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 = 3.70048 3.70048 3.70048 Created orthogonal box = (0 -53.8834 0) to (26.9399 53.8834 3.70048) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.57469 4.57469 3.70048 Created 426 atoms create_atoms CPU = 0.000151873 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.57469 4.57469 3.70048 Created 426 atoms create_atoms CPU = 7.70092e-05 secs 426 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 7 28 1 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 844 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.991 | 4.991 | 4.991 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3317.3316 0 -3317.3316 23816.544 83 0 -3364.7846 0 -3364.7846 -6243.8387 Loop time of 0.358251 on 1 procs for 83 steps with 844 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3317.3315887 -3364.78212279 -3364.78461103 Force two-norm initial, final = 58.7313 0.272901 Force max component initial, final = 18.468 0.0957053 Final line search alpha, max atom move = 1 0.0957053 Iterations, force evaluations = 83 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34985 | 0.34985 | 0.34985 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052588 | 0.0052588 | 0.0052588 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003141 | | | 0.88 Nlocal: 844 ave 844 max 844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6751 ave 6751 max 6751 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: 118388 ave 118388 max 118388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118388 Ave neighs/atom = 140.27 Neighbor list builds = 0 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.992 | 4.992 | 4.992 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -3364.7846 0 -3364.7846 -6243.8387 10743.315 153 0 -3368.1436 0 -3368.1436 -3570.8468 10580.13 Loop time of 0.26297 on 1 procs for 70 steps with 844 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 = -3364.78461103 -3368.14209253 -3368.14355089 Force two-norm initial, final = 112.772 5.65225 Force max component initial, final = 89.8144 4.51902 Final line search alpha, max atom move = 0.000401764 0.00181558 Iterations, force evaluations = 70 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24698 | 0.24698 | 0.24698 | 0.0 | 93.92 Neigh | 0.003566 | 0.003566 | 0.003566 | 0.0 | 1.36 Comm | 0.0029092 | 0.0029092 | 0.0029092 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009516 | | | 3.62 Nlocal: 844 ave 844 max 844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6921 ave 6921 max 6921 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: 129556 ave 129556 max 129556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129556 Ave neighs/atom = 153.502 Neighbor list builds = 1 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 7 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 5.13 | 5.13 | 5.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3368.1436 0 -3368.1436 -3570.8468 Loop time of 1.19209e-06 on 1 procs for 0 steps with 844 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: 844 ave 844 max 844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6931 ave 6931 max 6931 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: 129896 ave 129896 max 129896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129896 Ave neighs/atom = 153.905 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) = 5.13 | 5.13 | 5.13 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 -3368.1436 -3368.1436 25.79679 107.76688 3.8057481 -3570.8468 -3570.8468 -150.60216 -9858.1435 -703.79478 2.2431719 419.24701 Loop time of 9.53674e-07 on 1 procs for 0 steps with 844 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: 844 ave 844 max 844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6931 ave 6931 max 6931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64948 ave 64948 max 64948 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129896 ave 129896 max 129896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129896 Ave neighs/atom = 153.905 Neighbor list builds = 0 Dangerous builds = 0 844 -3368.14355088556 eV 2.24317188897713 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00