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 = 3.61115 3.61115 3.61115 Created orthogonal box = (0 -65.0044 0) to (45.9625 65.0044 5.10694) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24182 6.01859 5.10694 Created 1300 atoms create_atoms CPU = 0.00103998 secs 1300 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24182 6.01859 5.10694 Created 1300 atoms create_atoms CPU = 0.000921965 secs 1300 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 18 49 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 16 atoms, new total = 2584 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 18 49 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.832 | 6.832 | 6.832 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10866.298 0 -10866.298 8517.3924 44 0 -10953.552 0 -10953.552 -1514.4335 Loop time of 4.51354 on 1 procs for 44 steps with 2584 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10866.2980016 -10953.5416778 -10953.5522398 Force two-norm initial, final = 75.6887 0.427154 Force max component initial, final = 14.1589 0.0720976 Final line search alpha, max atom move = 1 0.0720976 Iterations, force evaluations = 44 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4896 | 4.4896 | 4.4896 | 0.0 | 99.47 Neigh | 0.01465 | 0.01465 | 0.01465 | 0.0 | 0.32 Comm | 0.0049198 | 0.0049198 | 0.0049198 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004407 | | | 0.10 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8584 ave 8584 max 8584 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: 139416 ave 139416 max 139416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139416 Ave neighs/atom = 53.9536 Neighbor list builds = 1 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.832 | 6.832 | 6.832 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -10953.552 0 -10953.552 -1514.4335 30516.637 45 0 -10953.558 0 -10953.558 -731.12402 30501.978 Loop time of 0.15335 on 1 procs for 1 steps with 2584 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10953.5522398 -10953.5522398 -10953.5579376 Force two-norm initial, final = 24.8813 8.84457 Force max component initial, final = 24.8418 8.81859 Final line search alpha, max atom move = 4.02547e-05 0.00035499 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15272 | 0.15272 | 0.15272 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004785 | | | 0.31 Nlocal: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8620 ave 8620 max 8620 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: 139440 ave 139440 max 139440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139440 Ave neighs/atom = 53.9628 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 18 49 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 6.97 | 6.97 | 6.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10953.558 0 -10953.558 -731.12402 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2584 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: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8620 ave 8620 max 8620 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: 139440 ave 139440 max 139440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139440 Ave neighs/atom = 53.9628 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) = 6.97 | 6.97 | 6.97 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 -10953.558 -10953.558 45.961344 130.00872 5.1046128 -731.12402 -731.12402 463.20227 -2628.9797 -27.594661 2.350939 638.36485 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2584 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: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8620 ave 8620 max 8620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69720 ave 69720 max 69720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139440 ave 139440 max 139440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139440 Ave neighs/atom = 53.9628 Neighbor list builds = 0 Dangerous builds = 0 2584 -10953.5579376171 eV 2.35093902194483 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05