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 -55.2702 0) to (27.6333 55.2702 3.62843) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.76436 4.76436 3.62843 Created 466 atoms create_atoms CPU = 0.000272989 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.76436 4.76436 3.62843 Created 466 atoms create_atoms CPU = 0.000144958 secs 466 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 = 8 30 1 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 2 atoms, new total = 930 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 = 8 30 1 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) = 5.011 | 5.011 | 5.011 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3802.1918 0 -3802.1918 42437.584 142 0 -3889.5836 0 -3889.5836 4180.2002 Loop time of 0.773281 on 1 procs for 142 steps with 930 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 = -3802.19178992 -3889.58003696 -3889.58358565 Force two-norm initial, final = 90.5585 0.250997 Force max component initial, final = 20.5011 0.0957115 Final line search alpha, max atom move = 1 0.0957115 Iterations, force evaluations = 142 265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75278 | 0.75278 | 0.75278 | 0.0 | 97.35 Neigh | 0.0037658 | 0.0037658 | 0.0037658 | 0.0 | 0.49 Comm | 0.010772 | 0.010772 | 0.010772 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005962 | | | 0.77 Nlocal: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7265 ave 7265 max 7265 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: 134118 ave 134118 max 134118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134118 Ave neighs/atom = 144.213 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 : 142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.011 | 5.011 | 5.011 Mbytes Step Temp E_pair E_mol TotEng Press Volume 142 0 -3889.5836 0 -3889.5836 4180.2002 11083.385 189 0 -3895.8168 0 -3895.8168 -10914.354 11201.087 Loop time of 0.175427 on 1 procs for 47 steps with 930 atoms 102.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3889.58358565 -3895.81374784 -3895.81679335 Force two-norm initial, final = 233.999 4.38795 Force max component initial, final = 226.66 2.75525 Final line search alpha, max atom move = 0.000148677 0.000409641 Iterations, force evaluations = 47 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1655 | 0.1655 | 0.1655 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022151 | 0.0022151 | 0.0022151 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007707 | | | 4.39 Nlocal: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7260 ave 7260 max 7260 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: 135236 ave 135236 max 135236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135236 Ave neighs/atom = 145.415 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 = 8 30 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) = 5.137 | 5.137 | 5.137 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3895.8168 0 -3895.8168 -10914.354 Loop time of 9.53674e-07 on 1 procs for 0 steps with 930 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: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7320 ave 7320 max 7320 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: 137008 ave 137008 max 137008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137008 Ave neighs/atom = 147.32 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) = 5.137 | 5.137 | 5.137 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 -3895.8168 -3895.8168 26.81553 110.54043 3.778789 -10914.354 -10914.354 -382.44139 -32075.086 -285.53568 2.2975244 472.77359 Loop time of 1.90735e-06 on 1 procs for 0 steps with 930 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: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7320 ave 7320 max 7320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68504 ave 68504 max 68504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137008 ave 137008 max 137008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137008 Ave neighs/atom = 147.32 Neighbor list builds = 0 Dangerous builds = 0 930 -3895.81657161756 eV 2.29752439015848 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01