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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -54.1415 0) to (44.2034 54.1415 8.96096) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.44973 5.1913 5.97397 Created 1757 atoms create_atoms CPU = 0.000687838 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.44973 5.1913 5.97397 Created 1757 atoms create_atoms CPU = 0.000545025 secs 1757 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 28 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 42 atoms, new total = 3472 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 ghost atom cutoff = 8 binsize = 4, bins = 12 28 3 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) = 7.42 | 7.42 | 7.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13778.626 0 -13778.626 18100.279 743 0 -14017.027 0 -14017.027 -66390.527 Loop time of 18.663 on 1 procs for 743 steps with 3472 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 = -13778.6255035 -14017.0136401 -14017.0265969 Force two-norm initial, final = 199.723 0.365922 Force max component initial, final = 33.0534 0.120145 Final line search alpha, max atom move = 0.657022 0.078938 Iterations, force evaluations = 743 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.197 | 18.197 | 18.197 | 0.0 | 97.50 Neigh | 0.26123 | 0.26123 | 0.26123 | 0.0 | 1.40 Comm | 0.10127 | 0.10127 | 0.10127 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1034 | | | 0.55 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11522 ave 11522 max 11522 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: 582484 ave 582484 max 582484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582484 Ave neighs/atom = 167.766 Neighbor list builds = 17 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 : 743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.421 | 7.421 | 7.421 Mbytes Step Temp E_pair E_mol TotEng Press Volume 743 0 -14017.027 0 -14017.027 -66390.527 42891.388 793 0 -14081.086 0 -14081.086 -23896.434 41664.341 Loop time of 0.701517 on 1 procs for 50 steps with 3472 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14017.0265969 -14081.0806647 -14081.0857135 Force two-norm initial, final = 2592.77 8.05057 Force max component initial, final = 2592.02 2.59692 Final line search alpha, max atom move = 8.42277e-05 0.000218733 Iterations, force evaluations = 50 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64617 | 0.64617 | 0.64617 | 0.0 | 92.11 Neigh | 0.034229 | 0.034229 | 0.034229 | 0.0 | 4.88 Comm | 0.00387 | 0.00387 | 0.00387 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01724 | | | 2.46 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11605 ave 11605 max 11605 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: 590644 ave 590644 max 590644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590644 Ave neighs/atom = 170.116 Neighbor list builds = 2 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 = 11 28 3 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) = 7.557 | 7.557 | 7.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14081.086 0 -14081.086 -23896.434 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11576 ave 11576 max 11576 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: 590686 ave 590686 max 590686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590686 Ave neighs/atom = 170.128 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) = 7.557 | 7.557 | 7.557 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 -14081.086 -14081.086 42.047748 108.283 9.1508511 -23896.434 -23896.434 80.834861 -71668.159 -101.97921 2.1884097 6393.6746 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3472 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 | | 2.146e-06 | | |100.00 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11576 ave 11576 max 11576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 295343 ave 295343 max 295343 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590686 ave 590686 max 590686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590686 Ave neighs/atom = 170.128 Neighbor list builds = 0 Dangerous builds = 0 3472 -14081.0857135325 eV 2.18840970562174 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19