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 = 3.52 3.52 3.52 Created orthogonal box = (0 -36.5844 0) to (25.8666 36.5844 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.74197 4.97803 Created 439 atoms create_atoms CPU = 0.000329018 secs 439 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74814 4.74197 4.97803 Created 439 atoms create_atoms CPU = 0.000188112 secs 439 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 22 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 856 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.965 | 4.965 | 4.965 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3741.2308 0 -3741.2308 26275.91 54 0 -3790.8281 0 -3790.8281 -4885.7085 Loop time of 0.218346 on 1 procs for 54 steps with 856 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3741.23075665 -3790.82443717 -3790.82806283 Force two-norm initial, final = 64.5254 0.206754 Force max component initial, final = 10.43 0.0189934 Final line search alpha, max atom move = 1 0.0189934 Iterations, force evaluations = 54 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20969 | 0.20969 | 0.20969 | 0.0 | 96.03 Neigh | 0.0031581 | 0.0031581 | 0.0031581 | 0.0 | 1.45 Comm | 0.0031159 | 0.0031159 | 0.0031159 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002387 | | | 1.09 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4921 ave 4921 max 4921 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: 112170 ave 112170 max 112170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112170 Ave neighs/atom = 131.04 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.965 | 4.965 | 4.965 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -3790.8281 0 -3790.8281 -4885.7085 9421.5743 56 0 -3790.8466 0 -3790.8466 -1777.9768 9405.1342 Loop time of 0.00659418 on 1 procs for 2 steps with 856 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3790.82806283 -3790.84636801 -3790.84658398 Force two-norm initial, final = 29.0426 0.485883 Force max component initial, final = 24.2814 0.406039 Final line search alpha, max atom move = 0.000404275 0.000164151 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0062211 | 0.0062211 | 0.0062211 | 0.0 | 94.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002809 | | | 4.26 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4920 ave 4920 max 4920 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: 112374 ave 112374 max 112374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112374 Ave neighs/atom = 131.278 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.102 | 5.102 | 5.102 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3790.8466 0 -3790.8466 -1777.9768 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4920 ave 4920 max 4920 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: 112380 ave 112380 max 112380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112380 Ave neighs/atom = 131.285 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) = 5.102 | 5.102 | 5.102 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 -3790.8466 -3790.8466 25.851176 73.168863 4.9723121 -1777.9768 -1777.9768 69.127957 -5431.3109 28.25246 2.3583626 425.68908 Loop time of 1.90735e-06 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4920 ave 4920 max 4920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56190 ave 56190 max 56190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112380 ave 112380 max 112380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112380 Ave neighs/atom = 131.285 Neighbor list builds = 0 Dangerous builds = 0 856 -3790.84658398184 eV 2.35836256083484 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00