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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -66.8746 0) to (66.8706 66.8746 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.36917 5.36917 4.0398 Created 1097 atoms create_atoms CPU = 0.000301838 secs 1097 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.36917 5.36917 4.0398 Created 1097 atoms create_atoms CPU = 0.000189781 secs 1097 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 12 23 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 2167 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 12 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 12.39 | 12.39 | 12.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6176.6036 0 -6176.6036 271.28593 402 0 -6222.4218 0 -6222.4218 -5669.3595 Loop time of 12.8905 on 1 procs for 402 steps with 2167 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 = -6176.60364814 -6222.42182431 -6222.42182431 Force two-norm initial, final = 27.9611 4.7307e-06 Force max component initial, final = 5.95645 1.06618e-06 Final line search alpha, max atom move = 1 1.06618e-06 Iterations, force evaluations = 402 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.768 | 12.768 | 12.768 | 0.0 | 99.05 Neigh | 0.014479 | 0.014479 | 0.014479 | 0.0 | 0.11 Comm | 0.077643 | 0.077643 | 0.077643 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03043 | | | 0.24 Nlocal: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21885 ave 21885 max 21885 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: 880018 ave 880018 max 880018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 880018 Ave neighs/atom = 406.1 Neighbor list builds = 1 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 : 402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.39 | 12.39 | 12.39 Mbytes Step Temp E_pair E_mol TotEng Press Volume 402 0 -6222.4218 0 -6222.4218 -5669.3595 36131.492 1402 0 -6222.7349 0 -6222.7349 -1499.619 35928.487 Loop time of 33.3602 on 1 procs for 1000 steps with 2167 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 = -6222.42182431 -6222.73493716 -6222.73494813 Force two-norm initial, final = 150.92 0.469836 Force max component initial, final = 119.532 0.46744 Final line search alpha, max atom move = 0.0725746 0.0339243 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.618 | 32.618 | 32.618 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19342 | 0.19342 | 0.19342 | 0.0 | 0.58 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5491 | | | 1.65 Nlocal: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21934 ave 21934 max 21934 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: 843458 ave 843458 max 843458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 843458 Ave neighs/atom = 389.228 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 12 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 11.52 | 11.52 | 11.52 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6222.7349 0 -6222.7349 -1499.619 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2167 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: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21948 ave 21948 max 21948 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: 870624 ave 870624 max 870624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 870624 Ave neighs/atom = 401.765 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.52 | 11.52 | 11.52 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 -6222.7349 -6222.7349 66.544229 133.74921 4.0368008 -1499.619 -1499.619 20.743051 -4518.6012 -0.99898078 2.5240074 1009.4729 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2167 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: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21948 ave 21948 max 21948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 435312 ave 435312 max 435312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 870624 ave 870624 max 870624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 870624 Ave neighs/atom = 401.765 Neighbor list builds = 0 Dangerous builds = 0 2167 -6222.73494813437 eV 2.52400736585613 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:46