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 = 4.05 4.05 4.05 Created orthogonal box = (0 -42.4809 0) to (52.0233 42.4809 9.92044) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.62114 6.17844 6.61363 Created 1322 atoms create_atoms CPU = 0.000657082 secs 1322 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.62114 6.17844 6.61363 Created 1322 atoms create_atoms CPU = 0.000564098 secs 1322 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 13 21 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 44 atoms, new total = 2600 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.067 | 6.067 | 6.067 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8671.432 0 -8671.432 -1935.5584 50 0 -8704.2512 0 -8704.2512 -7079.2439 Loop time of 0.698756 on 1 procs for 50 steps with 2600 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8671.43199639 -8704.24275143 -8704.25120774 Force two-norm initial, final = 21.0385 0.224468 Force max component initial, final = 3.57546 0.024272 Final line search alpha, max atom move = 1 0.024272 Iterations, force evaluations = 50 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66614 | 0.66614 | 0.66614 | 0.0 | 95.33 Neigh | 0.022515 | 0.022515 | 0.022515 | 0.0 | 3.22 Comm | 0.0049367 | 0.0049367 | 0.0049367 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00516 | | | 0.74 Nlocal: 2600 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8539 ave 8539 max 8539 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: 361332 ave 361332 max 361332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361332 Ave neighs/atom = 138.974 Neighbor list builds = 2 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.067 | 6.067 | 6.067 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -8704.2512 0 -8704.2512 -7079.2439 43848.216 55 0 -8704.8646 0 -8704.8646 -1480.203 43532.234 Loop time of 0.057492 on 1 procs for 5 steps with 2600 atoms 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8704.25120774 -8704.86126406 -8704.86458762 Force two-norm initial, final = 239.858 6.67541 Force max component initial, final = 185.741 6.34892 Final line search alpha, max atom move = 8.38934e-05 0.000532633 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055518 | 0.055518 | 0.055518 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0016 | | | 2.78 Nlocal: 2600 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8508 ave 8508 max 8508 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: 361420 ave 361420 max 361420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361420 Ave neighs/atom = 139.008 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.205 | 6.205 | 6.205 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8704.8646 0 -8704.8646 -1480.203 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2600 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 | | 2.146e-06 | | |100.00 Nlocal: 2600 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8638 ave 8638 max 8638 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: 361722 ave 361722 max 361722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361722 Ave neighs/atom = 139.124 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) = 6.205 | 6.205 | 6.205 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 -8704.8646 -8704.8646 51.882006 84.961715 9.8757689 -1480.203 -1480.203 233.03375 -4748.4717 74.828997 2.5889434 2076.0531 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2600 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: 2600 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8638 ave 8638 max 8638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180861 ave 180861 max 180861 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361722 ave 361722 max 361722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361722 Ave neighs/atom = 139.124 Neighbor list builds = 0 Dangerous builds = 0 2600 -8704.86458788753 eV 2.5889434078348 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00