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 = 3.1707 3.1707 3.1707 Created orthogonal box = (0 -46.9252 0) to (38.3117 46.9252 7.7666) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.72336 4.49938 5.17773 Created 878 atoms create_atoms CPU = 0.000431061 secs 878 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.72336 4.49938 5.17773 Created 878 atoms create_atoms CPU = 0.000283957 secs 878 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 12 29 3 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1744 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 12 29 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.062 | 5.062 | 5.062 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18787.995 0 -18787.995 756.89287 33 0 -18839.001 0 -18839.001 722.28967 Loop time of 17.3139 on 1 procs for 33 steps with 1744 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 = -18787.9954672 -18838.9851962 -18839.0008366 Force two-norm initial, final = 46.7789 0.36068 Force max component initial, final = 8.75876 0.0440056 Final line search alpha, max atom move = 0.94604 0.041631 Iterations, force evaluations = 33 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.31 | 17.31 | 17.31 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020163 | 0.0020163 | 0.0020163 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002177 | | | 0.01 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5367 ave 5367 max 5367 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: 112352 ave 112352 max 112352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112352 Ave neighs/atom = 64.422 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.062 | 5.062 | 5.062 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -18839.001 0 -18839.001 722.28967 27925.358 34 0 -18839.001 0 -18839.001 1002.7881 27922.413 Loop time of 0.912628 on 1 procs for 1 steps with 1744 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18839.0008366 -18839.0008366 -18839.0011677 Force two-norm initial, final = 8.0066 2.01755 Force max component initial, final = 7.53009 1.86923 Final line search alpha, max atom move = 0.000132801 0.000248235 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9122 | 0.9122 | 0.9122 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003393 | | | 0.04 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362 ave 5362 max 5362 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: 111852 ave 111852 max 111852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111852 Ave neighs/atom = 64.1353 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 12 29 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.2 | 5.2 | 5.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18839.001 0 -18839.001 1002.7881 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1744 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: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362 ave 5362 max 5362 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: 111860 ave 111860 max 111860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111860 Ave neighs/atom = 64.1399 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) = 5.2 | 5.2 | 5.2 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 -18839.001 -18839.001 38.308734 93.85048 7.7663801 1002.7881 1002.7881 -38.357044 2939.4686 107.25274 2.2879171 1229.6241 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1744 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 | | 1.907e-06 | | |100.00 Nlocal: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362 ave 5362 max 5362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55930 ave 55930 max 55930 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111860 ave 111860 max 111860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111860 Ave neighs/atom = 64.1399 Neighbor list builds = 0 Dangerous builds = 0 1744 -5367.96033228984 eV 2.28791712531059 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19