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 -60.2116 0) to (60.2076 60.2116 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.17622 5.17622 4.05 Created 886 atoms create_atoms CPU = 0.000253916 secs 886 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.17622 5.17622 4.05 Created 886 atoms create_atoms CPU = 0.000145197 secs 886 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 = 18 35 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 = 1748 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 = 18 35 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) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5808.3339 0 -5808.3339 5282.0471 433 0 -5851.1851 0 -5851.1851 -2293.9182 Loop time of 15.0827 on 1 procs for 433 steps with 1748 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 = -5808.33389156 -5851.18510299 -5851.18510299 Force two-norm initial, final = 54.0043 1.23691e-05 Force max component initial, final = 11.7557 1.33083e-06 Final line search alpha, max atom move = 1 1.33083e-06 Iterations, force evaluations = 433 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15 | 15 | 15 | 0.0 | 99.45 Neigh | 0.0039511 | 0.0039511 | 0.0039511 | 0.0 | 0.03 Comm | 0.045897 | 0.045897 | 0.045897 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03308 | | | 0.22 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9025 ave 9025 max 9025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68568 ave 68568 max 68568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137136 ave 137136 max 137136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137136 Ave neighs/atom = 78.4531 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 : 433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.89 | 13.89 | 13.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 433 0 -5851.1851 0 -5851.1851 -2293.9182 29364.066 1433 0 -5851.2366 0 -5851.2366 -437.92068 29291.522 Loop time of 35.1155 on 1 procs for 1000 steps with 1748 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 = -5851.18510299 -5851.23664244 -5851.23664244 Force two-norm initial, final = 54.478 0.000358753 Force max component initial, final = 43.9792 0.000208454 Final line search alpha, max atom move = 1 0.000208454 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.659 | 34.659 | 34.659 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097756 | 0.097756 | 0.097756 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3591 | | | 1.02 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9023 ave 9023 max 9023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68670 ave 68670 max 68670 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137340 ave 137340 max 137340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137340 Ave neighs/atom = 78.5698 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 = 18 35 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) = 12.77 | 12.77 | 12.77 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5851.2366 0 -5851.2366 -437.92068 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1748 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: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9029 ave 9029 max 9029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68974 ave 68974 max 68974 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137948 ave 137948 max 137948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137948 Ave neighs/atom = 78.9176 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) = 12.77 | 12.77 | 12.77 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 -5851.2366 -5851.2366 60.177591 120.42322 4.0420054 -437.92068 -437.92068 0.011396242 -1313.7775 0.0040871928 2.4984686 976.02995 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1748 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: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9029 ave 9029 max 9029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68974 ave 68974 max 68974 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137948 ave 137948 max 137948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137948 Ave neighs/atom = 78.9176 Neighbor list builds = 0 Dangerous builds = 0 1748 -5851.23664244158 eV 2.49846858710063 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:50