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 = 3.615 3.615 3.615 Created orthogonal box = (0 -43.6838 0) to (53.4971 43.6838 8.85491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12986 5.38523 5.90327 Created 1756 atoms create_atoms CPU = 0.000584126 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12986 5.38523 5.90327 Created 1756 atoms create_atoms CPU = 0.000411987 secs 1756 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 16 26 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 3492 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 6.529 | 6.529 | 6.529 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12177.417 0 -12177.417 15886.243 59 0 -12322.575 0 -12322.575 -8.8043141 Loop time of 0.80145 on 1 procs for 59 steps with 3492 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12177.4165669 -12322.5630605 -12322.575184 Force two-norm initial, final = 96.6872 0.352707 Force max component initial, final = 10.9526 0.0318257 Final line search alpha, max atom move = 1 0.0318257 Iterations, force evaluations = 59 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75827 | 0.75827 | 0.75827 | 0.0 | 94.61 Neigh | 0.02937 | 0.02937 | 0.02937 | 0.0 | 3.66 Comm | 0.0062866 | 0.0062866 | 0.0062866 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007522 | | | 0.94 Nlocal: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9627 ave 9627 max 9627 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: 460776 ave 460776 max 460776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460776 Ave neighs/atom = 131.952 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.529 | 6.529 | 6.529 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -12322.575 0 -12322.575 -8.8043141 41387.096 61 0 -12322.589 0 -12322.589 -175.80066 41392.046 Loop time of 0.0386682 on 1 procs for 2 steps with 3492 atoms 103.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12322.575184 -12322.5878748 -12322.5889155 Force two-norm initial, final = 30.4238 0.359798 Force max component initial, final = 26.6425 0.0594908 Final line search alpha, max atom move = 7.83618e-05 4.66181e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037303 | 0.037303 | 0.037303 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001085 | | | 2.81 Nlocal: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9632 ave 9632 max 9632 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: 461070 ave 461070 max 461070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461070 Ave neighs/atom = 132.036 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 6.667 | 6.667 | 6.667 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12322.589 0 -12322.589 -175.80066 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3492 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: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9636 ave 9636 max 9636 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: 461016 ave 461016 max 461016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461016 Ave neighs/atom = 132.021 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) = 6.667 | 6.667 | 6.667 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 -12322.589 -12322.589 53.465651 87.367653 8.8611761 -175.80066 -175.80066 -0.36169689 -524.73592 -2.3043607 2.3627773 1428.2053 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3492 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: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9636 ave 9636 max 9636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230508 ave 230508 max 230508 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461016 ave 461016 max 461016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461016 Ave neighs/atom = 132.021 Neighbor list builds = 0 Dangerous builds = 0 3492 -12322.5889154548 eV 2.36277728778002 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00