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 = 4.05001 4.05001 4.05001 Created orthogonal box = (0 -49.6063 0) to (7.01482 49.6063 5.72758) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.01482 6.61364 5.72758 Created 122 atoms create_atoms CPU = 0.000177145 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.01482 6.61364 5.72758 Created 122 atoms create_atoms CPU = 8.2016e-05 secs 122 atoms in group lower Displacing atoms ... 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 2 27 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 7.58441 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 240 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 2 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.58441 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) = 4.467 | 4.467 | 4.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -804.4956 0 -804.4956 11036.337 52 0 -811.75634 0 -811.75634 2155.9397 Loop time of 0.060056 on 1 procs for 52 steps with 240 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -804.495596573 -811.75561172 -811.756337067 Force two-norm initial, final = 15.8014 0.0569861 Force max component initial, final = 5.05116 0.0106126 Final line search alpha, max atom move = 1 0.0106126 Iterations, force evaluations = 52 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057104 | 0.057104 | 0.057104 | 0.0 | 95.08 Neigh | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 1.16 Comm | 0.0016346 | 0.0016346 | 0.0016346 | 0.0 | 2.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006225 | | | 1.04 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3001 ave 3001 max 3001 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: 29636 ave 29636 max 29636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29636 Ave neighs/atom = 123.483 Neighbor list builds = 1 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.467 | 4.467 | 4.467 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -811.75634 0 -811.75634 2155.9397 3986.1631 55 0 -811.7673 0 -811.7673 -52.856878 3997.5807 Loop time of 0.00437284 on 1 procs for 3 steps with 240 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 = -811.756337067 -811.767090023 -811.767303856 Force two-norm initial, final = 9.56658 0.0955254 Force max component initial, final = 8.37988 0.0593254 Final line search alpha, max atom move = 0.00139292 8.26354e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0040479 | 0.0040479 | 0.0040479 | 0.0 | 92.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 1.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002391 | | | 5.47 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2742 ave 2742 max 2742 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: 29936 ave 29936 max 29936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29936 Ave neighs/atom = 124.733 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 2 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.58441 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) = 4.603 | 4.603 | 4.603 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -811.7673 0 -811.7673 -52.856878 Loop time of 2.14577e-06 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2742 ave 2742 max 2742 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: 27768 ave 27768 max 27768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27768 Ave neighs/atom = 115.7 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) = 4.603 | 4.603 | 4.603 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 -811.7673 -811.7673 7.0308721 99.212685 5.7308738 -52.856878 -52.856878 23.831225 -201.72073 19.318872 2.717869 211.80955 Loop time of 1.19209e-06 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2742 ave 2742 max 2742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13884 ave 13884 max 13884 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27768 ave 27768 max 27768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27768 Ave neighs/atom = 115.7 Neighbor list builds = 0 Dangerous builds = 0 240 -811.767303855772 eV 2.71786901266784 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00