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 -128.328 0) to (74.0866 128.328 11.0853) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.95193 10.2147 11.0853 Created 1610 atoms create_atoms CPU = 0.000656128 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 9.95193 10.2147 11.0853 Created 1610 atoms create_atoms CPU = 0.00060606 secs 1610 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 = 16 56 3 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 36 atoms, new total = 3184 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 = 16 56 3 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) = 5.434 | 5.434 | 5.434 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12942.062 0 -12942.062 324729.62 1 0 -12942.062 0 -12942.062 324729.62 Loop time of 0.165078 on 1 procs for 1 steps with 3184 atoms 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12942.0617644 -12942.0617644 -12942.0617644 Force two-norm initial, final = 50.185 50.185 Force max component initial, final = 7.43882 7.43882 Final line search alpha, max atom move = 3.12994e-12 2.32831e-11 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16114 | 0.16114 | 0.16114 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020833 | 0.0020833 | 0.0020833 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001853 | | | 1.12 Nlocal: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9572 ave 9572 max 9572 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: 170068 ave 170068 max 170068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170068 Ave neighs/atom = 53.4133 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) = 5.434 | 5.434 | 5.434 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -12942.062 0 -12942.062 324729.62 210784.95 2 0 -12942.062 0 -12942.062 324729.62 210784.95 Loop time of 0.174999 on 1 procs for 1 steps with 3184 atoms 102.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -12942.0617644 -12942.0617644 -12942.0617644 Force two-norm initial, final = 60679.5 60679.5 Force max component initial, final = 42953.7 42953.7 Final line search alpha, max atom move = 2.71025e-18 1.16415e-13 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16457 | 0.16457 | 0.16457 | 0.0 | 94.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019584 | 0.0019584 | 0.0019584 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008471 | | | 4.84 Nlocal: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9572 ave 9572 max 9572 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: 170068 ave 170068 max 170068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170068 Ave neighs/atom = 53.4133 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 = 16 56 3 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) = 5.572 | 5.572 | 5.572 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12942.062 0 -12942.062 324729.62 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3184 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 | | 2.146e-06 | | |100.00 Nlocal: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9572 ave 9572 max 9572 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: 170068 ave 170068 max 170068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170068 Ave neighs/atom = 53.4133 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) = 5.572 | 5.572 | 5.572 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 -12942.062 -12942.062 74.086605 256.65633 11.085312 324729.62 324729.62 325778.87 321919.03 326490.96 3.4527664 4477.4139 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3184 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 | | 1.907e-06 | | |100.00 Nlocal: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9572 ave 9572 max 9572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85034 ave 85034 max 85034 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170068 ave 170068 max 170068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170068 Ave neighs/atom = 53.4133 Neighbor list builds = 0 Dangerous builds = 0 3184 -1327.81647668949 eV 3.4527664220325 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00