LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -38.1707 0) to (46.7449 38.1707 8.91391) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.94935 5.55157 5.9426 Created 1326 atoms create_atoms CPU = 0.00115609 secs 1326 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.94935 5.55157 5.9426 Created 1326 atoms create_atoms CPU = 0.00101781 secs 1326 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 16 2 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 60 atoms, new total = 2592 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 8.14 | 8.14 | 8.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8435.498 0 -8435.498 -7100.3576 36 0 -8460.9525 0 -8460.9525 -18469.016 Loop time of 1.25377 on 1 procs for 36 steps with 2592 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8435.49795171 -8460.94464261 -8460.95254195 Force two-norm initial, final = 10.8973 0.217558 Force max component initial, final = 1.46483 0.0114104 Final line search alpha, max atom move = 1 0.0114104 Iterations, force evaluations = 36 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.245 | 1.245 | 1.245 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051706 | 0.0051706 | 0.0051706 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00356 | | | 0.28 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11441 ave 11441 max 11441 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: 811368 ave 811368 max 811368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 811368 Ave neighs/atom = 313.028 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.142 | 8.142 | 8.142 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -8460.9525 0 -8460.9525 -18469.016 31809.937 42 0 -8462.519 0 -8462.519 -4292.8307 31504.034 Loop time of 0.151444 on 1 procs for 6 steps with 2592 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8460.95254195 -8462.51873643 -8462.51902407 Force two-norm initial, final = 456.995 2.08803 Force max component initial, final = 333.77 2.05075 Final line search alpha, max atom move = 0.000188114 0.000385775 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14857 | 0.14857 | 0.14857 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002201 | | | 1.45 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11644 ave 11644 max 11644 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: 818160 ave 818160 max 818160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818160 Ave neighs/atom = 315.648 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 8.281 | 8.281 | 8.281 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8462.519 0 -8462.519 -4292.8307 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2592 atoms 104.9% 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11797 ave 11797 max 11797 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: 818892 ave 818892 max 818892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818892 Ave neighs/atom = 315.931 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) = 8.281 | 8.281 | 8.281 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 -8462.519 -8462.519 46.506191 76.34142 8.8735043 -4292.8307 -4292.8307 0.45757561 -12982.77 103.8205 2.3011371 1443.5308 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 atoms 314.6% 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11797 ave 11797 max 11797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 409446 ave 409446 max 409446 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 818892 ave 818892 max 818892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818892 Ave neighs/atom = 315.931 Neighbor list builds = 0 Dangerous builds = 0 2592 -8462.51902406783 eV 2.30113708364066 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01