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 -68.922 0) to (68.9179 68.922 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70355 5.70355 4.047 Created 1162 atoms create_atoms CPU = 0.000306845 secs 1162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70355 5.70355 4.047 Created 1162 atoms create_atoms CPU = 0.00020504 secs 1162 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 = 20 39 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 32 atoms, new total = 2292 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 = 20 39 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) = 15.15 | 15.15 | 15.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7650.6296 0 -7650.6296 -38.958188 309 0 -7682.1786 0 -7682.1786 -6644.6764 Loop time of 19.2948 on 1 procs for 309 steps with 2292 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 = -7650.62955223 -7682.17857021 -7682.17857021 Force two-norm initial, final = 17.6517 3.10945e-05 Force max component initial, final = 3.38312 7.52667e-06 Final line search alpha, max atom move = 1 7.52667e-06 Iterations, force evaluations = 309 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.223 | 19.223 | 19.223 | 0.0 | 99.63 Neigh | 0.010554 | 0.010554 | 0.010554 | 0.0 | 0.05 Comm | 0.035378 | 0.035378 | 0.035378 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02603 | | | 0.13 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11387 ave 11387 max 11387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97706 ave 97706 max 97706 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195412 ave 195412 max 195412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195412 Ave neighs/atom = 85.2583 Neighbor list builds = 2 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 : 309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.16 | 15.16 | 15.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 309 0 -7682.1786 0 -7682.1786 -6644.6764 38446.16 1309 0 -7682.6345 0 -7682.6345 -1573.6608 38193.011 Loop time of 61.7324 on 1 procs for 1000 steps with 2292 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 = -7682.17857021 -7682.63453259 -7682.63453261 Force two-norm initial, final = 193.554 0.022522 Force max component initial, final = 143.652 0.021938 Final line search alpha, max atom move = 0.0680725 0.00149337 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.248 | 61.248 | 61.248 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10791 | 0.10791 | 0.10791 | 0.0 | 0.17 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3767 | | | 0.61 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11457 ave 11457 max 11457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97770 ave 97770 max 97770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195540 ave 195540 max 195540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195540 Ave neighs/atom = 85.3141 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 = 20 39 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) = 14.03 | 14.03 | 14.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7682.6345 0 -7682.6345 -1573.6608 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11591 ave 11591 max 11591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97886 ave 97886 max 97886 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195772 ave 195772 max 195772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195772 Ave neighs/atom = 85.4154 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) = 14.03 | 14.03 | 14.03 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 -7682.6345 -7682.6345 68.717976 137.84393 4.0320498 -1573.6608 -1573.6608 0.91761599 -4721.765 -0.13499752 2.3978324 726.86825 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11591 ave 11591 max 11591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97886 ave 97886 max 97886 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195772 ave 195772 max 195772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195772 Ave neighs/atom = 85.4154 Neighbor list builds = 0 Dangerous builds = 0 2292 -7682.63453260864 eV 2.39783243281526 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:21