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 = 4.08165 4.08165 4.08165 Created orthogonal box = (0 -53.3786 0) to (25.161 53.3786 5.77233) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.29705 6.55477 5.77233 Created 459 atoms create_atoms CPU = 0.000353098 secs 459 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.29705 6.55477 5.77233 Created 459 atoms create_atoms CPU = 0.000264168 secs 459 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 5 18 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 12.1025 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 896 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 5 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 5.868 | 5.868 | 5.868 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3193.7021 0 -3193.7021 -4313.675 26 0 -3200.5786 0 -3200.5786 -11129.441 Loop time of 0.40583 on 1 procs for 26 steps with 896 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3193.70208077 -3200.57599043 -3200.57862613 Force two-norm initial, final = 4.85468 0.0915656 Force max component initial, final = 1.53395 0.0203821 Final line search alpha, max atom move = 1 0.0203821 Iterations, force evaluations = 26 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39314 | 0.39314 | 0.39314 | 0.0 | 96.87 Neigh | 0.0089891 | 0.0089891 | 0.0089891 | 0.0 | 2.21 Comm | 0.0026095 | 0.0026095 | 0.0026095 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001093 | | | 0.27 Nlocal: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10384 ave 10384 max 10384 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: 379258 ave 379258 max 379258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379258 Ave neighs/atom = 423.279 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.869 | 5.869 | 5.869 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -3200.5786 0 -3200.5786 -11129.441 15505.184 34 0 -3201.0405 0 -3201.0405 -2422.2933 15359.746 Loop time of 0.126424 on 1 procs for 8 steps with 896 atoms 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3200.57862613 -3201.04037468 -3201.04048058 Force two-norm initial, final = 133.7 0.177689 Force max component initial, final = 101.714 0.0322111 Final line search alpha, max atom move = 0.000439641 1.41613e-05 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12383 | 0.12383 | 0.12383 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00194 | | | 1.53 Nlocal: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10462 ave 10462 max 10462 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: 379988 ave 379988 max 379988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379988 Ave neighs/atom = 424.094 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 5 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 6.007 | 6.007 | 6.007 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3201.0405 0 -3201.0405 -2422.2933 Loop time of 2.14577e-06 on 1 procs for 0 steps with 896 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 | | 2.146e-06 | | |100.00 Nlocal: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10462 ave 10462 max 10462 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: 380376 ave 380376 max 380376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380376 Ave neighs/atom = 424.527 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) = 6.007 | 6.007 | 6.007 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 -3201.0405 -3201.0405 24.991356 106.75729 5.7570057 -2422.2933 -2422.2933 1.0606136 -7264.5896 -3.3510167 2.582377 548.66339 Loop time of 9.53674e-07 on 1 procs for 0 steps with 896 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: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10462 ave 10462 max 10462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190188 ave 190188 max 190188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 380376 ave 380376 max 380376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380376 Ave neighs/atom = 424.527 Neighbor list builds = 0 Dangerous builds = 0 896 -3201.04048057566 eV 2.58237701947551 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00