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 -37.4365 0) to (18.717 37.4365 2.57097) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.17835 3.17835 2.57097 Created 426 atoms create_atoms CPU = 0.000174999 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.17835 3.17835 2.57097 Created 426 atoms create_atoms CPU = 7.82013e-05 secs 426 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 17 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 20 atoms, new total = 832 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 17 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) = 10.94 | 10.94 | 10.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 2451.0082 0 2451.0082 18911429 1 0 2451.0082 0 2451.0082 18911429 Loop time of 0.769215 on 1 procs for 1 steps with 832 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 2451.00819219 2451.00819219 2451.00819219 Force two-norm initial, final = 180.765 180.765 Force max component initial, final = 28.8134 28.8134 Final line search alpha, max atom move = 2.02016e-13 5.82077e-12 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76507 | 0.76507 | 0.76507 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032985 | 0.0032985 | 0.0032985 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008461 | | | 0.11 Nlocal: 832 ave 832 max 832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15552 ave 15552 max 15552 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: 625444 ave 625444 max 625444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625444 Ave neighs/atom = 751.736 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) = 10.94 | 10.94 | 10.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 2451.0082 0 2451.0082 18911429 3602.9464 2 0 2451.0082 0 2451.0082 18911429 3602.9464 Loop time of 0.729978 on 1 procs for 1 steps with 832 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 2451.00819219 2451.00819219 2451.00819219 Force two-norm initial, final = 60285.3 60285.3 Force max component initial, final = 42655.6 42655.6 Final line search alpha, max atom move = 2.72919e-18 1.16415e-13 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72039 | 0.72039 | 0.72039 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002769 | 0.002769 | 0.002769 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006823 | | | 0.93 Nlocal: 832 ave 832 max 832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15552 ave 15552 max 15552 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: 625444 ave 625444 max 625444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625444 Ave neighs/atom = 751.736 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 17 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) = 10.45 | 10.45 | 10.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 2451.0082 0 2451.0082 18911429 Loop time of 1.90735e-06 on 1 procs for 0 steps with 832 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: 832 ave 832 max 832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15552 ave 15552 max 15552 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: 625444 ave 625444 max 625444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625444 Ave neighs/atom = 751.736 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) = 10.45 | 10.45 | 10.45 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 2451.0082 2451.0082 18.71696 74.872981 2.5709721 18911429 18911429 18943743 18822235 18968307 1.5189564 336.64518 Loop time of 1.90735e-06 on 1 procs for 0 steps with 832 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: 832 ave 832 max 832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 312722 ave 312722 max 312722 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 625444 ave 625444 max 625444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 625444 Ave neighs/atom = 751.736 Neighbor list builds = 0 Dangerous builds = 0 832 2451.00819219102 eV 1.51895636966 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01