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 -71.6028 0) to (71.5987 71.6028 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71875 5.71875 4.047 Created 1254 atoms create_atoms CPU = 0.000323057 secs 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71875 5.71875 4.047 Created 1254 atoms create_atoms CPU = 0.000244856 secs 1254 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 = 21 41 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 = 2476 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 = 21 41 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) = 16.3 | 16.3 | 16.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8261.811 0 -8261.811 423.05673 300 0 -8300.3497 0 -8300.3497 -5695.6396 Loop time of 19.668 on 1 procs for 300 steps with 2476 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 = -8261.81099097 -8300.34970544 -8300.34970544 Force two-norm initial, final = 24.5169 1.66062e-05 Force max component initial, final = 3.94937 2.30085e-06 Final line search alpha, max atom move = 1 2.30085e-06 Iterations, force evaluations = 300 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.594 | 19.594 | 19.594 | 0.0 | 99.62 Neigh | 0.011156 | 0.011156 | 0.011156 | 0.0 | 0.06 Comm | 0.036295 | 0.036295 | 0.036295 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02633 | | | 0.13 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12190 ave 12190 max 12190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105436 ave 105436 max 105436 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210872 ave 210872 max 210872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210872 Ave neighs/atom = 85.1664 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 : 300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.3 | 16.3 | 16.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 300 0 -8300.3497 0 -8300.3497 -5695.6396 41495.247 727 0 -8300.7027 0 -8300.7027 -1377.1893 41263.14 Loop time of 29.8249 on 1 procs for 427 steps with 2476 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 = -8300.34970544 -8300.70269002 -8300.70269002 Force two-norm initial, final = 177.341 0.00073035 Force max component initial, final = 127.741 0.000504465 Final line search alpha, max atom move = 1 0.000504465 Iterations, force evaluations = 427 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.596 | 29.596 | 29.596 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050638 | 0.050638 | 0.050638 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1787 | | | 0.60 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12220 ave 12220 max 12220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105564 ave 105564 max 105564 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211128 ave 211128 max 211128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211128 Ave neighs/atom = 85.2698 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 = 21 41 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) = 15.18 | 15.18 | 15.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8300.7027 0 -8300.7027 -1377.1893 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12288 ave 12288 max 12288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105692 ave 105692 max 105692 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211384 ave 211384 max 211384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211384 Ave neighs/atom = 85.3732 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) = 15.18 | 15.18 | 15.18 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 -8300.7027 -8300.7027 71.404906 143.20556 4.0352863 -1377.1893 -1377.1893 -0.019117221 -4131.5292 -0.019530807 2.4594052 861.3387 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12288 ave 12288 max 12288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105692 ave 105692 max 105692 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211384 ave 211384 max 211384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211384 Ave neighs/atom = 85.3732 Neighbor list builds = 0 Dangerous builds = 0 2476 -8300.70269001633 eV 2.45940515049376 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:49