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 = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -42.9358 0) to (52.5809 42.9358 8.8878) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.00925 5.51985 5.9252 Created 1687 atoms create_atoms CPU = 0.000548124 secs 1687 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.00925 5.51985 5.9252 Created 1687 atoms create_atoms CPU = 0.000435114 secs 1687 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 3343 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 6.61 | 6.61 | 6.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13791.337 0 -13791.337 19835.298 793 0 -14172.053 0 -14172.053 -30086.68 Loop time of 15.8097 on 1 procs for 793 steps with 3343 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13791.337244 -14172.0400149 -14172.0533903 Force two-norm initial, final = 151.095 0.383225 Force max component initial, final = 14.6554 0.0613293 Final line search alpha, max atom move = 1 0.0613293 Iterations, force evaluations = 793 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.185 | 15.185 | 15.185 | 0.0 | 96.05 Neigh | 0.41862 | 0.41862 | 0.41862 | 0.0 | 2.65 Comm | 0.098565 | 0.098565 | 0.098565 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1076 | | | 0.68 Nlocal: 3343 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10320 ave 10320 max 10320 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: 500042 ave 500042 max 500042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500042 Ave neighs/atom = 149.579 Neighbor list builds = 28 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 : 793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.991 | 6.991 | 6.991 Mbytes Step Temp E_pair E_mol TotEng Press Volume 793 0 -14172.053 0 -14172.053 -30086.68 40130.253 835 0 -14220.048 0 -14220.048 -29404.815 40245.543 Loop time of 0.402437 on 1 procs for 42 steps with 3343 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 = -14172.0533903 -14220.0446034 -14220.0478637 Force two-norm initial, final = 1957.11 2.57747 Force max component initial, final = 1514.42 0.637714 Final line search alpha, max atom move = 4.59845e-05 2.93249e-05 Iterations, force evaluations = 42 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37649 | 0.37649 | 0.37649 | 0.0 | 93.55 Neigh | 0.010852 | 0.010852 | 0.010852 | 0.0 | 2.70 Comm | 0.0027375 | 0.0027375 | 0.0027375 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01236 | | | 3.07 Nlocal: 3343 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10206 ave 10206 max 10206 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: 510080 ave 510080 max 510080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510080 Ave neighs/atom = 152.582 Neighbor list builds = 1 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 7.125 | 7.125 | 7.125 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14220.048 0 -14220.048 -29404.815 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3343 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: 3343 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10081 ave 10081 max 10081 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: 515840 ave 515840 max 515840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515840 Ave neighs/atom = 154.305 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) = 7.125 | 7.125 | 7.125 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 -14220.048 -14220.048 50.803559 85.87156 9.2251683 -29404.815 -29404.815 -3.3043029 -88184.79 -26.351077 2.3852852 1840.3592 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3343 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: 3343 ave 3343 max 3343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10081 ave 10081 max 10081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257920 ave 257920 max 257920 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515840 ave 515840 max 515840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515840 Ave neighs/atom = 154.305 Neighbor list builds = 0 Dangerous builds = 0 3343 -14220.0470666949 eV 2.38528522805914 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16