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 = 2.86 2.86 2.86 Created orthogonal box = (0 -35.3791 0) to (11.7921 35.3791 2.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.46826 3.46826 2.86 Created 103 atoms create_atoms CPU = 0.000162125 secs 103 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.46826 3.46826 2.86 Created 103 atoms create_atoms CPU = 3.69549e-05 secs 103 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 4 20 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 206 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 4 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.416 | 4.416 | 4.416 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -744.38264 0 -744.38264 191348.07 56 0 -878.52986 0 -878.52986 37266.678 Loop time of 0.0649529 on 1 procs for 56 steps with 206 atoms 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -744.38263537 -878.529124979 -878.529859627 Force two-norm initial, final = 199.37 0.10535 Force max component initial, final = 80.091 0.0233638 Final line search alpha, max atom move = 1 0.0233638 Iterations, force evaluations = 56 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062655 | 0.062655 | 0.062655 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016472 | 0.0016472 | 0.0016472 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006502 | | | 1.00 Nlocal: 206 ave 206 max 206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3112 ave 3112 max 3112 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: 28116 ave 28116 max 28116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28116 Ave neighs/atom = 136.485 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.416 | 4.416 | 4.416 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -878.52986 0 -878.52986 37266.678 2386.3429 828 0 -898.44389 0 -898.44389 -943.91847 2378.5009 Loop time of 0.643265 on 1 procs for 772 steps with 206 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -878.529859627 -898.4430922 -898.443890192 Force two-norm initial, final = 98.702 1.91862 Force max component initial, final = 92.8003 0.995888 Final line search alpha, max atom move = 0.000769828 0.000766663 Iterations, force evaluations = 772 815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58664 | 0.58664 | 0.58664 | 0.0 | 91.20 Neigh | 0.0018001 | 0.0018001 | 0.0018001 | 0.0 | 0.28 Comm | 0.013783 | 0.013783 | 0.013783 | 0.0 | 2.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04104 | | | 6.38 Nlocal: 206 ave 206 max 206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3392 ave 3392 max 3392 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: 27820 ave 27820 max 27820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27820 Ave neighs/atom = 135.049 Neighbor list builds = 2 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 4 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.557 | 4.557 | 4.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -898.44389 0 -898.44389 -943.91847 Loop time of 9.53674e-07 on 1 procs for 0 steps with 206 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: 206 ave 206 max 206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 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: 27882 ave 27882 max 27882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27882 Ave neighs/atom = 135.35 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) = 4.557 | 4.557 | 4.557 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 -898.44389 -898.44389 13.265567 70.758184 2.5339663 -943.91847 -943.91847 544.9532 -3971.0726 594.36403 2.3853828 943.36377 Loop time of 1.90735e-06 on 1 procs for 0 steps with 206 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: 206 ave 206 max 206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13941 ave 13941 max 13941 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27882 ave 27882 max 27882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27882 Ave neighs/atom = 135.35 Neighbor list builds = 0 Dangerous builds = 0 206 -898.443890192158 eV 2.38538276226513 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00