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 -44.7377 0) to (44.7337 44.7377 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.40004 4.40004 4.05 Created 489 atoms create_atoms CPU = 0.000272036 secs 489 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.40004 4.40004 4.05 Created 489 atoms create_atoms CPU = 0.000105858 secs 489 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 = 13 26 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 17 atoms, new total = 961 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 = 13 26 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) = 11.9 | 11.9 | 11.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3183.0221 0 -3183.0221 5542.4348 334 0 -3216.6059 0 -3216.6059 -6020.9497 Loop time of 7.27655 on 1 procs for 334 steps with 961 atoms 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3183.02209601 -3216.6058524 -3216.6058524 Force two-norm initial, final = 41.5404 1.35279e-05 Force max component initial, final = 13.6782 3.17475e-06 Final line search alpha, max atom move = 1 3.17475e-06 Iterations, force evaluations = 334 655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2145 | 7.2145 | 7.2145 | 0.0 | 99.15 Neigh | 0.002898 | 0.002898 | 0.002898 | 0.0 | 0.04 Comm | 0.04322 | 0.04322 | 0.04322 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01594 | | | 0.22 Nlocal: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5510 ave 5510 max 5510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38069 ave 38069 max 38069 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76138 ave 76138 max 76138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76138 Ave neighs/atom = 79.2279 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 : 334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.92 | 11.92 | 11.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 334 0 -3216.6059 0 -3216.6059 -6020.9497 16210.405 1334 0 -3216.7563 0 -3216.7563 -1745.5001 16115.886 Loop time of 22.6463 on 1 procs for 1000 steps with 961 atoms 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3216.6058524 -3216.7562549 -3216.7562549 Force two-norm initial, final = 69.3496 0.000766086 Force max component initial, final = 54.4034 0.00053106 Final line search alpha, max atom move = 1 0.00053106 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.365 | 22.365 | 22.365 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057874 | 0.057874 | 0.057874 | 0.0 | 0.26 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2233 | | | 0.99 Nlocal: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4851 ave 4851 max 4851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37982 ave 37982 max 37982 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75964 ave 75964 max 75964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75964 Ave neighs/atom = 79.0468 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 = 13 26 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) = 10.79 | 10.79 | 10.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3216.7563 0 -3216.7563 -1745.5001 Loop time of 9.53674e-07 on 1 procs for 0 steps with 961 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: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4855 ave 4855 max 4855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38277 ave 38277 max 38277 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 79.6608 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) = 10.79 | 10.79 | 10.79 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 -3216.7563 -3216.7563 44.660403 89.4755 4.0329926 -1745.5001 -1745.5001 0.052709348 -5236.5364 -0.016560511 2.5469486 392.49561 Loop time of 1.19209e-06 on 1 procs for 0 steps with 961 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: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4855 ave 4855 max 4855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38277 ave 38277 max 38277 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76554 ave 76554 max 76554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76554 Ave neighs/atom = 79.6608 Neighbor list builds = 0 Dangerous builds = 0 961 -3216.75625489809 eV 2.54694863217827 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:30