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 -60.2116 0) to (60.2076 60.2116 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72108 5.72108 4.05 Created 885 atoms create_atoms CPU = 0.000271082 secs 885 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72108 5.72108 4.05 Created 885 atoms create_atoms CPU = 0.000161171 secs 885 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 = 18 35 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 26 atoms, new total = 1744 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 = 18 35 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) = 13.86 | 13.86 | 13.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5809.8283 0 -5809.8283 3468.8131 329 0 -5846.0313 0 -5846.0313 -6473.5583 Loop time of 11.4432 on 1 procs for 329 steps with 1744 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 = -5809.82832479 -5846.03129017 -5846.03129017 Force two-norm initial, final = 42.3604 2.7732e-05 Force max component initial, final = 8.6844 7.21965e-06 Final line search alpha, max atom move = 1 7.21965e-06 Iterations, force evaluations = 329 651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.379 | 11.379 | 11.379 | 0.0 | 99.44 Neigh | 0.0049741 | 0.0049741 | 0.0049741 | 0.0 | 0.04 Comm | 0.03479 | 0.03479 | 0.03479 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02457 | | | 0.21 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8949 ave 8949 max 8949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68642 ave 68642 max 68642 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137284 ave 137284 max 137284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137284 Ave neighs/atom = 78.7179 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 : 329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.89 | 13.89 | 13.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 329 0 -5846.0313 0 -5846.0313 -6473.5583 29364.066 1329 0 -5846.2712 0 -5846.2712 -2736.0881 29215.422 Loop time of 38.1786 on 1 procs for 1000 steps with 1744 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 = -5846.03129017 -5846.27123386 -5846.27123387 Force two-norm initial, final = 111.399 0.0170069 Force max component initial, final = 95.77 0.0135796 Final line search alpha, max atom move = 0.20958 0.00284602 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.728 | 37.728 | 37.728 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097196 | 0.097196 | 0.097196 | 0.0 | 0.25 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3532 | | | 0.93 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8902 ave 8902 max 8902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68840 ave 68840 max 68840 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137680 ave 137680 max 137680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137680 Ave neighs/atom = 78.945 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 = 18 35 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) = 12.79 | 12.79 | 12.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5846.2712 0 -5846.2712 -2736.0881 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1744 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: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8954 ave 8954 max 8954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69788 ave 69788 max 69788 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139576 ave 139576 max 139576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139576 Ave neighs/atom = 80.0321 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) = 12.79 | 12.79 | 12.79 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 -5846.2712 -5846.2712 60.195107 120.42322 4.030331 -2736.0881 -2736.0881 -0.52946852 -8206.9937 -0.74109205 2.5494409 292.54198 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1744 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: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8954 ave 8954 max 8954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69788 ave 69788 max 69788 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139576 ave 139576 max 139576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139576 Ave neighs/atom = 80.0321 Neighbor list builds = 0 Dangerous builds = 0 1744 -5846.27123386932 eV 2.54944087570547 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:49