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 -49.3161 0) to (49.312 49.3161 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6262 5.6262 4.0398 Created 597 atoms create_atoms CPU = 0.000221014 secs 597 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6262 5.6262 4.0398 Created 597 atoms create_atoms CPU = 0.000137091 secs 597 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 = 9 17 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 22 atoms, new total = 1172 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 = 9 17 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) = 6.669 | 6.669 | 6.669 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3322.4732 0 -3322.4732 440.1121 344 0 -3364.3925 0 -3364.3925 -9651.8126 Loop time of 5.89897 on 1 procs for 344 steps with 1172 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 = -3322.47316633 -3364.39249645 -3364.39249645 Force two-norm initial, final = 21.2044 1.18332e-06 Force max component initial, final = 4.24447 1.68678e-07 Final line search alpha, max atom move = 1 1.68678e-07 Iterations, force evaluations = 344 669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8276 | 5.8276 | 5.8276 | 0.0 | 98.79 Neigh | 0.015703 | 0.015703 | 0.015703 | 0.0 | 0.27 Comm | 0.041004 | 0.041004 | 0.041004 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01471 | | | 0.25 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13829 ave 13829 max 13829 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: 458490 ave 458490 max 458490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458490 Ave neighs/atom = 391.203 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 : 344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.67 | 6.67 | 6.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 344 0 -3364.3925 0 -3364.3925 -9651.8126 19648.569 1344 0 -3364.6888 0 -3364.6888 -4079.1539 19499.473 Loop time of 18.2389 on 1 procs for 1000 steps with 1172 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 = -3364.39249645 -3364.68877315 -3364.68877315 Force two-norm initial, final = 106.726 0.00165056 Force max component initial, final = 78.6591 0.00073777 Final line search alpha, max atom move = 0.862845 0.000636581 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.783 | 17.783 | 17.783 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12141 | 0.12141 | 0.12141 | 0.0 | 0.67 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3341 | | | 1.83 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13815 ave 13815 max 13815 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: 458072 ave 458072 max 458072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458072 Ave neighs/atom = 390.846 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 = 9 17 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) = 6.426 | 6.426 | 6.426 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3364.6888 0 -3364.6888 -4079.1539 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1172 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 | | 1.192e-06 | | |100.00 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13815 ave 13815 max 13815 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: 470616 ave 470616 max 470616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470616 Ave neighs/atom = 401.549 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) = 6.426 | 6.426 | 6.426 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 -3364.6888 -3364.6888 49.253064 98.632129 4.0139432 -4079.1539 -4079.1539 -0.060546438 -12237.461 0.059406919 2.5418668 480.88921 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13815 ave 13815 max 13815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235308 ave 235308 max 235308 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470616 ave 470616 max 470616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470616 Ave neighs/atom = 401.549 Neighbor list builds = 0 Dangerous builds = 0 1172 -3364.68877315189 eV 2.54186683360223 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:24