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 = 4.05 4.05 4.05 Created orthogonal box = (0 -66.429 0) to (66.4249 66.429 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67945 5.67945 4.05 Created 1078 atoms create_atoms CPU = 0.000302076 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67945 5.67945 4.05 Created 1078 atoms create_atoms CPU = 0.000196934 secs 1078 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 ghost atom cutoff = 7 binsize = 3.5, bins = 19 38 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 28 atoms, new total = 2128 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 ghost atom cutoff = 7 binsize = 3.5, bins = 19 38 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 14.61 | 14.61 | 14.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7077.8885 0 -7077.8885 4429.9467 539 0 -7125.5987 0 -7125.5987 -2865.5543 Loop time of 22.8368 on 1 procs for 539 steps with 2128 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 = -7077.88850484 -7125.59869343 -7125.59869343 Force two-norm initial, final = 63.4749 2.83508e-05 Force max component initial, final = 16.4106 4.39562e-06 Final line search alpha, max atom move = 1 4.39562e-06 Iterations, force evaluations = 539 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.717 | 22.717 | 22.717 | 0.0 | 99.47 Neigh | 0.0046611 | 0.0046611 | 0.0046611 | 0.0 | 0.02 Comm | 0.067488 | 0.067488 | 0.067488 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04807 | | | 0.21 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83544 ave 83544 max 83544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167088 ave 167088 max 167088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167088 Ave neighs/atom = 78.5188 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 : 539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.64 | 14.64 | 14.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 539 0 -7125.5987 0 -7125.5987 -2865.5543 35741.557 1539 0 -7125.6579 0 -7125.6579 -1033.0648 35654.392 Loop time of 43.1893 on 1 procs for 1000 steps with 2128 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7125.59869343 -7125.65791748 -7125.65791751 Force two-norm initial, final = 66.2136 0.0182892 Force max component initial, final = 50.7891 0.0179351 Final line search alpha, max atom move = 0.159285 0.00285679 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.647 | 42.647 | 42.647 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11486 | 0.11486 | 0.11486 | 0.0 | 0.27 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.427 | | | 0.99 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10638 ave 10638 max 10638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83590 ave 83590 max 83590 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167180 ave 167180 max 167180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167180 Ave neighs/atom = 78.562 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 19 38 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.52 | 13.52 | 13.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7125.6579 0 -7125.6579 -1033.0648 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10638 ave 10638 max 10638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83910 ave 83910 max 83910 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167820 ave 167820 max 167820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167820 Ave neighs/atom = 78.8628 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) = 13.52 | 13.52 | 13.52 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 -7125.6579 -7125.6579 66.378955 132.85794 4.0429197 -1033.0648 -1033.0648 0.80537772 -3099.9096 -0.09006895 2.4862136 828.54811 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10638 ave 10638 max 10638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83910 ave 83910 max 83910 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167820 ave 167820 max 167820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167820 Ave neighs/atom = 78.8628 Neighbor list builds = 0 Dangerous builds = 0 2128 -7125.65791750695 eV 2.48621364310294 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:06