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 = 3.62844 3.62844 3.62844 Created orthogonal box = (0 -62.8501 0) to (25.657 62.8501 8.88783) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.15767 5.44669 5.92522 Created 1204 atoms create_atoms CPU = 0.000416994 secs 1204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.15767 5.44669 5.92522 Created 1204 atoms create_atoms CPU = 0.000331879 secs 1204 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 = 7 34 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 2388 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 = 7 34 3 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) = 6.089 | 6.089 | 6.089 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9915.428 0 -9915.428 11246.03 438 0 -10102.154 0 -10102.154 -28028.729 Loop time of 6.63553 on 1 procs for 438 steps with 2388 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9915.42802636 -10102.1445066 -10102.1540861 Force two-norm initial, final = 77.1119 0.331975 Force max component initial, final = 13.9367 0.0543419 Final line search alpha, max atom move = 1 0.0543419 Iterations, force evaluations = 438 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3807 | 6.3807 | 6.3807 | 0.0 | 96.16 Neigh | 0.15741 | 0.15741 | 0.15741 | 0.0 | 2.37 Comm | 0.050786 | 0.050786 | 0.050786 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04663 | | | 0.70 Nlocal: 2388 ave 2388 max 2388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9065 ave 9065 max 9065 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: 353488 ave 353488 max 353488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 353488 Ave neighs/atom = 148.027 Neighbor list builds = 15 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 : 438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.089 | 6.089 | 6.089 Mbytes Step Temp E_pair E_mol TotEng Press Volume 438 0 -10102.154 0 -10102.154 -28028.729 28664.01 484 0 -10147.121 0 -10147.121 -18418.587 28571.429 Loop time of 0.384872 on 1 procs for 46 steps with 2388 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10102.1540861 -10147.1186113 -10147.1210116 Force two-norm initial, final = 1719.89 10.3102 Force max component initial, final = 1504.34 8.30183 Final line search alpha, max atom move = 0.000920323 0.00764036 Iterations, force evaluations = 46 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35996 | 0.35996 | 0.35996 | 0.0 | 93.53 Neigh | 0.010255 | 0.010255 | 0.010255 | 0.0 | 2.66 Comm | 0.0027821 | 0.0027821 | 0.0027821 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01187 | | | 3.09 Nlocal: 2388 ave 2388 max 2388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9005 ave 9005 max 9005 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: 361688 ave 361688 max 361688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361688 Ave neighs/atom = 151.461 Neighbor list builds = 1 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 = 7 34 3 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) = 6.224 | 6.224 | 6.224 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10147.121 0 -10147.121 -18418.587 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2388 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: 2388 ave 2388 max 2388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9003 ave 9003 max 9003 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: 362936 ave 362936 max 362936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362936 Ave neighs/atom = 151.983 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) = 6.224 | 6.224 | 6.224 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 -10147.121 -10147.121 24.631603 125.70018 9.2279107 -18418.587 -18418.587 270.09978 -55042.513 -483.34803 2.3215013 4051.3254 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2388 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: 2388 ave 2388 max 2388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9003 ave 9003 max 9003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 181468 ave 181468 max 181468 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362936 ave 362936 max 362936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362936 Ave neighs/atom = 151.983 Neighbor list builds = 0 Dangerous builds = 0 2388 -10147.121011574 eV 2.32150127940005 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07