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 -36.2879 0) to (5.13137 36.2879 5.13137) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.13137 3.62843 5.13137 Created 84 atoms create_atoms CPU = 0.000181913 secs 84 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.13137 3.62843 5.13137 Created 84 atoms create_atoms CPU = 4.29153e-05 secs 84 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 = 2 20 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 168 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 = 2 20 2 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) = 4.451 | 4.451 | 4.451 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -563.27244 0 -563.27244 383690.36 34 0 -703.60296 0 -703.60296 51791.596 Loop time of 0.035784 on 1 procs for 34 steps with 168 atoms 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -563.272441687 -703.602424252 -703.602964584 Force two-norm initial, final = 86.4813 0.0789596 Force max component initial, final = 15.6757 0.0120106 Final line search alpha, max atom move = 1 0.0120106 Iterations, force evaluations = 34 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034238 | 0.034238 | 0.034238 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004108 | | | 1.15 Nlocal: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3160 ave 3160 max 3160 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: 25440 ave 25440 max 25440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25440 Ave neighs/atom = 151.429 Neighbor list builds = 0 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.451 | 4.451 | 4.451 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -703.60296 0 -703.60296 51791.596 1910.994 60 0 -705.27849 0 -705.27849 -7985.5375 2006.0585 Loop time of 0.0215511 on 1 procs for 26 steps with 168 atoms 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -703.602964584 -705.278367554 -705.278489031 Force two-norm initial, final = 99.3689 0.0390731 Force max component initial, final = 70.2644 0.0235693 Final line search alpha, max atom move = 1 0.0235693 Iterations, force evaluations = 26 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019397 | 0.019397 | 0.019397 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001593 | | | 7.39 Nlocal: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3032 ave 3032 max 3032 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: 26208 ave 26208 max 26208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26208 Ave neighs/atom = 156 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 2 20 2 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) = 4.587 | 4.587 | 4.587 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -705.27849 0 -705.27849 -7985.5375 Loop time of 9.53674e-07 on 1 procs for 0 steps with 168 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: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3032 ave 3032 max 3032 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: 24864 ave 24864 max 24864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24864 Ave neighs/atom = 148 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) = 4.587 | 4.587 | 4.587 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 -705.27849 -705.27849 5.2574574 72.575838 5.2574574 -7985.5375 -7985.5375 -19.286602 -23918.039 -19.286602 2.5341932 0.0022397551 Loop time of 1.90735e-06 on 1 procs for 0 steps with 168 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: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3032 ave 3032 max 3032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12432 ave 12432 max 12432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24864 ave 24864 max 24864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24864 Ave neighs/atom = 148 Neighbor list builds = 0 Dangerous builds = 0 168 -705.278448976328 eV 2.53419324891612 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00