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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -53.8572 0) to (43.9713 53.8572 8.91391) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.42111 5.16404 5.9426 Created 1760 atoms create_atoms CPU = 0.000696182 secs 1760 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.42111 5.16404 5.9426 Created 1760 atoms create_atoms CPU = 0.000550985 secs 1760 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 27 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.429 | 7.429 | 7.429 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11312.163 0 -11312.163 -1018.4779 54 0 -11351.319 0 -11351.319 -6776.4339 Loop time of 1.26694 on 1 procs for 54 steps with 3472 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11312.162783 -11351.3092907 -11351.3191024 Force two-norm initial, final = 29.7194 0.249688 Force max component initial, final = 5.62764 0.00879056 Final line search alpha, max atom move = 1 0.00879056 Iterations, force evaluations = 54 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2403 | 1.2403 | 1.2403 | 0.0 | 97.90 Neigh | 0.012618 | 0.012618 | 0.012618 | 0.0 | 1.00 Comm | 0.0069122 | 0.0069122 | 0.0069122 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007096 | | | 0.56 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11479 ave 11479 max 11479 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: 608416 ave 608416 max 608416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608416 Ave neighs/atom = 175.235 Neighbor list builds = 1 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.429 | 7.429 | 7.429 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -11351.319 0 -11351.319 -6776.4339 42219.292 57 0 -11351.698 0 -11351.698 -678.12037 42042.794 Loop time of 0.0621738 on 1 procs for 3 steps with 3472 atoms 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11351.3191024 -11351.69641 -11351.6975488 Force two-norm initial, final = 256.528 3.28458 Force max component initial, final = 184.783 2.9419 Final line search alpha, max atom move = 8.24751e-05 0.000242633 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060688 | 0.060688 | 0.060688 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001161 | | | 1.87 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11485 ave 11485 max 11485 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: 607888 ave 607888 max 607888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607888 Ave neighs/atom = 175.083 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.568 | 7.568 | 7.568 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11351.698 0 -11351.698 -678.12037 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: 11518 ave 11518 max 11518 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: 608160 ave 608160 max 608160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608160 Ave neighs/atom = 175.161 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) = 7.568 | 7.568 | 7.568 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 -11351.698 -11351.698 43.878253 107.71443 8.8954588 -678.12037 -678.12037 -54.439753 -2091.7998 111.87846 2.2569138 1757.5365 Loop time of 1.90735e-06 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 | | 1.907e-06 | | |100.00 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11518 ave 11518 max 11518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304080 ave 304080 max 304080 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608160 ave 608160 max 608160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608160 Ave neighs/atom = 175.161 Neighbor list builds = 0 Dangerous builds = 0 3472 -11351.6975488202 eV 2.2569137690991 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01