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 = 4.03204 4.03204 4.03204 Created orthogonal box = (0 -63.5006 0) to (38.8836 63.5006 9.87644) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.27154 6.14483 6.58429 Created 1491 atoms create_atoms CPU = 0.000678062 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.27154 6.14483 6.58429 Created 1491 atoms create_atoms CPU = 0.000542879 secs 1491 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 9 30 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 8.68 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 21 atoms, new total = 2961 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 9 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 6.961 | 6.961 | 6.961 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9870.7001 0 -9870.7001 4594.2637 38 0 -9929.6398 0 -9929.6398 -569.94284 Loop time of 0.672387 on 1 procs for 38 steps with 2961 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9870.70008643 -9929.63135438 -9929.63983716 Force two-norm initial, final = 52.9616 0.27025 Force max component initial, final = 9.41437 0.0313857 Final line search alpha, max atom move = 1 0.0313857 Iterations, force evaluations = 38 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64889 | 0.64889 | 0.64889 | 0.0 | 96.50 Neigh | 0.015062 | 0.015062 | 0.015062 | 0.0 | 2.24 Comm | 0.0041862 | 0.0041862 | 0.0041862 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004253 | | | 0.63 Nlocal: 2961 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10382 ave 10382 max 10382 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: 514274 ave 514274 max 514274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514274 Ave neighs/atom = 173.683 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.961 | 6.961 | 6.961 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -9929.6398 0 -9929.6398 -569.94284 48772.434 40 0 -9929.6604 0 -9929.6604 -148.98802 48747.555 Loop time of 0.041162 on 1 procs for 2 steps with 2961 atoms 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9929.63983716 -9929.65593653 -9929.6603852 Force two-norm initial, final = 32.842 0.2892 Force max component initial, final = 32.5921 0.0806685 Final line search alpha, max atom move = 5.4688e-05 4.4116e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040083 | 0.040083 | 0.040083 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008314 | | | 2.02 Nlocal: 2961 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10385 ave 10385 max 10385 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: 514576 ave 514576 max 514576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514576 Ave neighs/atom = 173.785 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 9 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 7.099 | 7.099 | 7.099 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9929.6604 0 -9929.6604 -148.98802 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2961 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: 2961 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10385 ave 10385 max 10385 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: 514638 ave 514638 max 514638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514638 Ave neighs/atom = 173.805 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) = 7.099 | 7.099 | 7.099 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 -9929.6604 -9929.6604 38.909415 127.00127 9.8648409 -148.98802 -148.98802 -0.16801779 -449.44426 2.6482021 2.5925661 1539.785 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2961 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: 2961 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10385 ave 10385 max 10385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257319 ave 257319 max 257319 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514638 ave 514638 max 514638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514638 Ave neighs/atom = 173.805 Neighbor list builds = 0 Dangerous builds = 0 2961 -9929.66038519607 eV 2.59256610271303 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00