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 = 2.86 2.86 2.86 Created orthogonal box = (0 -32.3601 0) to (14.0111 32.3601 4.95366) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.67036 4.04465 4.95366 Created 204 atoms create_atoms CPU = 0.000243902 secs 204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.67036 4.04465 4.95366 Created 204 atoms create_atoms CPU = 9.29832e-05 secs 204 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 6 24 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 384 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 6 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.44 | 4.44 | 4.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -586.22435 0 -586.22435 377.58914 7 0 -587.33032 0 -587.33032 284.73981 Loop time of 0.00409508 on 1 procs for 7 steps with 384 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -586.224350259 -587.329971209 -587.330319603 Force two-norm initial, final = 3.10912 0.0400854 Force max component initial, final = 0.4429 0.00427137 Final line search alpha, max atom move = 1 0.00427137 Iterations, force evaluations = 7 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0037646 | 0.0037646 | 0.0037646 | 0.0 | 91.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 4.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001452 | | | 3.55 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2075 ave 2075 max 2075 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: 22208 ave 22208 max 22208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22208 Ave neighs/atom = 57.8333 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 : 7 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.441 | 4.441 | 4.441 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7 0 -587.33032 0 -587.33032 284.73981 4491.9781 9 0 -587.33503 0 -587.33503 539.24453 4491.0768 Loop time of 0.00126314 on 1 procs for 2 steps with 384 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -587.330319603 -587.334879123 -587.335033497 Force two-norm initial, final = 7.13333 0.383457 Force max component initial, final = 6.15426 0.381198 Final line search alpha, max atom move = 0.000694695 0.000264817 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 84.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 3.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001531 | | | 12.12 Nlocal: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2084 ave 2084 max 2084 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: 22208 ave 22208 max 22208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22208 Ave neighs/atom = 57.8333 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 6 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.578 | 4.578 | 4.578 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -587.33503 0 -587.33503 539.24453 Loop time of 9.53674e-07 on 1 procs for 0 steps with 384 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: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2084 ave 2084 max 2084 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: 22208 ave 22208 max 22208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22208 Ave neighs/atom = 57.8333 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) = 4.578 | 4.578 | 4.578 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 -587.33503 -587.33503 14.022298 64.720129 4.9487089 539.24453 539.24453 -1.4004849 1754.9892 -135.85507 2.4268494 145.77526 Loop time of 9.53674e-07 on 1 procs for 0 steps with 384 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: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2084 ave 2084 max 2084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11104 ave 11104 max 11104 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22208 ave 22208 max 22208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22208 Ave neighs/atom = 57.8333 Neighbor list builds = 0 Dangerous builds = 0 384 -587.335033496753 eV 2.42684939273083 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00