 | 0.18628 | 0.0 | 1.76 Comm | 0.066356 | 0.066356 | 0.066356 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0698 | | | 0.66 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10863 ave 10863 max 10863 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: 528222 ave 528222 max 528222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528222 Ave neighs/atom = 152.138 Neighbor list builds = 13 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.008 | 7.008 | 7.008 Mbytes Step Temp E_pair E_mol TotEng Press Volume 519 0 -14620.056 0 -14620.056 -25151.923 41849.866 547 0 -14638.887 0 -14638.887 -13025.708 41507.993 Loop time of 0.346961 on 1 procs for 28 steps with 3472 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14620.0559419 -14638.8744729 -14638.8870836 Force two-norm initial, final = 1202.45 3.32184 Force max component initial, final = 1124.79 0.375725 Final line search alpha, max atom move = 2.72136e-05 1.02248e-05 Iterations, force evaluations = 28 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3245 | 0.3245 | 0.3245 | 0.0 | 93.53 Neigh | 0.011206 | 0.011206 | 0.011206 | 0.0 | 3.23 Comm | 0.0020835 | 0.0020835 | 0.0020835 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009175 | | | 2.64 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10812 ave 10812 max 10812 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: 534488 ave 534488 max 534488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534488 Ave neighs/atom = 153.942 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 12 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.143 | 7.143 | 7.143 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14638.887 0 -14638.887 -13025.708 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 9.537e-07 | | |100.00 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10810 ave 10810 max 10810 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: 534650 ave 534650 max 534650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534650 Ave neighs/atom = 153.989 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.143 | 7.143 | 7.143 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 -14638.887 -14638.887 42.731132 107.39934 9.0445242 -13025.708 -13025.708 -5.3530033 -39057.014 -14.75839 2.272392 8263.084 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 9.537e-07 | | |100.00 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10810 ave 10810 max 10810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 267325 ave 267325 max 267325 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534650 ave 534650 max 534650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534650 Ave neighs/atom = 153.989 Neighbor list builds = 0 Dangerous builds = 0 3472 -14638.8870835877 eV 2.27239198824929 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11