LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -74.515 0) to (37.2555 74.515 4.04093) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6979 5.6979 4.04093 Created 682 atoms create_atoms CPU = 0.000343084 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6979 5.6979 4.04093 Created 682 atoms create_atoms CPU = 0.000232935 secs 682 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 30 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1352 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.94 | 5.94 | 5.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5248.0524 0 -5248.0524 3259.5255 221 0 -5273.5834 0 -5273.5834 -2554.9381 Loop time of 4.17078 on 1 procs for 221 steps with 1352 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5248.05235302 -5273.58338528 -5273.58338528 Force two-norm initial, final = 27.916 3.06341e-05 Force max component initial, final = 5.76101 7.72911e-06 Final line search alpha, max atom move = 1 7.72911e-06 Iterations, force evaluations = 221 433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1235 | 4.1235 | 4.1235 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032838 | 0.032838 | 0.032838 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01443 | | | 0.35 Nlocal: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12742 ave 12742 max 12742 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: 333808 ave 333808 max 333808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333808 Ave neighs/atom = 246.899 Neighbor list builds = 0 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 : 221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.94 | 5.94 | 5.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 221 0 -5273.5834 0 -5273.5834 -2554.9381 22435.994 1221 0 -5273.6183 0 -5273.6183 -690.70053 22384.583 Loop time of 18.5522 on 1 procs for 1000 steps with 1352 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5273.58338528 -5273.6182815 -5273.6182815 Force two-norm initial, final = 42.2363 0.00673181 Force max component initial, final = 31.6919 0.00633383 Final line search alpha, max atom move = 1 0.00633383 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.998 | 17.998 | 17.998 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13551 | 0.13551 | 0.13551 | 0.0 | 0.73 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4188 | | | 2.26 Nlocal: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12760 ave 12760 max 12760 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: 333000 ave 333000 max 333000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333000 Ave neighs/atom = 246.302 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 6.078 | 6.078 | 6.078 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5273.6183 0 -5273.6183 -690.70053 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1352 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: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12760 ave 12760 max 12760 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: 333112 ave 333112 max 333112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333112 Ave neighs/atom = 246.385 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.078 | 6.078 | 6.078 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 -5273.6183 -5273.6183 37.225799 149.03009 4.0348838 -690.70053 -690.70053 -0.45298247 -2071.6052 -0.04344097 2.5841579 198.10579 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1352 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 | | 1.192e-06 | | |100.00 Nlocal: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12760 ave 12760 max 12760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166556 ave 166556 max 166556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333112 ave 333112 max 333112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333112 Ave neighs/atom = 246.385 Neighbor list builds = 0 Dangerous builds = 0 1352 -5273.61828149782 eV 2.58415794183186 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:22