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 = 3.68004 3.68004 3.68004 Created orthogonal box = (0 -57.9571 0) to (35.4891 57.9571 9.01423) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72404 5.60839 6.00949 Created 1492 atoms create_atoms CPU = 0.000430822 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72404 5.60839 6.00949 Created 1492 atoms create_atoms CPU = 0.000329971 secs 1492 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 13 41 4 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 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2952 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 13 41 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 5.185 | 5.185 | 5.185 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12477.034 0 -12477.034 575.59309 126 0 -12543.846 0 -12543.846 -16001.374 Loop time of 0.730704 on 1 procs for 126 steps with 2952 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 = -12477.0340303 -12543.8339823 -12543.8462426 Force two-norm initial, final = 47.4141 0.407358 Force max component initial, final = 7.77194 0.102221 Final line search alpha, max atom move = 1 0.102221 Iterations, force evaluations = 126 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68001 | 0.68001 | 0.68001 | 0.0 | 93.06 Neigh | 0.027912 | 0.027912 | 0.027912 | 0.0 | 3.82 Comm | 0.0096555 | 0.0096555 | 0.0096555 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01313 | | | 1.80 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6714 ave 6714 max 6714 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: 163750 ave 163750 max 163750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163750 Ave neighs/atom = 55.4709 Neighbor list builds = 4 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 : 126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.186 | 5.186 | 5.186 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126 0 -12543.846 0 -12543.846 -16001.374 37081.713 131 0 -12544.685 0 -12544.685 -6729.4478 36839.073 Loop time of 0.027617 on 1 procs for 5 steps with 2952 atoms 108.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12543.8462426 -12544.6839827 -12544.6853437 Force two-norm initial, final = 353.961 0.501011 Force max component initial, final = 280.184 0.0899211 Final line search alpha, max atom move = 0.000117725 1.05859e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025669 | 0.025669 | 0.025669 | 0.0 | 92.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001634 | | | 5.92 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6707 ave 6707 max 6707 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: 163778 ave 163778 max 163778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163778 Ave neighs/atom = 55.4804 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 13 41 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 5.324 | 5.324 | 5.324 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12544.685 0 -12544.685 -6729.4478 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6715 ave 6715 max 6715 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: 164236 ave 164236 max 164236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164236 Ave neighs/atom = 55.6355 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) = 5.324 | 5.324 | 5.324 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 -12544.685 -12544.685 35.401205 115.91416 8.9774738 -6729.4478 -6729.4478 -0.79503631 -20188.374 0.82573105 2.3501388 1152.1779 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6715 ave 6715 max 6715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82118 ave 82118 max 82118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164236 ave 164236 max 164236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164236 Ave neighs/atom = 55.6355 Neighbor list builds = 0 Dangerous builds = 0 2952 -12544.6853436937 eV 2.35013875623652 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00