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 -74.627 0) to (37.3115 74.627 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.82855 4.82855 4.047 Created 681 atoms create_atoms CPU = 0.000313997 secs 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.82855 4.82855 4.047 Created 681 atoms create_atoms CPU = 0.000169039 secs 681 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 = 11 43 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 11 atoms, new total = 1351 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 = 11 43 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) = 13.29 | 13.29 | 13.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4508.0605 0 -4508.0605 1935.8893 336 0 -4527.5854 0 -4527.5854 -2062.8714 Loop time of 14.8529 on 1 procs for 336 steps with 1351 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 = -4508.06053049 -4527.58535276 -4527.58535276 Force two-norm initial, final = 27.258 5.17638e-06 Force max component initial, final = 6.18822 1.9497e-06 Final line search alpha, max atom move = 1 1.9497e-06 Iterations, force evaluations = 336 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.799 | 14.799 | 14.799 | 0.0 | 99.64 Neigh | 0.0030549 | 0.0030549 | 0.0030549 | 0.0 | 0.02 Comm | 0.030436 | 0.030436 | 0.030436 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02058 | | | 0.14 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7834 ave 7834 max 7834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57803 ave 57803 max 57803 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115606 ave 115606 max 115606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115606 Ave neighs/atom = 85.5707 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 : 336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.29 | 13.29 | 13.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 336 0 -4527.5854 0 -4527.5854 -2062.8714 22537.303 1336 0 -4527.6152 0 -4527.6152 -408.25148 22489.253 Loop time of 45.1423 on 1 procs for 1000 steps with 1351 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 = -4527.58535276 -4527.61521711 -4527.61521712 Force two-norm initial, final = 37.3703 0.00515573 Force max component initial, final = 30.1032 0.00270029 Final line search alpha, max atom move = 0.203335 0.000549064 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.756 | 44.756 | 44.756 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085634 | 0.085634 | 0.085634 | 0.0 | 0.19 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3008 | | | 0.67 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7835 ave 7835 max 7835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57828 ave 57828 max 57828 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115656 ave 115656 max 115656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115656 Ave neighs/atom = 85.6077 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 = 11 43 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) = 12.17 | 12.17 | 12.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4527.6152 0 -4527.6152 -408.25148 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7840 ave 7840 max 7840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57849 ave 57849 max 57849 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115698 ave 115698 max 115698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115698 Ave neighs/atom = 85.6388 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) = 12.17 | 12.17 | 12.17 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 -4527.6152 -4527.6152 37.289904 149.25406 4.0407094 -408.25148 -408.25148 -0.13055188 -1224.4318 -0.19207473 2.3952185 672.76009 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7840 ave 7840 max 7840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57849 ave 57849 max 57849 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115698 ave 115698 max 115698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115698 Ave neighs/atom = 85.6388 Neighbor list builds = 0 Dangerous builds = 0 1351 -4527.61521711504 eV 2.39521846782818 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:00