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 = 4.05 4.05 4.05 Created orthogonal box = (0 -59.9386 0) to (48.9363 59.9386 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.03325 5.74715 6.61362 Created 1758 atoms create_atoms CPU = 0.00048399 secs 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.03325 5.74715 6.61362 Created 1758 atoms create_atoms CPU = 0.000403881 secs 1758 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 13 32 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 60 atoms, new total = 3456 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 13 32 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 6.561 | 6.561 | 6.561 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11562.77 0 -11562.77 -1527.3619 73 0 -11597.646 0 -11597.646 -4081.1111 Loop time of 1.0834 on 1 procs for 73 steps with 3456 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11562.7701682 -11597.6383179 -11597.6458536 Force two-norm initial, final = 23.3512 0.151355 Force max component initial, final = 3.07744 0.0218949 Final line search alpha, max atom move = 1 0.0218949 Iterations, force evaluations = 73 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0116 | 1.0116 | 1.0116 | 0.0 | 93.37 Neigh | 0.053049 | 0.053049 | 0.053049 | 0.0 | 4.90 Comm | 0.0086782 | 0.0086782 | 0.0086782 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01009 | | | 0.93 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9748 ave 9748 max 9748 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: 449512 ave 449512 max 449512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449512 Ave neighs/atom = 130.067 Neighbor list builds = 4 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.561 | 6.561 | 6.561 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -11597.646 0 -11597.646 -4081.1111 58196.725 76 0 -11597.949 0 -11597.949 -642.97856 57942.112 Loop time of 0.0432861 on 1 procs for 3 steps with 3456 atoms 115.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11597.6458536 -11597.9383673 -11597.9491328 Force two-norm initial, final = 195.133 9.69166 Force max component initial, final = 149.795 8.92473 Final line search alpha, max atom move = 3.07451e-05 0.000274391 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04139 | 0.04139 | 0.04139 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001574 | | | 3.64 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9753 ave 9753 max 9753 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: 449688 ave 449688 max 449688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 449688 Ave neighs/atom = 130.118 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 13 32 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 6.699 | 6.699 | 6.699 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11597.949 0 -11597.949 -642.97856 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9753 ave 9753 max 9753 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: 450092 ave 450092 max 450092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450092 Ave neighs/atom = 130.235 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) = 6.699 | 6.699 | 6.699 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 -11597.949 -11597.949 48.810916 119.87716 9.9024108 -642.97856 -642.97856 -104.08179 -2071.1862 246.33235 2.6183321 2824.7389 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9753 ave 9753 max 9753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 225046 ave 225046 max 225046 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 450092 ave 450092 max 450092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450092 Ave neighs/atom = 130.235 Neighbor list builds = 0 Dangerous builds = 0 3456 -11597.9491327675 eV 2.61833214765273 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01