LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.54837 3.54837 3.54837 Created orthogonal box = (0 -63.8743 0) to (45.1634 63.8743 5.01816) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.13331 5.91396 5.01816 Created 1300 atoms create_atoms CPU = 0.0012548 secs 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.13331 5.91396 5.01816 Created 1300 atoms create_atoms CPU = 0.00110888 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 ghost atom cutoff = 8 binsize = 4, bins = 12 32 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 2560 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 10.82 | 10.82 | 10.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10291.036 0 -10291.036 -2564.1054 124 0 -10335.256 0 -10335.256 -8626.4828 Loop time of 2.54821 on 1 procs for 124 steps with 2560 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 = -10291.0361162 -10335.2469449 -10335.2564114 Force two-norm initial, final = 25.6405 0.367883 Force max component initial, final = 6.22375 0.0655649 Final line search alpha, max atom move = 1 0.0655649 Iterations, force evaluations = 124 235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5021 | 2.5021 | 2.5021 | 0.0 | 98.19 Neigh | 0.013251 | 0.013251 | 0.013251 | 0.0 | 0.52 Comm | 0.020771 | 0.020771 | 0.020771 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01213 | | | 0.48 Nlocal: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13938 ave 13938 max 13938 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: 502744 ave 502744 max 502744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 502744 Ave neighs/atom = 196.384 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.82 | 10.82 | 10.82 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124 0 -10335.256 0 -10335.256 -8626.4828 28952.584 130 0 -10335.952 0 -10335.952 -3451.4599 28895.312 Loop time of 0.110197 on 1 procs for 6 steps with 2560 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 = -10335.2564114 -10335.9515772 -10335.9516276 Force two-norm initial, final = 264.64 0.646105 Force max component initial, final = 256.204 0.0937148 Final line search alpha, max atom move = 0.000396747 3.71811e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10677 | 0.10677 | 0.10677 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002633 | | | 2.39 Nlocal: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14023 ave 14023 max 14023 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: 498452 ave 498452 max 498452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498452 Ave neighs/atom = 194.708 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 ghost atom cutoff = 8 binsize = 4, bins = 12 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 10.33 | 10.33 | 10.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10335.952 0 -10335.952 -3451.4599 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2560 atoms 209.7% 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: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14005 ave 14005 max 14005 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: 498842 ave 498842 max 498842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498842 Ave neighs/atom = 194.86 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) = 10.33 | 10.33 | 10.33 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 -10335.952 -10335.952 45.284166 127.74856 4.9948791 -3451.4599 -3451.4599 5.2101541 -10362.199 2.6090657 2.2914713 1681.7362 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2560 atoms 167.8% 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: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14005 ave 14005 max 14005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249421 ave 249421 max 249421 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 498842 ave 498842 max 498842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498842 Ave neighs/atom = 194.86 Neighbor list builds = 0 Dangerous builds = 0 2560 -10335.9516276166 eV 2.29147125907572 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02