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 = 3.52 3.52 3.52 Created orthogonal box = (0 -39.8278 0) to (17.2444 39.8278 6.09682) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 396 atoms create_atoms CPU = 0.00019002 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 Created 396 atoms create_atoms CPU = 9.91821e-05 secs 396 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 5 19 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 765 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 5 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 5.005 | 5.005 | 5.005 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3342.9908 0 -3342.9908 10542.28 97 0 -3387.9636 0 -3387.9636 1152.3555 Loop time of 0.604286 on 1 procs for 97 steps with 765 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3342.99077431 -3387.96050934 -3387.96364076 Force two-norm initial, final = 30.3605 0.193907 Force max component initial, final = 5.2354 0.0364618 Final line search alpha, max atom move = 1 0.0364618 Iterations, force evaluations = 97 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5781 | 0.5781 | 0.5781 | 0.0 | 95.67 Neigh | 0.015662 | 0.015662 | 0.015662 | 0.0 | 2.59 Comm | 0.0065284 | 0.0065284 | 0.0065284 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003992 | | | 0.66 Nlocal: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5971 ave 5971 max 5971 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: 171680 ave 171680 max 171680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171680 Ave neighs/atom = 224.418 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 : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.006 | 5.006 | 5.006 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97 0 -3387.9636 0 -3387.9636 1152.3555 8374.6683 99 0 -3387.9745 0 -3387.9745 1498.3413 8373.0171 Loop time of 0.0173399 on 1 procs for 2 steps with 765 atoms 115.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3387.96364076 -3387.97441186 -3387.97449217 Force two-norm initial, final = 16.3092 0.526172 Force max component initial, final = 13.2185 0.473203 Final line search alpha, max atom move = 0.000641303 0.000303467 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016746 | 0.016746 | 0.016746 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004351 | | | 2.51 Nlocal: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6015 ave 6015 max 6015 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: 171968 ave 171968 max 171968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171968 Ave neighs/atom = 224.795 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 5 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 5.144 | 5.144 | 5.144 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3387.9745 0 -3387.9745 1498.3413 Loop time of 1.19209e-06 on 1 procs for 0 steps with 765 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 | | 1.192e-06 | | |100.00 Nlocal: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6013 ave 6013 max 6013 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: 171970 ave 171970 max 171970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171970 Ave neighs/atom = 224.797 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) = 5.144 | 5.144 | 5.144 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 -3387.9745 -3387.9745 17.226862 79.655548 6.1018255 1498.3413 1498.3413 -90.45531 4607.4691 -21.989949 2.2372965 454.61786 Loop time of 9.53674e-07 on 1 procs for 0 steps with 765 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: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6013 ave 6013 max 6013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85985 ave 85985 max 85985 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171970 ave 171970 max 171970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171970 Ave neighs/atom = 224.797 Neighbor list builds = 0 Dangerous builds = 0 765 -3387.97449216828 eV 2.23729649319935 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00