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 = 3.615 3.615 3.615 Created orthogonal box = (0 -47.962 0) to (29.3684 47.962 8.85491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.33971 5.44982 5.90327 Created 1066 atoms create_atoms CPU = 0.000498056 secs 1066 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.33971 5.44982 5.90327 Created 1066 atoms create_atoms CPU = 0.000365019 secs 1066 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 8 25 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 68 atoms, new total = 2064 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 8 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 6.026 | 6.026 | 6.026 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7243.0147 0 -7243.0147 -7465.8877 49 0 -7290.9923 0 -7290.9923 -28029.497 Loop time of 0.517593 on 1 procs for 49 steps with 2064 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7243.01469841 -7290.98591964 -7290.99225697 Force two-norm initial, final = 12.1985 0.193183 Force max component initial, final = 2.50132 0.00946795 Final line search alpha, max atom move = 1 0.00946795 Iterations, force evaluations = 49 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49904 | 0.49904 | 0.49904 | 0.0 | 96.42 Neigh | 0.01042 | 0.01042 | 0.01042 | 0.0 | 2.01 Comm | 0.0041409 | 0.0041409 | 0.0041409 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003994 | | | 0.77 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7995 ave 7995 max 7995 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: 332386 ave 332386 max 332386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332386 Ave neighs/atom = 161.04 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.026 | 6.026 | 6.026 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -7290.9923 0 -7290.9923 -28029.497 24945.466 60 0 -7294.2194 0 -7294.2194 -6334.003 24537.598 Loop time of 0.0866692 on 1 procs for 11 steps with 2064 atoms 103.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7290.99225697 -7294.21739407 -7294.21944739 Force two-norm initial, final = 541.61 0.442615 Force max component initial, final = 411.5 0.0484889 Final line search alpha, max atom move = 0.000104561 5.07007e-06 Iterations, force evaluations = 11 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08339 | 0.08339 | 0.08339 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002656 | | | 3.06 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8000 ave 8000 max 8000 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: 323604 ave 323604 max 323604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323604 Ave neighs/atom = 156.785 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 8 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 6.164 | 6.164 | 6.164 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7294.2194 0 -7294.2194 -6334.003 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8034 ave 8034 max 8034 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: 335936 ave 335936 max 335936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335936 Ave neighs/atom = 162.76 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) = 6.164 | 6.164 | 6.164 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 -7294.2194 -7294.2194 29.076725 95.924023 8.797498 -6334.003 -6334.003 -0.29430047 -18998.569 -3.1455443 2.4423626 537.95932 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8034 ave 8034 max 8034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167968 ave 167968 max 167968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335936 ave 335936 max 335936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335936 Ave neighs/atom = 162.76 Neighbor list builds = 0 Dangerous builds = 0 2064 -7294.21944739347 eV 2.44236256654339 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00