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 = 2.81478 2.81478 2.81478 Created orthogonal box = (0 -37.3451 0) to (22.8674 37.3451 6.89477) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1577 4.24344 4.59651 Created 533 atoms create_atoms CPU = 0.000149965 secs 533 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1577 4.24344 4.59651 Created 533 atoms create_atoms CPU = 0.00011301 secs 533 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 20 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1055 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.045 | 5.045 | 5.045 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3955.4304 0 -3955.4304 94984.921 93 0 -4327.0194 0 -4327.0194 6212.2173 Loop time of 0.81872 on 1 procs for 93 steps with 1055 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3955.43036902 -4327.01592627 -4327.01937523 Force two-norm initial, final = 466.514 0.295361 Force max component initial, final = 74.4315 0.0802902 Final line search alpha, max atom move = 1 0.0802902 Iterations, force evaluations = 93 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79662 | 0.79662 | 0.79662 | 0.0 | 97.30 Neigh | 0.00934 | 0.00934 | 0.00934 | 0.0 | 1.14 Comm | 0.0077722 | 0.0077722 | 0.0077722 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004986 | | | 0.61 Nlocal: 1055 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5561 ave 5561 max 5561 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: 175002 ave 175002 max 175002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175002 Ave neighs/atom = 165.879 Neighbor list builds = 2 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.045 | 5.045 | 5.045 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -4327.0194 0 -4327.0194 6212.2173 11776.045 97 0 -4327.129 0 -4327.129 264.41922 11812.049 Loop time of 0.0338049 on 1 procs for 4 steps with 1055 atoms 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4327.01937523 -4327.12806203 -4327.12903857 Force two-norm initial, final = 79.8568 0.510446 Force max component initial, final = 74.472 0.0830626 Final line search alpha, max atom move = 0.000140175 1.16433e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032622 | 0.032622 | 0.032622 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000916 | | | 2.71 Nlocal: 1055 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5562 ave 5562 max 5562 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: 175116 ave 175116 max 175116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175116 Ave neighs/atom = 165.987 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.18 | 5.18 | 5.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4327.129 0 -4327.129 264.41922 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1055 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: 1055 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5562 ave 5562 max 5562 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: 175030 ave 175030 max 175030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175030 Ave neighs/atom = 165.905 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) = 5.18 | 5.18 | 5.18 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 -4327.129 -4327.129 22.871629 74.690149 6.9145643 264.41922 264.41922 4.9915111 788.55346 -0.28731673 2.2751119 648.36863 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1055 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: 1055 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5562 ave 5562 max 5562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87515 ave 87515 max 87515 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175030 ave 175030 max 175030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175030 Ave neighs/atom = 165.905 Neighbor list builds = 0 Dangerous builds = 0 1055 -4327.12903856617 eV 2.27511186192506 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01