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 -43.779 0) to (14.5917 43.779 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61218 5.61218 4.047 Created 158 atoms create_atoms CPU = 0.000204086 secs 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61218 5.61218 4.047 Created 158 atoms create_atoms CPU = 8.08239e-05 secs 158 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 = 5 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 10 atoms, new total = 306 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 = 5 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) = 10.64 | 10.64 | 10.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1018.3483 0 -1018.3483 -453.16752 197 0 -1024.3188 0 -1024.3188 -9527.3809 Loop time of 2.01119 on 1 procs for 197 steps with 306 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1018.34831847 -1024.31880508 -1024.31880508 Force two-norm initial, final = 7.37322 3.26083e-06 Force max component initial, final = 2.06654 8.43099e-07 Final line search alpha, max atom move = 1 8.43099e-07 Iterations, force evaluations = 197 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9997 | 1.9997 | 1.9997 | 0.0 | 99.43 Neigh | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.04 Comm | 0.0067272 | 0.0067272 | 0.0067272 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00386 | | | 0.19 Nlocal: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2854 ave 2854 max 2854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12990 ave 12990 max 12990 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25980 ave 25980 max 25980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25980 Ave neighs/atom = 84.902 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 : 197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.64 | 10.64 | 10.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 197 0 -1024.3188 0 -1024.3188 -9527.3809 5170.52 1197 0 -1024.4594 0 -1024.4594 -1917.5042 5118.5093 Loop time of 9.82136 on 1 procs for 1000 steps with 306 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1024.31880508 -1024.45937457 -1024.45937457 Force two-norm initial, final = 39.0174 0.000132561 Force max component initial, final = 28.4839 9.59986e-05 Final line search alpha, max atom move = 1 9.59986e-05 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6895 | 9.6895 | 9.6895 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031259 | 0.031259 | 0.031259 | 0.0 | 0.32 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1005 | | | 1.02 Nlocal: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2869 ave 2869 max 2869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13004 ave 13004 max 13004 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26008 ave 26008 max 26008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26008 Ave neighs/atom = 84.9935 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 = 5 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) = 9.513 | 9.513 | 9.513 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1024.4594 0 -1024.4594 -1917.5042 Loop time of 9.53674e-07 on 1 procs for 0 steps with 306 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: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13024 ave 13024 max 13024 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26048 ave 26048 max 26048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26048 Ave neighs/atom = 85.1242 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) = 9.513 | 9.513 | 9.513 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 -1024.4594 -1024.4594 14.511161 87.558081 4.0285162 -1917.5042 -1917.5042 -0.0036539423 -5752.4791 -0.029911867 2.4873568 261.17655 Loop time of 9.53674e-07 on 1 procs for 0 steps with 306 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: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2908 ave 2908 max 2908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13024 ave 13024 max 13024 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26048 ave 26048 max 26048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26048 Ave neighs/atom = 85.1242 Neighbor list builds = 0 Dangerous builds = 0 306 -1024.45937457224 eV 2.48735675672603 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11