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 = 4.21072 4.21072 4.21072 Created orthogonal box = (0 -62.1747 0) to (62.1705 62.1747 4.21072) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70372 5.70372 4.21072 Created 874 atoms create_atoms CPU = 0.000351906 secs 874 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70372 5.70372 4.21072 Created 874 atoms create_atoms CPU = 0.000244141 secs 874 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 14 28 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1722 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 14 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.96 | 5.96 | 5.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6398.4063 0 -6398.4063 -125.58662 248 0 -6410.3266 0 -6410.3266 -2458.5438 Loop time of 3.03402 on 1 procs for 248 steps with 1722 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 = -6398.40634613 -6410.32659711 -6410.32659711 Force two-norm initial, final = 17.4915 4.10196e-05 Force max component initial, final = 3.99947 8.49806e-06 Final line search alpha, max atom move = 1 8.49806e-06 Iterations, force evaluations = 248 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9705 | 2.9705 | 2.9705 | 0.0 | 97.91 Neigh | 0.014842 | 0.014842 | 0.014842 | 0.0 | 0.49 Comm | 0.030946 | 0.030946 | 0.030946 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0177 | | | 0.58 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11158 ave 11158 max 11158 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: 294844 ave 294844 max 294844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294844 Ave neighs/atom = 171.222 Neighbor list builds = 2 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 : 248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.969 | 5.969 | 5.969 Mbytes Step Temp E_pair E_mol TotEng Press Volume 248 0 -6410.3266 0 -6410.3266 -2458.5438 32552.515 1248 0 -6410.4577 0 -6410.4577 -318.22965 32373.145 Loop time of 13.7835 on 1 procs for 1000 steps with 1722 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 = -6410.32659711 -6410.45774838 -6410.45774848 Force two-norm initial, final = 66.7258 0.0358507 Force max component initial, final = 48.9782 0.0274587 Final line search alpha, max atom move = 0.0705772 0.00193796 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.215 | 13.215 | 13.215 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13066 | 0.13066 | 0.13066 | 0.0 | 0.95 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.438 | | | 3.18 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12190 ave 12190 max 12190 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: 295596 ave 295596 max 295596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295596 Ave neighs/atom = 171.659 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 14 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.108 | 6.108 | 6.108 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6410.4577 0 -6410.4577 -318.22965 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12208 ave 12208 max 12208 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: 296604 ave 296604 max 296604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296604 Ave neighs/atom = 172.244 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) = 6.108 | 6.108 | 6.108 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 -6410.4577 -6410.4577 61.966321 124.34945 4.2013157 -318.22965 -318.22965 1.3544917 -956.44454 0.40109214 2.7300097 1238.5295 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1722 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12208 ave 12208 max 12208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148302 ave 148302 max 148302 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296604 ave 296604 max 296604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296604 Ave neighs/atom = 172.244 Neighbor list builds = 0 Dangerous builds = 0 1722 -6245.06106051851 eV 2.73000974276985 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16