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 = 4.12887 4.12887 4.12887 Created orthogonal box = (0 -67.7227 0) to (67.7185 67.7227 4.12887) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.79006 5.79006 4.12887 Created 1078 atoms create_atoms CPU = 0.000411034 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.79006 5.79006 4.12887 Created 1078 atoms create_atoms CPU = 0.000309944 secs 1078 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 15 30 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2128 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 15 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 9.942 | 9.942 | 9.942 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7854.7089 0 -7854.7089 -5338.6751 292 0 -7889.896 0 -7889.896 -9671.0864 Loop time of 7.85829 on 1 procs for 292 steps with 2128 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 = -7854.70887167 -7889.89595229 -7889.89595229 Force two-norm initial, final = 28.1353 3.54205e-05 Force max component initial, final = 7.04379 3.94796e-06 Final line search alpha, max atom move = 1 3.94796e-06 Iterations, force evaluations = 292 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7502 | 7.7502 | 7.7502 | 0.0 | 98.62 Neigh | 0.035659 | 0.035659 | 0.035659 | 0.0 | 0.45 Comm | 0.047287 | 0.047287 | 0.047287 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02512 | | | 0.32 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14742 ave 14742 max 14742 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: 382016 ave 382016 max 382016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 382016 Ave neighs/atom = 179.519 Neighbor list builds = 4 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 : 292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.948 | 9.948 | 9.948 Mbytes Step Temp E_pair E_mol TotEng Press Volume 292 0 -7889.896 0 -7889.896 -9671.0864 37870.657 1292 0 -7890.7159 0 -7890.7159 -1701.154 37571.148 Loop time of 29.4919 on 1 procs for 1000 steps with 2128 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 = -7889.89595229 -7890.71592862 -7890.71592875 Force two-norm initial, final = 289.086 0.0519137 Force max component initial, final = 214.727 0.0321516 Final line search alpha, max atom move = 0.0680685 0.00218852 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.825 | 28.825 | 28.825 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15313 | 0.15313 | 0.15313 | 0.0 | 0.52 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5139 | | | 1.74 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14756 ave 14756 max 14756 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: 378312 ave 378312 max 378312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378312 Ave neighs/atom = 177.778 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 15 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 9.461 | 9.461 | 9.461 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7890.7159 0 -7890.7159 -1701.154 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 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: 383668 ave 383668 max 383668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383668 Ave neighs/atom = 180.295 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) = 9.461 | 9.461 | 9.461 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 -7890.7159 -7890.7159 67.41225 135.44531 4.1148278 -1701.154 -1701.154 -0.98374621 -5101.1118 -1.366405 2.6146066 618.51654 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191834 ave 191834 max 191834 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383668 ave 383668 max 383668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383668 Ave neighs/atom = 180.295 Neighbor list builds = 0 Dangerous builds = 0 2128 -7890.71592874624 eV 2.61460656437635 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:37