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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -65.0729 0) to (46.0109 65.0729 5.11232) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2484 6.02493 5.11232 Created 1298 atoms create_atoms CPU = 0.00109196 secs 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2484 6.02493 5.11232 Created 1298 atoms create_atoms CPU = 0.000936031 secs 1298 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 12 34 2 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 7.71575 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2574 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 12 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 6.532 | 6.532 | 6.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9057.0735 0 -9057.0735 2191.7813 86 0 -9093.9113 0 -9093.9113 -2147.2451 Loop time of 1.42434 on 1 procs for 86 steps with 2574 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9057.07351053 -9093.90261644 -9093.91130526 Force two-norm initial, final = 41.7134 0.305349 Force max component initial, final = 8.81471 0.0647914 Final line search alpha, max atom move = 1 0.0647914 Iterations, force evaluations = 86 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3887 | 1.3887 | 1.3887 | 0.0 | 97.50 Neigh | 0.013097 | 0.013097 | 0.013097 | 0.0 | 0.92 Comm | 0.01342 | 0.01342 | 0.01342 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009119 | | | 0.64 Nlocal: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12722 ave 12722 max 12722 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: 441864 ave 441864 max 441864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441864 Ave neighs/atom = 171.664 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.532 | 6.532 | 6.532 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -9093.9113 0 -9093.9113 -2147.2451 30613.237 89 0 -9093.9851 0 -9093.9851 -966.63388 30587.292 Loop time of 0.383456 on 1 procs for 3 steps with 2574 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -9093.91130526 -9093.98509966 -9093.98509966 Force two-norm initial, final = 65.0278 1.66607 Force max component initial, final = 62.9301 1.22597 Final line search alpha, max atom move = 2.98978e-09 3.66536e-09 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37031 | 0.37031 | 0.37031 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030773 | 0.0030773 | 0.0030773 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01006 | | | 2.62 Nlocal: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12762 ave 12762 max 12762 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: 441304 ave 441304 max 441304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441304 Ave neighs/atom = 171.447 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 6.67 | 6.67 | 6.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9093.9851 0 -9093.9851 -966.63388 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2574 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: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12762 ave 12762 max 12762 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: 441284 ave 441284 max 441284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441284 Ave neighs/atom = 171.439 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) = 6.67 | 6.67 | 6.67 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 -9093.9851 -9093.9851 46.061833 130.14575 5.1023449 -966.63388 -966.63388 64.287688 -3020.8476 56.658238 2.3732589 1295.1709 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2574 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: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12762 ave 12762 max 12762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 220642 ave 220642 max 220642 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441284 ave 441284 max 441284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441284 Ave neighs/atom = 171.439 Neighbor list builds = 0 Dangerous builds = 0 2574 -9093.98509966294 eV 2.37325886102547 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01