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 = 3.17012 3.17012 3.17012 Created orthogonal box = (0 -49.5221 0) to (24.7594 49.5221 3.17012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.46482 4.46482 3.17012 Created 245 atoms create_atoms CPU = 0.000216007 secs 245 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.46482 4.46482 3.17012 Created 245 atoms create_atoms CPU = 8.10623e-05 secs 245 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 7 28 1 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 7.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 486 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.48 | 4.48 | 4.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5217.3742 0 -5217.3742 3638.2496 27 0 -5261.0655 0 -5261.0655 -5137.8826 Loop time of 5.27924 on 1 procs for 27 steps with 486 atoms 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5217.37423411 -5261.06080333 -5261.06550982 Force two-norm initial, final = 70.6657 0.228245 Force max component initial, final = 23.9993 0.0448142 Final line search alpha, max atom move = 1 0.0448142 Iterations, force evaluations = 27 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2756 | 5.2756 | 5.2756 | 0.0 | 99.93 Neigh | 0.0014839 | 0.0014839 | 0.0014839 | 0.0 | 0.03 Comm | 0.001467 | 0.001467 | 0.001467 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007021 | | | 0.01 Nlocal: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4341 ave 4341 max 4341 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: 53268 ave 53268 max 53268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53268 Ave neighs/atom = 109.605 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -5261.0655 0 -5261.0655 -5137.8826 7774.0157 29 0 -5261.0831 0 -5261.0831 -1199.4397 7762.0103 Loop time of 0.421565 on 1 procs for 2 steps with 486 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 = -5261.06550982 -5261.08299515 -5261.08311468 Force two-norm initial, final = 31.4551 0.234323 Force max component initial, final = 24.804 0.0449048 Final line search alpha, max atom move = 0.000786778 3.53301e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42111 | 0.42111 | 0.42111 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003409 | | | 0.08 Nlocal: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 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: 53272 ave 53272 max 53272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53272 Ave neighs/atom = 109.613 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 = 7.2 ghost atom cutoff = 7.2 binsize = 3.6, bins = 7 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.2 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) = 4.618 | 4.618 | 4.618 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5261.0831 0 -5261.0831 -1199.4397 Loop time of 9.53674e-07 on 1 procs for 0 steps with 486 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: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 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: 53308 ave 53308 max 53308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53308 Ave neighs/atom = 109.687 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) = 4.618 | 4.618 | 4.618 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 -5261.0831 -5261.0831 24.745139 99.044107 3.1670555 -1199.4397 -1199.4397 -6.2981599 -3594.1924 2.1714526 2.5056896 125.45236 Loop time of 2.14577e-06 on 1 procs for 0 steps with 486 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: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4353 ave 4353 max 4353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26654 ave 26654 max 26654 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53308 ave 53308 max 53308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53308 Ave neighs/atom = 109.687 Neighbor list builds = 0 Dangerous builds = 0 486 -3207.516331536 eV 2.50568960400864 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06