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 = 3.63903 3.63903 3.63903 Created orthogonal box = (0 -43.9742 0) to (53.8527 43.9742 8.91377) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.16396 5.42103 5.94251 Created 1755 atoms create_atoms CPU = 0.00071311 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.16396 5.42103 5.94251 Created 1755 atoms create_atoms CPU = 0.000586987 secs 1755 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 ghost atom cutoff = 8 binsize = 4, bins = 14 22 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 3474 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 ghost atom cutoff = 8 binsize = 4, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 7.387 | 7.387 | 7.387 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11749.805 0 -11749.805 8624.3726 116 0 -11847.039 0 -11847.039 -6552.7538 Loop time of 2.63443 on 1 procs for 116 steps with 3474 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11749.8047398 -11847.0277874 -11847.0390673 Force two-norm initial, final = 105.563 0.292722 Force max component initial, final = 12.1549 0.0560184 Final line search alpha, max atom move = 1 0.0560184 Iterations, force evaluations = 116 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.532 | 2.532 | 2.532 | 0.0 | 96.11 Neigh | 0.073937 | 0.073937 | 0.073937 | 0.0 | 2.81 Comm | 0.014081 | 0.014081 | 0.014081 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01441 | | | 0.55 Nlocal: 3474 ave 3474 max 3474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11237 ave 11237 max 11237 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: 609842 ave 609842 max 609842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609842 Ave neighs/atom = 175.545 Neighbor list builds = 5 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 : 116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116 0 -11847.039 0 -11847.039 -6552.7538 42217.928 119 0 -11847.299 0 -11847.299 -1609.7167 42072.402 Loop time of 0.0494311 on 1 procs for 3 steps with 3474 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11847.0390673 -11847.2945781 -11847.298607 Force two-norm initial, final = 205.346 1.42575 Force max component initial, final = 162.629 1.08085 Final line search alpha, max atom move = 7.68674e-05 8.30819e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048186 | 0.048186 | 0.048186 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009859 | | | 1.99 Nlocal: 3474 ave 3474 max 3474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11226 ave 11226 max 11226 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: 610138 ave 610138 max 610138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610138 Ave neighs/atom = 175.63 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 ghost atom cutoff = 8 binsize = 4, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 7.525 | 7.525 | 7.525 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11847.299 0 -11847.299 -1609.7167 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3474 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: 3474 ave 3474 max 3474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11248 ave 11248 max 11248 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: 610600 ave 610600 max 610600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610600 Ave neighs/atom = 175.763 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) = 7.525 | 7.525 | 7.525 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 -11847.299 -11847.299 53.725052 87.948409 8.9041501 -1609.7167 -1609.7167 33.01212 -4903.2781 41.115791 2.3086106 1509.4914 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3474 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: 3474 ave 3474 max 3474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11248 ave 11248 max 11248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305300 ave 305300 max 305300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610600 ave 610600 max 610600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610600 Ave neighs/atom = 175.763 Neighbor list builds = 0 Dangerous builds = 0 3474 -11847.2986070333 eV 2.30861055425985 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02