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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -49.7011 0) to (13.5259 49.7011 8.8548) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.79683 5.52194 5.9032 Created 508 atoms create_atoms CPU = 0.000262022 secs 508 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.79683 5.52194 5.9032 Created 508 atoms create_atoms CPU = 0.000169992 secs 508 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 4 26 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 7.71575 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1000 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 4 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 5.04 | 5.04 | 5.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3498.4119 0 -3498.4119 7959.5908 62 0 -3530.0256 0 -3530.0256 -1330.8735 Loop time of 0.344762 on 1 procs for 62 steps with 1000 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3498.41192303 -3530.02265144 -3530.02558635 Force two-norm initial, final = 43.6731 0.166757 Force max component initial, final = 9.58717 0.0201616 Final line search alpha, max atom move = 1 0.0201616 Iterations, force evaluations = 62 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33511 | 0.33511 | 0.33511 | 0.0 | 97.20 Neigh | 0.0036118 | 0.0036118 | 0.0036118 | 0.0 | 1.05 Comm | 0.0035143 | 0.0035143 | 0.0035143 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002522 | | | 0.73 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5737 ave 5737 max 5737 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: 169776 ave 169776 max 169776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 169776 Ave neighs/atom = 169.776 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.04 | 5.04 | 5.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -3530.0256 0 -3530.0256 -1330.8735 11905.352 65 0 -3530.0495 0 -3530.0495 594.55417 11888.95 Loop time of 0.153409 on 1 procs for 3 steps with 1000 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3530.02558635 -3530.04949109 -3530.04949109 Force two-norm initial, final = 25.7989 2.61178 Force max component initial, final = 25.6355 2.16138 Final line search alpha, max atom move = 1.50884e-09 3.26119e-09 Iterations, force evaluations = 3 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14772 | 0.14772 | 0.14772 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004391 | | | 2.86 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5631 ave 5631 max 5631 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: 171800 ave 171800 max 171800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171800 Ave neighs/atom = 171.8 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 4 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 5.177 | 5.177 | 5.177 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3530.0495 0 -3530.0495 594.55417 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1000 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: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5672 ave 5672 max 5672 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: 171896 ave 171896 max 171896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171896 Ave neighs/atom = 171.896 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) = 5.177 | 5.177 | 5.177 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 -3530.0495 -3530.0495 13.531986 99.402168 8.838653 594.55417 594.55417 291.40219 1296.3369 195.92339 2.3697727 380.85337 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1000 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: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5672 ave 5672 max 5672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85948 ave 85948 max 85948 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171896 ave 171896 max 171896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171896 Ave neighs/atom = 171.896 Neighbor list builds = 0 Dangerous builds = 0 1000 -3530.04949109059 eV 2.36977268132846 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00