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 = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -34.6671 0) to (42.4548 34.6671 7.02717) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.07101 4.27367 4.68478 Created 880 atoms create_atoms CPU = 0.000311852 secs 880 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.07101 4.27367 4.68478 Created 880 atoms create_atoms CPU = 0.00020504 secs 880 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 9 14 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1740 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 9 14 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 7.181 | 7.181 | 7.181 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6867.5986 0 -6867.5986 32987.746 120 0 -7135.3962 0 -7135.3962 -3477.9505 Loop time of 2.91989 on 1 procs for 120 steps with 1740 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 = -6867.59862774 -7135.38939536 -7135.39623712 Force two-norm initial, final = 194.363 0.358524 Force max component initial, final = 23.7646 0.0441739 Final line search alpha, max atom move = 1 0.0441739 Iterations, force evaluations = 120 229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8506 | 2.8506 | 2.8506 | 0.0 | 97.63 Neigh | 0.040958 | 0.040958 | 0.040958 | 0.0 | 1.40 Comm | 0.018394 | 0.018394 | 0.018394 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009927 | | | 0.34 Nlocal: 1740 ave 1740 max 1740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11404 ave 11404 max 11404 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: 667116 ave 667116 max 667116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667116 Ave neighs/atom = 383.4 Neighbor list builds = 3 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 : 120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.186 | 7.186 | 7.186 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120 0 -7135.3962 0 -7135.3962 -3477.9505 20684.956 122 0 -7135.4535 0 -7135.4535 -317.01139 20646.026 Loop time of 0.0557292 on 1 procs for 2 steps with 1740 atoms 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7135.39623712 -7135.4468268 -7135.45350287 Force two-norm initial, final = 73.4013 5.85142 Force max component initial, final = 69.8406 5.83868 Final line search alpha, max atom move = 4.17906e-05 0.000244002 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054683 | 0.054683 | 0.054683 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007648 | | | 1.37 Nlocal: 1740 ave 1740 max 1740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11132 ave 11132 max 11132 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: 666844 ave 666844 max 666844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 666844 Ave neighs/atom = 383.244 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 9 14 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 7.322 | 7.322 | 7.322 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7135.4535 0 -7135.4535 -317.01139 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1740 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: 1740 ave 1740 max 1740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11132 ave 11132 max 11132 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: 669396 ave 669396 max 669396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669396 Ave neighs/atom = 384.71 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.322 | 7.322 | 7.322 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 -7135.4535 -7135.4535 42.440982 69.334153 7.0162303 -317.01139 -317.01139 452.94681 -1400.3438 -3.6372231 2.3150834 1861.0365 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1740 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: 1740 ave 1740 max 1740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11132 ave 11132 max 11132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 334698 ave 334698 max 334698 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669396 ave 669396 max 669396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669396 Ave neighs/atom = 384.71 Neighbor list builds = 0 Dangerous builds = 0 1740 -7135.45350287031 eV 2.31508340233585 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03