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 -44.4698 0) to (54.4597 44.4698 9.01423) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.22216 5.48213 6.00949 Created 1758 atoms create_atoms CPU = 0.000692844 secs 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.22216 5.48213 6.00949 Created 1758 atoms create_atoms CPU = 0.000602961 secs 1758 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 = 20 32 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 24 atoms, new total = 3492 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 = 20 32 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) = 5.239 | 5.239 | 5.239 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14638.06 0 -14638.06 13334.204 91 0 -14828.086 0 -14828.086 -8597.6775 Loop time of 0.626475 on 1 procs for 91 steps with 3492 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14638.060045 -14828.0713796 -14828.0860439 Force two-norm initial, final = 98.3787 0.410619 Force max component initial, final = 9.63324 0.0405887 Final line search alpha, max atom move = 1 0.0405887 Iterations, force evaluations = 91 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59107 | 0.59107 | 0.59107 | 0.0 | 94.35 Neigh | 0.016847 | 0.016847 | 0.016847 | 0.0 | 2.69 Comm | 0.0075727 | 0.0075727 | 0.0075727 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01098 | | | 1.75 Nlocal: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7293 ave 7293 max 7293 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: 194136 ave 194136 max 194136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194136 Ave neighs/atom = 55.5945 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 : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.24 | 5.24 | 5.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91 0 -14828.086 0 -14828.086 -8597.6775 43661.568 96 0 -14828.611 0 -14828.611 -2504.4101 43474.782 Loop time of 0.0315051 on 1 procs for 5 steps with 3492 atoms 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14828.0860439 -14828.6092408 -14828.6107849 Force two-norm initial, final = 281.533 0.551304 Force max component initial, final = 256.759 0.0663362 Final line search alpha, max atom move = 6.13408e-05 4.06912e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029335 | 0.029335 | 0.029335 | 0.0 | 93.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001828 | | | 5.80 Nlocal: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7293 ave 7293 max 7293 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: 194328 ave 194328 max 194328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194328 Ave neighs/atom = 55.6495 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 = 19 32 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) = 5.377 | 5.377 | 5.377 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14828.611 0 -14828.611 -2504.4101 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3492 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 | | 1.192e-06 | | |100.00 Nlocal: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7293 ave 7293 max 7293 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: 194808 ave 194808 max 194808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194808 Ave neighs/atom = 55.7869 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) = 5.377 | 5.377 | 5.377 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 -14828.611 -14828.611 54.245833 88.939659 9.0110537 -2504.4101 -2504.4101 -0.33951714 -7511.8499 -1.0410178 2.3295449 1482.5554 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3492 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: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7293 ave 7293 max 7293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97404 ave 97404 max 97404 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194808 ave 194808 max 194808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194808 Ave neighs/atom = 55.7869 Neighbor list builds = 0 Dangerous builds = 0 3492 -14828.6107848957 eV 2.32954485609704 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00