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 = 6.40011 6.40011 6.40011 Created orthogonal box = (0 -91.4182 0) to (64.6379 91.4182 9.05112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.1393 8.06575 9.05112 Created 821 atoms create_atoms CPU = 0.000495911 secs 821 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 10.1393 8.06575 9.05112 Created 821 atoms create_atoms CPU = 0.0003829 secs 821 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 40 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 42 atoms, new total = 1600 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 40 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 4.713 | 4.713 | 4.713 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6501.2841 0 -6501.2841 320434.76 1 0 -6501.2841 0 -6501.2841 320434.76 Loop time of 0.083452 on 1 procs for 1 steps with 1600 atoms 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6501.2840929 -6501.2840929 -6501.2840929 Force two-norm initial, final = 36.5519 36.5519 Force max component initial, final = 4.15028 4.15028 Final line search alpha, max atom move = 5.60999e-12 2.32831e-11 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081249 | 0.081249 | 0.081249 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001151 | | | 1.38 Nlocal: 1600 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5180 ave 5180 max 5180 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: 84694 ave 84694 max 84694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84694 Ave neighs/atom = 52.9338 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.713 | 4.713 | 4.713 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -6501.2841 0 -6501.2841 320434.76 106967.65 2 0 -6501.2841 0 -6501.2841 320434.76 106967.65 Loop time of 0.0653479 on 1 procs for 1 steps with 1600 atoms 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6501.2840929 -6501.2840929 -6501.2840929 Force two-norm initial, final = 30355.6 30355.6 Force max component initial, final = 21510.4 21510.4 Final line search alpha, max atom move = 1.08241e-17 2.32831e-13 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060989 | 0.060989 | 0.060989 | 0.0 | 93.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 1.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003479 | | | 5.32 Nlocal: 1600 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5180 ave 5180 max 5180 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: 84694 ave 84694 max 84694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84694 Ave neighs/atom = 52.9338 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 4.851 | 4.851 | 4.851 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6501.2841 0 -6501.2841 320434.76 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1600 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: 1600 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5180 ave 5180 max 5180 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: 84694 ave 84694 max 84694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84694 Ave neighs/atom = 52.9338 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) = 4.851 | 4.851 | 4.851 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 -6501.2841 -6501.2841 64.637921 182.83645 9.0511194 320434.76 320434.76 320813.17 318305.82 322185.29 4.4246051 3948.3654 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1600 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: 1600 ave 1600 max 1600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5180 ave 5180 max 5180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42347 ave 42347 max 42347 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84694 ave 84694 max 84694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84694 Ave neighs/atom = 52.9338 Neighbor list builds = 0 Dangerous builds = 0 1600 -664.97992820558 eV 4.42460513820026 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00