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 = 2.57097 2.57097 2.57097 Created orthogonal box = (0 -27.453 0) to (19.4104 27.453 3.6359) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.42694 4.33428 3.6359 Created 458 atoms create_atoms CPU = 0.000274897 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.42694 4.33428 3.6359 Created 458 atoms create_atoms CPU = 0.000195026 secs 458 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 5 12 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 892 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 5 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 2662.7364 0 2662.7364 18763950 1 0 2662.7364 0 2662.7364 18763950 Loop time of 0.76624 on 1 procs for 1 steps with 892 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 2662.73635772 2662.73635772 2662.73635772 Force two-norm initial, final = 207.513 207.513 Force max component initial, final = 26.575 26.575 Final line search alpha, max atom move = 2.19032e-13 5.82077e-12 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76229 | 0.76229 | 0.76229 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002974 | 0.002974 | 0.002974 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009735 | | | 0.13 Nlocal: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13614 ave 13614 max 13614 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: 668488 ave 668488 max 668488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668488 Ave neighs/atom = 749.426 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) = 7.085 | 7.085 | 7.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 2662.7364 0 2662.7364 18763950 3874.9636 2 0 2662.7364 0 2662.7364 18763950 3874.9636 Loop time of 0.938429 on 1 procs for 1 steps with 892 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 2662.73635772 2662.73635772 2662.73635772 Force two-norm initial, final = 64486.9 64486.9 Force max component initial, final = 45693 45693 Final line search alpha, max atom move = 2.54777e-18 1.16415e-13 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92802 | 0.92802 | 0.92802 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027771 | 0.0027771 | 0.0027771 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007631 | | | 0.81 Nlocal: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13614 ave 13614 max 13614 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: 668488 ave 668488 max 668488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668488 Ave neighs/atom = 749.426 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 5 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 7.223 | 7.223 | 7.223 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 2662.7364 0 2662.7364 18763950 Loop time of 1.19209e-06 on 1 procs for 0 steps with 892 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: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13614 ave 13614 max 13614 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: 668488 ave 668488 max 668488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668488 Ave neighs/atom = 749.426 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) = 7.223 | 7.223 | 7.223 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 2662.7364 2662.7364 19.410414 54.906083 3.6359037 18763950 18763950 18814721 18584499 18892628 1.4447616 442.08802 Loop time of 1.90735e-06 on 1 procs for 0 steps with 892 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: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13614 ave 13614 max 13614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 334244 ave 334244 max 334244 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668488 ave 668488 max 668488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668488 Ave neighs/atom = 749.426 Neighbor list builds = 0 Dangerous builds = 0 892 2662.73635771676 eV 1.4447616153777 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02