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 = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -60.0561 0) to (60.0521 60.0561 3.99461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.25148 4.25148 3.99461 Created 905 atoms create_atoms CPU = 0.000221968 secs 905 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.25148 4.25148 3.99461 Created 905 atoms create_atoms CPU = 0.000133991 secs 905 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 16 32 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 1783 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 16 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.564 | 5.564 | 5.564 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5830.4775 0 -5830.4775 -325.20591 121 0 -5846.4175 0 -5846.4175 -4624.1815 Loop time of 2.77138 on 1 procs for 121 steps with 1783 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5830.47752142 -5846.41751696 -5846.41751696 Force two-norm initial, final = 8.92619 0.00648011 Force max component initial, final = 2.2211 0.00145565 Final line search alpha, max atom move = 0.000244141 3.55384e-07 Iterations, force evaluations = 121 251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7381 | 2.7381 | 2.7381 | 0.0 | 98.80 Neigh | 0.0091569 | 0.0091569 | 0.0091569 | 0.0 | 0.33 Comm | 0.015042 | 0.015042 | 0.015042 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009089 | | | 0.33 Nlocal: 1783 ave 1783 max 1783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10701 ave 10701 max 10701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 232064 ave 232064 max 232064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232064 Ave neighs/atom = 130.154 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 : 121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.564 | 5.564 | 5.564 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121 0 -5846.4175 0 -5846.4175 -4624.1815 28813.097 131 0 -5846.6933 0 -5846.6933 -1342.5418 28571.084 Loop time of 0.589813 on 1 procs for 10 steps with 1783 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5846.41751696 -5846.69333783 -5846.69333783 Force two-norm initial, final = 91.9412 0.357692 Force max component initial, final = 65.5924 0.269851 Final line search alpha, max atom move = 9.68916e-08 2.61463e-08 Iterations, force evaluations = 10 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.578 | 0.578 | 0.578 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002645 | 0.002645 | 0.002645 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009169 | | | 1.55 Nlocal: 1783 ave 1783 max 1783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 232096 ave 232096 max 232096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232096 Ave neighs/atom = 130.172 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 16 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.702 | 5.702 | 5.702 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5846.6933 0 -5846.6933 -1342.5418 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1783 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: 1783 ave 1783 max 1783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10704 ave 10704 max 10704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 233050 ave 233050 max 233050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233050 Ave neighs/atom = 130.707 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) = 5.702 | 5.702 | 5.702 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 -5846.6933 -5846.6933 59.81999 120.11225 3.9764276 -1342.5418 -1342.5418 12.937411 -4055.6262 15.063509 2.5357086 190.62845 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1783 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 | | 2.146e-06 | | |100.00 Nlocal: 1783 ave 1783 max 1783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10704 ave 10704 max 10704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116525 ave 116525 max 116525 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 233050 ave 233050 max 233050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233050 Ave neighs/atom = 130.707 Neighbor list builds = 0 Dangerous builds = 0 1783 -5846.69333783374 eV 2.53570860616884 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03