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 = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -47.8682 0) to (58.6214 47.8682 9.90882) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.69959 6.15396 6.60588 Created 1686 atoms create_atoms CPU = 0.000538826 secs 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.69959 6.15396 6.60588 Created 1686 atoms create_atoms CPU = 0.000435114 secs 1686 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 23 3 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 60 atoms, new total = 3312 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.6 | 6.6 | 6.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11213.882 0 -11213.882 -240.38391 43 0 -11262.525 0 -11262.525 -6642.0199 Loop time of 0.925559 on 1 procs for 43 steps with 3312 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11213.8824024 -11262.5135704 -11262.5246983 Force two-norm initial, final = 32.5675 0.216345 Force max component initial, final = 2.77367 0.0265488 Final line search alpha, max atom move = 1 0.0265488 Iterations, force evaluations = 43 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89955 | 0.89955 | 0.89955 | 0.0 | 97.19 Neigh | 0.014912 | 0.014912 | 0.014912 | 0.0 | 1.61 Comm | 0.0053191 | 0.0053191 | 0.0053191 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005774 | | | 0.62 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10393 ave 10393 max 10393 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: 467852 ave 467852 max 467852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467852 Ave neighs/atom = 141.26 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.6 | 6.6 | 6.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -11262.525 0 -11262.525 -6642.0199 55610.3 48 0 -11263.184 0 -11263.184 -1577.8154 55251.98 Loop time of 0.089792 on 1 procs for 5 steps with 3312 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11262.5246983 -11263.1826341 -11263.1838628 Force two-norm initial, final = 283.027 0.2718 Force max component initial, final = 213.013 0.0720643 Final line search alpha, max atom move = 0.000168113 1.2115e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087307 | 0.087307 | 0.087307 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002033 | | | 2.26 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10071 ave 10071 max 10071 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: 465686 ave 465686 max 465686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465686 Ave neighs/atom = 140.606 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 6.735 | 6.735 | 6.735 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11263.184 0 -11263.184 -1577.8154 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10071 ave 10071 max 10071 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: 467442 ave 467442 max 467442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467442 Ave neighs/atom = 141.136 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) = 6.735 | 6.735 | 6.735 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 -11263.184 -11263.184 58.468431 95.736409 9.87073 -1577.8154 -1577.8154 -2.0842424 -4729.5804 -1.7814509 2.6663424 1988.6299 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10071 ave 10071 max 10071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 233721 ave 233721 max 233721 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467442 ave 467442 max 467442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467442 Ave neighs/atom = 141.136 Neighbor list builds = 0 Dangerous builds = 0 3312 -11263.1838628221 eV 2.66634236995483 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01