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 -42.2873 0) to (42.2832 42.2873 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.04295 5.04295 4.05 Created 437 atoms create_atoms CPU = 0.000257969 secs 437 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.04295 5.04295 4.05 Created 437 atoms create_atoms CPU = 0.00011611 secs 437 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 25 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 = 857 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 25 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) = 11.69 | 11.69 | 11.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2838.7431 0 -2838.7431 5942.0271 320 0 -2863.8419 0 -2863.8419 -3790.7904 Loop time of 5.4992 on 1 procs for 320 steps with 857 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2838.74310048 -2863.84194594 -2863.84194594 Force two-norm initial, final = 38.491 9.63009e-06 Force max component initial, final = 8.85826 2.43324e-06 Final line search alpha, max atom move = 1 2.43324e-06 Iterations, force evaluations = 320 631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4656 | 5.4656 | 5.4656 | 0.0 | 99.39 Neigh | 0.001847 | 0.001847 | 0.001847 | 0.0 | 0.03 Comm | 0.018566 | 0.018566 | 0.018566 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01317 | | | 0.24 Nlocal: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5080 ave 5080 max 5080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33812 ave 33812 max 33812 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67624 ave 67624 max 67624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67624 Ave neighs/atom = 78.9078 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 : 320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.71 | 11.71 | 11.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 320 0 -2863.8419 0 -2863.8419 -3790.7904 14483.142 1320 0 -2863.9806 0 -2863.9806 -623.54243 14418.389 Loop time of 18.2749 on 1 procs for 1000 steps with 857 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2863.84194594 -2863.98058591 -2863.98058602 Force two-norm initial, final = 47.5121 0.0193072 Force max component initial, final = 38.226 0.013835 Final line search alpha, max atom move = 0.0597334 0.00082641 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.018 | 18.018 | 18.018 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055857 | 0.055857 | 0.055857 | 0.0 | 0.31 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2009 | | | 1.10 Nlocal: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5073 ave 5073 max 5073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34099 ave 34099 max 34099 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68198 ave 68198 max 68198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68198 Ave neighs/atom = 79.5776 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 25 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) = 10.59 | 10.59 | 10.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2863.9806 0 -2863.9806 -623.54243 Loop time of 9.53674e-07 on 1 procs for 0 steps with 857 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: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5085 ave 5085 max 5085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34409 ave 34409 max 34409 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68818 ave 68818 max 68818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68818 Ave neighs/atom = 80.3011 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) = 10.59 | 10.59 | 10.59 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 -2863.9806 -2863.9806 42.251278 84.574559 4.0349405 -623.54243 -623.54243 -1.5361862 -1868.88 -0.21112709 2.5252492 698.74741 Loop time of 1.90735e-06 on 1 procs for 0 steps with 857 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 | | 1.907e-06 | | |100.00 Nlocal: 857 ave 857 max 857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5085 ave 5085 max 5085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34409 ave 34409 max 34409 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68818 ave 68818 max 68818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68818 Ave neighs/atom = 80.3011 Neighbor list builds = 0 Dangerous builds = 0 857 -2863.98058602372 eV 2.52524916288496 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23