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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -59.537 0) to (59.533 59.537 4.03208) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.46174 5.46174 4.03208 Created 874 atoms create_atoms CPU = 0.000360012 secs 874 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.46174 5.46174 4.03208 Created 874 atoms create_atoms CPU = 0.000223875 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 16 32 2 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 7.55805 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 16 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.55 | 5.55 | 5.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5750.2587 0 -5750.2587 76.415743 220 0 -5771.0221 0 -5771.0221 -5332.0541 Loop time of 1.62619 on 1 procs for 220 steps with 1722 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5750.25867384 -5771.02208903 -5771.02208903 Force two-norm initial, final = 24.1155 8.89554e-06 Force max component initial, final = 5.79959 2.35202e-06 Final line search alpha, max atom move = 1 2.35202e-06 Iterations, force evaluations = 220 433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5894 | 1.5894 | 1.5894 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02272 | 0.02272 | 0.02272 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01411 | | | 0.87 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10403 ave 10403 max 10403 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: 225648 ave 225648 max 225648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225648 Ave neighs/atom = 131.038 Neighbor list builds = 0 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 : 220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.55 | 5.55 | 5.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 220 0 -5771.0221 0 -5771.0221 -5332.0541 28582.748 1220 0 -5771.2979 0 -5771.2979 -739.01302 28416.444 Loop time of 8.45076 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 = -5771.02208903 -5771.29790084 -5771.29790084 Force two-norm initial, final = 132.069 0.0019478 Force max component initial, final = 99.9453 0.00185511 Final line search alpha, max atom move = 0.187644 0.000348099 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9556 | 7.9556 | 7.9556 | 0.0 | 94.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10738 | 0.10738 | 0.10738 | 0.0 | 1.27 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3877 | | | 4.59 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10418 ave 10418 max 10418 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: 197084 ave 197084 max 197084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197084 Ave neighs/atom = 114.451 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 16 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.688 | 5.688 | 5.688 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5771.2979 0 -5771.2979 -739.01302 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: 10418 ave 10418 max 10418 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: 207872 ave 207872 max 207872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207872 Ave neighs/atom = 120.715 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) = 5.688 | 5.688 | 5.688 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 -5771.2979 -5771.2979 59.330817 119.07402 4.0222808 -739.01302 -739.01302 0.10423954 -2217.1379 -0.0054386929 2.5844132 1185.7952 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: 10418 ave 10418 max 10418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103936 ave 103936 max 103936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207872 ave 207872 max 207872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207872 Ave neighs/atom = 120.715 Neighbor list builds = 0 Dangerous builds = 0 1722 -5771.29790083957 eV 2.58441319821541 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10