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 = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -40.8154 0) to (28.858 40.8154 5.71473) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.09259 6.40178 5.71473 Created 410 atoms create_atoms CPU = 0.000209093 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.09259 6.40178 5.71473 Created 410 atoms create_atoms CPU = 0.000118017 secs 410 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 6 17 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 804 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 6 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.376 | 5.376 | 5.376 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3108.9288 0 -3108.9288 3755.6937 51 0 -3129.8352 0 -3129.8352 -4805.2503 Loop time of 0.437025 on 1 procs for 51 steps with 804 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3108.92884745 -3129.83315116 -3129.83522433 Force two-norm initial, final = 25.0867 0.123647 Force max component initial, final = 7.73625 0.0308652 Final line search alpha, max atom move = 1 0.0308652 Iterations, force evaluations = 51 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42211 | 0.42211 | 0.42211 | 0.0 | 96.59 Neigh | 0.0093987 | 0.0093987 | 0.0093987 | 0.0 | 2.15 Comm | 0.00352 | 0.00352 | 0.00352 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002001 | | | 0.46 Nlocal: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6783 ave 6783 max 6783 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: 196532 ave 196532 max 196532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196532 Ave neighs/atom = 244.443 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -3129.8352 0 -3129.8352 -4805.2503 13462.199 55 0 -3129.9411 0 -3129.9411 -601.49483 13393.106 Loop time of 0.042922 on 1 procs for 4 steps with 804 atoms 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3129.83522433 -3129.94058345 -3129.94111413 Force two-norm initial, final = 57.5889 0.144265 Force max component initial, final = 42.1983 0.0229921 Final line search alpha, max atom move = 0.000568411 1.3069e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041788 | 0.041788 | 0.041788 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008652 | | | 2.02 Nlocal: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6783 ave 6783 max 6783 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: 196888 ave 196888 max 196888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196888 Ave neighs/atom = 244.886 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 6 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.514 | 5.514 | 5.514 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3129.9411 0 -3129.9411 -601.49483 Loop time of 2.14577e-06 on 1 procs for 0 steps with 804 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: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6810 ave 6810 max 6810 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: 197080 ave 197080 max 197080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197080 Ave neighs/atom = 245.124 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) = 5.514 | 5.514 | 5.514 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 -3129.9411 -3129.9411 28.768125 81.630796 5.7031624 -601.49483 -601.49483 0.39892829 -1802.8951 -1.9882873 2.5990226 615.7152 Loop time of 1.90735e-06 on 1 procs for 0 steps with 804 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: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6810 ave 6810 max 6810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98540 ave 98540 max 98540 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197080 ave 197080 max 197080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197080 Ave neighs/atom = 245.124 Neighbor list builds = 0 Dangerous builds = 0 804 -3129.94111413498 eV 2.5990226481255 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00