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 = 3.62844 3.62844 3.62844 Created orthogonal box = (0 -47.4517 0) to (22.3672 47.4517 5.13139) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.70889 5.82695 5.13139 Created 459 atoms create_atoms CPU = 0.00039196 secs 459 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.70889 5.82695 5.13139 Created 459 atoms create_atoms CPU = 0.000270844 secs 459 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 6 26 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 907 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 6 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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 | 5 | 5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3730.166 0 -3730.166 24236.978 745 0 -3851.2606 0 -3851.2606 -23527.961 Loop time of 4.20811 on 1 procs for 745 steps with 907 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 = -3730.16601524 -3851.25685208 -3851.26063263 Force two-norm initial, final = 86.6564 0.214204 Force max component initial, final = 18.1204 0.0635272 Final line search alpha, max atom move = 0.715361 0.0454449 Iterations, force evaluations = 745 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0363 | 4.0363 | 4.0363 | 0.0 | 95.92 Neigh | 0.085907 | 0.085907 | 0.085907 | 0.0 | 2.04 Comm | 0.05404 | 0.05404 | 0.05404 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03181 | | | 0.76 Nlocal: 907 ave 907 max 907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6006 ave 6006 max 6006 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: 139074 ave 139074 max 139074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139074 Ave neighs/atom = 153.334 Neighbor list builds = 23 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 : 745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5 | 5 | 5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 745 0 -3851.2606 0 -3851.2606 -23527.961 10892.528 780 0 -3862.2645 0 -3862.2645 -4665.2463 10738.687 Loop time of 0.126532 on 1 procs for 35 steps with 907 atoms 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3851.26063263 -3862.2620999 -3862.26449808 Force two-norm initial, final = 535.69 1.55407 Force max component initial, final = 509.925 0.386646 Final line search alpha, max atom move = 0.000148089 5.72579e-05 Iterations, force evaluations = 35 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12023 | 0.12023 | 0.12023 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004951 | | | 3.91 Nlocal: 907 ave 907 max 907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6006 ave 6006 max 6006 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: 139082 ave 139082 max 139082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139082 Ave neighs/atom = 153.343 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 7 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.139 | 5.139 | 5.139 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3862.2645 0 -3862.2645 -4665.2463 Loop time of 1.90735e-06 on 1 procs for 0 steps with 907 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: 907 ave 907 max 907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6169 ave 6169 max 6169 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: 145028 ave 145028 max 145028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145028 Ave neighs/atom = 159.899 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) = 5.139 | 5.139 | 5.139 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 -3862.2645 -3862.2645 22.821425 94.903333 4.9582334 -4665.2463 -4665.2463 -58.857688 -13923.471 -13.409877 2.2872734 2172.4113 Loop time of 1.90735e-06 on 1 procs for 0 steps with 907 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: 907 ave 907 max 907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6169 ave 6169 max 6169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72514 ave 72514 max 72514 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145028 ave 145028 max 145028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145028 Ave neighs/atom = 159.899 Neighbor list builds = 0 Dangerous builds = 0 907 -3862.26449808247 eV 2.28727337247494 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04