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 = 3.99462 3.99462 3.99462 Created orthogonal box = (0 -48.2711 0) to (59.1149 48.2711 9.78477) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66855 5.95074 6.52318 Created 1756 atoms create_atoms CPU = 0.000467062 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66855 5.95074 6.52318 Created 1756 atoms create_atoms CPU = 0.000380993 secs 1756 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 16 26 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 3492 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 6.55 | 6.55 | 6.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11362.04 0 -11362.04 5223.6606 47 0 -11446.234 0 -11446.234 -519.54009 Loop time of 1.72737 on 1 procs for 47 steps with 3492 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11362.0396918 -11446.2256877 -11446.2342293 Force two-norm initial, final = 46.3873 0.201033 Force max component initial, final = 5.11533 0.0396027 Final line search alpha, max atom move = 1 0.0396027 Iterations, force evaluations = 47 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6765 | 1.6765 | 1.6765 | 0.0 | 97.05 Neigh | 0.04036 | 0.04036 | 0.04036 | 0.0 | 2.34 Comm | 0.0047722 | 0.0047722 | 0.0047722 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005773 | | | 0.33 Nlocal: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9595 ave 9595 max 9595 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: 458440 ave 458440 max 458440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458440 Ave neighs/atom = 131.283 Neighbor list builds = 3 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.55 | 6.55 | 6.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -11446.234 0 -11446.234 -519.54009 55842.566 48 0 -11446.245 0 -11446.245 -194.24605 55795.961 Loop time of 0.080466 on 1 procs for 1 steps with 3492 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11446.2342293 -11446.2342293 -11446.2448984 Force two-norm initial, final = 21.5548 5.53797 Force max component initial, final = 21.4924 5.51848 Final line search alpha, max atom move = 4.65281e-05 0.000256764 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079688 | 0.079688 | 0.079688 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000607 | | | 0.75 Nlocal: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9598 ave 9598 max 9598 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: 458716 ave 458716 max 458716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458716 Ave neighs/atom = 131.362 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 6.687 | 6.687 | 6.687 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11446.245 0 -11446.245 -194.24605 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3492 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: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9598 ave 9598 max 9598 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: 458782 ave 458782 max 458782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458782 Ave neighs/atom = 131.381 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) = 6.687 | 6.687 | 6.687 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 -11446.245 -11446.245 59.061557 96.542262 9.7854408 -194.24605 -194.24605 11.971259 -753.1829 158.47348 2.5978034 1694.9207 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3492 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 | | 1.907e-06 | | |100.00 Nlocal: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9598 ave 9598 max 9598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 229391 ave 229391 max 229391 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 458782 ave 458782 max 458782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458782 Ave neighs/atom = 131.381 Neighbor list builds = 0 Dangerous builds = 0 3492 -11446.2448984097 eV 2.59780342404485 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02