LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -72.9041 0) to (51.5481 72.9041 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.00036 6.75 5.72756 Created 1300 atoms create_atoms CPU = 0.000666142 secs 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.00036 6.75 5.72756 Created 1300 atoms create_atoms CPU = 0.000581026 secs 1300 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 12 34 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 8.72488 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2574 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 12 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 6.537 | 6.537 | 6.537 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8613.6695 0 -8613.6695 -176.08526 47 0 -8633.3884 0 -8633.3884 -1920.9667 Loop time of 0.938935 on 1 procs for 47 steps with 2574 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8613.66954182 -8633.38008002 -8633.38838625 Force two-norm initial, final = 15.2508 0.214747 Force max component initial, final = 3.66204 0.0276498 Final line search alpha, max atom move = 1 0.0276498 Iterations, force evaluations = 47 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92651 | 0.92651 | 0.92651 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074229 | 0.0074229 | 0.0074229 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005002 | | | 0.53 Nlocal: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12826 ave 12826 max 12826 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: 448504 ave 448504 max 448504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448504 Ave neighs/atom = 174.244 Neighbor list builds = 0 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.537 | 6.537 | 6.537 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -8633.3884 0 -8633.3884 -1920.9667 43049.113 49 0 -8633.4457 0 -8633.4457 -184.32595 42953.967 Loop time of 0.0307381 on 1 procs for 2 steps with 2574 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8633.38838625 -8633.44193606 -8633.44574434 Force two-norm initial, final = 72.4589 6.48286 Force max component initial, final = 59.6547 6.35298 Final line search alpha, max atom move = 5.97159e-05 0.000379374 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029825 | 0.029825 | 0.029825 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006733 | | | 2.19 Nlocal: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12802 ave 12802 max 12802 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: 447468 ave 447468 max 447468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447468 Ave neighs/atom = 173.841 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 12 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 6.674 | 6.674 | 6.674 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8633.4457 0 -8633.4457 -184.32595 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2574 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: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12802 ave 12802 max 12802 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: 447548 ave 447548 max 447548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447548 Ave neighs/atom = 173.873 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.674 | 6.674 | 6.674 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 -8633.4457 -8633.4457 51.474014 145.8081 5.7231298 -184.32595 -184.32595 -47.394696 -742.36497 236.78182 2.6510299 1238.9664 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2574 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: 2574 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12802 ave 12802 max 12802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223774 ave 223774 max 223774 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447548 ave 447548 max 447548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447548 Ave neighs/atom = 173.873 Neighbor list builds = 0 Dangerous builds = 0 2574 -8617.7973311727 eV 2.65102989808231 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01