LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.86934 3.86934 3.86934 Created orthogonal box = (0 -52.6325 0) to (52.6287 52.6325 3.86934) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.40511 5.40511 3.86934 Created 742 atoms create_atoms CPU = 0.000344992 secs 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.40511 5.40511 3.86934 Created 742 atoms create_atoms CPU = 0.000209093 secs 742 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 13 26 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 8.19533 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1460 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 13 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 5.518 | 5.518 | 5.518 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4611.0642 0 -4611.0642 3178.3449 303 0 -4662.7028 0 -4662.7028 -12669.081 Loop time of 3.11929 on 1 procs for 303 steps with 1460 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 = -4611.06422701 -4662.70281135 -4662.70281135 Force two-norm initial, final = 72.2409 4.97384e-06 Force max component initial, final = 19.3146 9.36401e-07 Final line search alpha, max atom move = 1 9.36401e-07 Iterations, force evaluations = 303 591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0538 | 3.0538 | 3.0538 | 0.0 | 97.90 Neigh | 0.015675 | 0.015675 | 0.015675 | 0.0 | 0.50 Comm | 0.031634 | 0.031634 | 0.031634 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01822 | | | 0.58 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9834 ave 9834 max 9834 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: 216340 ave 216340 max 216340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216340 Ave neighs/atom = 148.178 Neighbor list builds = 3 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 : 303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.522 | 5.522 | 5.522 Mbytes Step Temp E_pair E_mol TotEng Press Volume 303 0 -4662.7028 0 -4662.7028 -12669.081 21435.979 1303 0 -4663.2234 0 -4663.2234 -2604.4311 21285.787 Loop time of 11.2018 on 1 procs for 1000 steps with 1460 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4662.70281135 -4663.22343549 -4663.22343576 Force two-norm initial, final = 208.788 0.0600749 Force max component initial, final = 149.184 0.0429735 Final line search alpha, max atom move = 0.0142801 0.000613666 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.747 | 10.747 | 10.747 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10356 | 0.10356 | 0.10356 | 0.0 | 0.92 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3513 | | | 3.14 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10057 ave 10057 max 10057 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: 216776 ave 216776 max 216776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216776 Ave neighs/atom = 148.477 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 13 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 5.66 | 5.66 | 5.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4663.2234 0 -4663.2234 -2604.4311 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10095 ave 10095 max 10095 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: 226972 ave 226972 max 226972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226972 Ave neighs/atom = 155.46 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.66 | 5.66 | 5.66 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 -4663.2234 -4663.2234 52.464613 105.26509 3.8542413 -2604.4311 -2604.4311 0.65029148 -7817.1655 3.2219848 2.4775438 552.54103 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10095 ave 10095 max 10095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113486 ave 113486 max 113486 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226972 ave 226972 max 226972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226972 Ave neighs/atom = 155.46 Neighbor list builds = 0 Dangerous builds = 0 1460 -4663.2234357645 eV 2.47754376269747 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14