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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -30.067 0) to (36.8209 30.067 7.02146) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.68629 4.37296 4.68097 Created 664 atoms create_atoms CPU = 0.000361919 secs 664 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.68629 4.37296 4.68097 Created 664 atoms create_atoms CPU = 0.000244141 secs 664 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 = 13 22 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 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1308 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 = 13 22 3 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) = 4.588 | 4.588 | 4.588 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5457.6024 0 -5457.6024 18071.405 46 0 -5598.9024 0 -5598.9024 -1649.4915 Loop time of 0.115813 on 1 procs for 46 steps with 1308 atoms 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5457.60235996 -5598.89692859 -5598.9023636 Force two-norm initial, final = 106.622 0.266156 Force max component initial, final = 16.5677 0.0415845 Final line search alpha, max atom move = 1 0.0415845 Iterations, force evaluations = 46 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1049 | 0.1049 | 0.1049 | 0.0 | 90.58 Neigh | 0.006815 | 0.006815 | 0.006815 | 0.0 | 5.88 Comm | 0.0018425 | 0.0018425 | 0.0018425 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002254 | | | 1.95 Nlocal: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3812 ave 3812 max 3812 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: 78576 ave 78576 max 78576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78576 Ave neighs/atom = 60.0734 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.591 | 4.591 | 4.591 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -5598.9024 0 -5598.9024 -1649.4915 15546.805 49 0 -5598.9662 0 -5598.9662 -193.11325 15534.188 Loop time of 0.00755191 on 1 procs for 3 steps with 1308 atoms 132.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5598.9023636 -5598.9656468 -5598.96617738 Force two-norm initial, final = 54.2734 1.9161 Force max component initial, final = 51.659 1.88951 Final line search alpha, max atom move = 0.00017861 0.000337485 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0069566 | 0.0069566 | 0.0069566 | 0.0 | 92.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004802 | | | 6.36 Nlocal: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3808 ave 3808 max 3808 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: 78848 ave 78848 max 78848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78848 Ave neighs/atom = 60.2813 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 = 13 22 3 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) = 4.729 | 4.729 | 4.729 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5598.9662 0 -5598.9662 -193.11325 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1308 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: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3811 ave 3811 max 3811 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: 79284 ave 79284 max 79284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79284 Ave neighs/atom = 60.6147 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) = 4.729 | 4.729 | 4.729 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 -5598.9662 -5598.9662 36.865 60.133943 7.0073632 -193.11325 -193.11325 -11.618155 -373.23129 -194.49029 2.3228053 1856.5085 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1308 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: 1308 ave 1308 max 1308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3811 ave 3811 max 3811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39642 ave 39642 max 39642 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79284 ave 79284 max 79284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79284 Ave neighs/atom = 60.6147 Neighbor list builds = 0 Dangerous builds = 0 1308 -5598.96617738131 eV 2.3228053196424 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00