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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -45.2556 0) to (21.332 45.2556 5.17377) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.27411 6.21105 5.17377 Created 412 atoms create_atoms CPU = 0.000383139 secs 412 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.27411 6.21105 5.17377 Created 412 atoms create_atoms CPU = 0.000276089 secs 412 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 25 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 816 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.967 | 4.967 | 4.967 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3132.6109 0 -3132.6109 15779.444 400 0 -3206.3618 0 -3206.3618 -62862.683 Loop time of 1.92648 on 1 procs for 400 steps with 816 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 = -3132.61087164 -3206.35870511 -3206.36182607 Force two-norm initial, final = 53.0497 0.168264 Force max component initial, final = 11.5911 0.0155719 Final line search alpha, max atom move = 1 0.0155719 Iterations, force evaluations = 400 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8661 | 1.8661 | 1.8661 | 0.0 | 96.87 Neigh | 0.020437 | 0.020437 | 0.020437 | 0.0 | 1.06 Comm | 0.024934 | 0.024934 | 0.024934 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01497 | | | 0.78 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5257 ave 5257 max 5257 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: 111192 ave 111192 max 111192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111192 Ave neighs/atom = 136.265 Neighbor list builds = 6 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 : 400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.967 | 4.967 | 4.967 Mbytes Step Temp E_pair E_mol TotEng Press Volume 400 0 -3206.3618 0 -3206.3618 -62862.683 9989.4266 423 0 -3212.0125 0 -3212.0125 -19062.707 9659.793 Loop time of 0.077455 on 1 procs for 23 steps with 816 atoms 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3206.36182607 -3212.0111017 -3212.01254676 Force two-norm initial, final = 454.804 2.12008 Force max component initial, final = 327.238 1.00511 Final line search alpha, max atom move = 0.000304204 0.00030576 Iterations, force evaluations = 23 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070459 | 0.070459 | 0.070459 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00622 | | | 8.03 Nlocal: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5229 ave 5229 max 5229 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: 111072 ave 111072 max 111072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111072 Ave neighs/atom = 136.118 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.106 | 5.106 | 5.106 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3212.0125 0 -3212.0125 -19062.707 Loop time of 2.14577e-06 on 1 procs for 0 steps with 816 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: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5407 ave 5407 max 5407 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: 114212 ave 114212 max 114212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114212 Ave neighs/atom = 139.966 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) = 5.106 | 5.106 | 5.106 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 -3212.0125 -3212.0125 21.099792 90.511254 5.0580961 -19062.707 -19062.707 -164.89392 -57038.649 15.420642 2.3609903 2180.0255 Loop time of 9.53674e-07 on 1 procs for 0 steps with 816 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: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5407 ave 5407 max 5407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57106 ave 57106 max 57106 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114212 ave 114212 max 114212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114212 Ave neighs/atom = 139.966 Neighbor list builds = 0 Dangerous builds = 0 816 -3212.01254676161 eV 2.36099026955418 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02