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 = 4.047 4.047 4.047 Created orthogonal box = (0 -63.9927 0) to (63.9887 63.9927 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.631 5.631 4.047 Created 1002 atoms create_atoms CPU = 0.00039196 secs 1002 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.631 5.631 4.047 Created 1002 atoms create_atoms CPU = 0.000283003 secs 1002 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 19 37 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 24 atoms, new total = 1980 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 19 37 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) = 14.51 | 14.51 | 14.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6597.923 0 -6597.923 2007.8103 317 0 -6634.9006 0 -6634.9006 -4642.092 Loop time of 19.8056 on 1 procs for 317 steps with 1980 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6597.92302822 -6634.90055888 -6634.90055888 Force two-norm initial, final = 31.5005 2.25678e-05 Force max component initial, final = 5.91843 5.54026e-06 Final line search alpha, max atom move = 1 5.54026e-06 Iterations, force evaluations = 317 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.742 | 19.742 | 19.742 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037196 | 0.037196 | 0.037196 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02653 | | | 0.13 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10085 ave 10085 max 10085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84494 ave 84494 max 84494 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168988 ave 168988 max 168988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168988 Ave neighs/atom = 85.3475 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 : 317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.53 | 14.53 | 14.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 317 0 -6634.9006 0 -6634.9006 -4642.092 33143.391 1317 0 -6635.1591 0 -6635.1591 -667.67565 32972.427 Loop time of 65.6355 on 1 procs for 1000 steps with 1980 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 = -6634.90055888 -6635.15913144 -6635.15913152 Force two-norm initial, final = 132.77 0.0419082 Force max component initial, final = 107.537 0.0405505 Final line search alpha, max atom move = 0.207188 0.00840159 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.078 | 65.078 | 65.078 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.18 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4363 | | | 0.66 Nlocal: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11450 ave 11450 max 11450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84626 ave 84626 max 84626 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 169252 ave 169252 max 169252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169252 Ave neighs/atom = 85.4808 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 18 37 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) = 13.41 | 13.41 | 13.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6635.1591 0 -6635.1591 -667.67565 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11455 ave 11455 max 11455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84674 ave 84674 max 84674 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 169348 ave 169348 max 169348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169348 Ave neighs/atom = 85.5293 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) = 13.41 | 13.41 | 13.41 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 -6635.1591 -6635.1591 63.89998 127.98546 4.0317126 -667.67565 -667.67565 -0.25981447 -2000.8042 -1.9629627 2.3793562 852.67253 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1980 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: 1980 ave 1980 max 1980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11455 ave 11455 max 11455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84674 ave 84674 max 84674 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 169348 ave 169348 max 169348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169348 Ave neighs/atom = 85.5293 Neighbor list builds = 0 Dangerous builds = 0 1980 -6635.15913152449 eV 2.3793562138681 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:25