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 = 3.51812 3.51812 3.51812 Created orthogonal box = (0 -50.2523 0) to (35.5313 50.2523 4.97537) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.57353 4.43372 4.97537 Created 819 atoms create_atoms CPU = 0.000500917 secs 819 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.57353 4.43372 4.97537 Created 819 atoms create_atoms CPU = 0.000368118 secs 819 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 21 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1626 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.775 | 6.775 | 6.775 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6998.2504 0 -6998.2504 43119.623 40 0 -7105.6935 0 -7105.6935 -1170.2589 Loop time of 1.03448 on 1 procs for 40 steps with 1626 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6998.25043943 -7105.68741592 -7105.69352062 Force two-norm initial, final = 188.826 0.248395 Force max component initial, final = 26.3088 0.03986 Final line search alpha, max atom move = 1 0.03986 Iterations, force evaluations = 40 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0113 | 1.0113 | 1.0113 | 0.0 | 97.76 Neigh | 0.013764 | 0.013764 | 0.013764 | 0.0 | 1.33 Comm | 0.0062933 | 0.0062933 | 0.0062933 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003121 | | | 0.30 Nlocal: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12577 ave 12577 max 12577 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: 527696 ave 527696 max 527696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527696 Ave neighs/atom = 324.536 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.775 | 6.775 | 6.775 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -7105.6935 0 -7105.6935 -1170.2589 17767.361 41 0 -7105.6975 0 -7105.6975 -255.18706 17758.016 Loop time of 0.045857 on 1 procs for 1 steps with 1626 atoms 109.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7105.69352062 -7105.69352062 -7105.69750774 Force two-norm initial, final = 17.1859 3.57934 Force max component initial, final = 16.9942 3.52539 Final line search alpha, max atom move = 5.88436e-05 0.000207446 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045071 | 0.045071 | 0.045071 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005729 | | | 1.25 Nlocal: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12557 ave 12557 max 12557 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: 527136 ave 527136 max 527136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527136 Ave neighs/atom = 324.192 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.913 | 6.913 | 6.913 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7105.6975 0 -7105.6975 -255.18706 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1626 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: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12557 ave 12557 max 12557 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: 527344 ave 527344 max 527344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527344 Ave neighs/atom = 324.32 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) = 6.913 | 6.913 | 6.913 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 -7105.6975 -7105.6975 35.528845 100.50468 4.9730988 -255.18706 -255.18706 318.04817 -1032.5307 -51.07863 2.3078668 437.54192 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1626 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: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12557 ave 12557 max 12557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 263672 ave 263672 max 263672 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527344 ave 527344 max 527344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527344 Ave neighs/atom = 324.32 Neighbor list builds = 0 Dangerous builds = 0 1626 -7105.69750773925 eV 2.30786675167034 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01