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 = 3.68004 3.68004 3.68004 Created orthogonal box = (0 -55.5711 0) to (39.2921 55.5711 5.20437) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.20402 5.36177 5.20437 Created 916 atoms create_atoms CPU = 0.000598907 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.20402 5.36177 5.20437 Created 916 atoms create_atoms CPU = 0.000566959 secs 916 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 14 39 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 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1816 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 14 39 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 5.143 | 5.143 | 5.143 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7648.6818 0 -7648.6818 9493.4587 119 0 -7717.1306 0 -7717.1306 -8291.1797 Loop time of 0.463503 on 1 procs for 119 steps with 1816 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7648.6817942 -7717.12463614 -7717.130554 Force two-norm initial, final = 54.3327 0.254946 Force max component initial, final = 10.5465 0.038884 Final line search alpha, max atom move = 0.870386 0.0338441 Iterations, force evaluations = 119 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43705 | 0.43705 | 0.43705 | 0.0 | 94.29 Neigh | 0.0076764 | 0.0076764 | 0.0076764 | 0.0 | 1.66 Comm | 0.010046 | 0.010046 | 0.010046 | 0.0 | 2.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00873 | | | 1.88 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6578 ave 6578 max 6578 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: 100256 ave 100256 max 100256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100256 Ave neighs/atom = 55.207 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 : 119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.144 | 5.144 | 5.144 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119 0 -7717.1306 0 -7717.1306 -8291.1797 22727.564 122 0 -7717.2742 0 -7717.2742 -3576.0808 22652.076 Loop time of 0.0115139 on 1 procs for 3 steps with 1816 atoms 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7717.130554 -7717.2675079 -7717.27420609 Force two-norm initial, final = 109.204 5.68215 Force max component initial, final = 99.4771 5.63968 Final line search alpha, max atom move = 4.74325e-05 0.000267504 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010548 | 0.010548 | 0.010548 | 0.0 | 91.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007651 | | | 6.64 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6602 ave 6602 max 6602 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: 100308 ave 100308 max 100308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100308 Ave neighs/atom = 55.2357 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 14 39 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 5.282 | 5.282 | 5.282 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7717.2742 0 -7717.2742 -3576.0808 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6602 ave 6602 max 6602 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: 100396 ave 100396 max 100396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100396 Ave neighs/atom = 55.2841 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) = 5.282 | 5.282 | 5.282 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 -7717.2742 -7717.2742 39.264756 111.14227 5.1906988 -3576.0808 -3576.0808 398.61583 -11170.751 43.893231 2.3780534 882.51778 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6602 ave 6602 max 6602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50198 ave 50198 max 50198 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100396 ave 100396 max 100396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100396 Ave neighs/atom = 55.2841 Neighbor list builds = 0 Dangerous builds = 0 1816 -7717.27420609253 eV 2.37805338129324 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00