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 = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -40.2525 0) to (20.1242 40.2525 4.02485) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63478 5.63478 4.02485 Created 201 atoms create_atoms CPU = 0.000231981 secs 201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63478 5.63478 4.02485 Created 201 atoms create_atoms CPU = 8.29697e-05 secs 201 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 5 20 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 8.365 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 396 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 4.472 | 4.472 | 4.472 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1035.3902 0 -1035.3902 1720.5475 49 0 -1044.1347 0 -1044.1347 -2760.4485 Loop time of 0.130106 on 1 procs for 49 steps with 396 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 = -1035.39018338 -1044.13399666 -1044.13474226 Force two-norm initial, final = 10.6924 0.0813743 Force max component initial, final = 3.678 0.0285209 Final line search alpha, max atom move = 1 0.0285209 Iterations, force evaluations = 49 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12591 | 0.12591 | 0.12591 | 0.0 | 96.77 Neigh | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.92 Comm | 0.0019896 | 0.0019896 | 0.0019896 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001018 | | | 0.78 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3959 ave 3959 max 3959 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: 55572 ave 55572 max 55572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55572 Ave neighs/atom = 140.333 Neighbor list builds = 1 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.472 | 4.472 | 4.472 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -1044.1347 0 -1044.1347 -2760.4485 6520.6521 53 0 -1044.1652 0 -1044.1652 295.96372 6495.4012 Loop time of 0.012182 on 1 procs for 4 steps with 396 atoms 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1044.13474226 -1044.16450504 -1044.16520355 Force two-norm initial, final = 19.9843 0.0884285 Force max component initial, final = 16.5302 0.02169 Final line search alpha, max atom move = 0.000494762 1.07314e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011538 | 0.011538 | 0.011538 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004754 | | | 3.90 Nlocal: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3944 ave 3944 max 3944 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: 55544 ave 55544 max 55544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55544 Ave neighs/atom = 140.263 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 4.609 | 4.609 | 4.609 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1044.1652 0 -1044.1652 295.96372 Loop time of 9.53674e-07 on 1 procs for 0 steps with 396 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: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3944 ave 3944 max 3944 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: 55584 ave 55584 max 55584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55584 Ave neighs/atom = 140.364 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) = 4.609 | 4.609 | 4.609 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 -1044.1652 -1044.1652 20.111092 80.504957 4.0118779 295.96372 295.96372 -1.6383157 888.08778 1.4416869 2.5608414 204.96291 Loop time of 9.53674e-07 on 1 procs for 0 steps with 396 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: 396 ave 396 max 396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3944 ave 3944 max 3944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27792 ave 27792 max 27792 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55584 ave 55584 max 55584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55584 Ave neighs/atom = 140.364 Neighbor list builds = 0 Dangerous builds = 0 396 -1031.99443535896 eV 2.56084141334186 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00