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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -36.5877 0) to (3.6584 36.5877 3.6584) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6584 3.6584 3.6584 Created 42 atoms create_atoms CPU = 0.000106096 secs 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6584 3.6584 3.6584 Created 42 atoms create_atoms CPU = 1.50204e-05 secs 42 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 18 1 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 84 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.444 | 4.444 | 4.444 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -281.54923 0 -281.54923 269276.56 29 0 -326.50667 0 -326.50667 35762.129 Loop time of 0.025779 on 1 procs for 29 steps with 84 atoms 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -281.549232542 -326.506339017 -326.506665065 Force two-norm initial, final = 39.4428 0.0647277 Force max component initial, final = 10.6669 0.0122336 Final line search alpha, max atom move = 1 0.0122336 Iterations, force evaluations = 29 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024592 | 0.024592 | 0.024592 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 3.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002451 | | | 0.95 Nlocal: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 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: 18240 ave 18240 max 18240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18240 Ave neighs/atom = 217.143 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.444 | 4.444 | 4.444 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -326.50667 0 -326.50667 35762.129 979.37287 54 0 -327.22686 0 -327.22686 -8879.532 1027.968 Loop time of 0.015394 on 1 procs for 25 steps with 84 atoms 129.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -326.506665065 -327.226544814 -327.226857514 Force two-norm initial, final = 40.791 0.292946 Force max component initial, final = 28.8436 0.068186 Final line search alpha, max atom move = 0.0018252 0.000124453 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013426 | 0.013426 | 0.013426 | 0.0 | 87.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001445 | | | 9.39 Nlocal: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 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: 18048 ave 18048 max 18048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18048 Ave neighs/atom = 214.857 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 1 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.582 | 4.582 | 4.582 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -327.22686 0 -327.22686 -8879.532 Loop time of 9.53674e-07 on 1 procs for 0 steps with 84 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: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 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: 17504 ave 17504 max 17504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17504 Ave neighs/atom = 208.381 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) = 4.582 | 4.582 | 4.582 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 -327.22686 -327.22686 3.7480668 73.175378 3.7480668 -8879.532 -8879.532 -108.87833 -26420.839 -108.87833 2.4557481 0.34815173 Loop time of 9.53674e-07 on 1 procs for 0 steps with 84 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: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8752 ave 8752 max 8752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17504 ave 17504 max 17504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17504 Ave neighs/atom = 208.381 Neighbor list builds = 0 Dangerous builds = 0 84 -327.226857514419 eV 2.45574812532759 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00