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 = 3.63903 3.63903 3.63903 Created orthogonal box = (0 -54.9518 0) to (38.8542 54.9518 5.14637) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.13487 6.26602 5.14637 Created 916 atoms create_atoms CPU = 0.000468016 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.13487 6.26602 5.14637 Created 916 atoms create_atoms CPU = 0.000409126 secs 916 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 28 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1824 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.977 | 5.977 | 5.977 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6149.7548 0 -6149.7548 22823.504 39 0 -6227.9971 0 -6227.9971 3511.6455 Loop time of 0.466121 on 1 procs for 39 steps with 1824 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6149.75484355 -6227.99265463 -6227.99713573 Force two-norm initial, final = 115.716 0.17242 Force max component initial, final = 24.7494 0.0150936 Final line search alpha, max atom move = 1 0.0150936 Iterations, force evaluations = 39 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45281 | 0.45281 | 0.45281 | 0.0 | 97.14 Neigh | 0.0062611 | 0.0062611 | 0.0062611 | 0.0 | 1.34 Comm | 0.0043097 | 0.0043097 | 0.0043097 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00274 | | | 0.59 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9968 ave 9968 max 9968 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: 320584 ave 320584 max 320584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320584 Ave neighs/atom = 175.759 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.977 | 5.977 | 5.977 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -6227.9971 0 -6227.9971 3511.6455 21976.092 41 0 -6228.0129 0 -6228.0129 1843.8322 22001.511 Loop time of 0.0277131 on 1 procs for 2 steps with 1824 atoms 108.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6227.99713573 -6228.01280681 -6228.01291912 Force two-norm initial, final = 38.2998 0.181221 Force max component initial, final = 28.7225 0.0493048 Final line search alpha, max atom move = 0.000680446 3.35492e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026764 | 0.026764 | 0.026764 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007067 | | | 2.55 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9976 ave 9976 max 9976 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: 320800 ave 320800 max 320800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320800 Ave neighs/atom = 175.877 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 6.115 | 6.115 | 6.115 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6228.0129 0 -6228.0129 1843.8322 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1824 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: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9976 ave 9976 max 9976 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: 320784 ave 320784 max 320784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320784 Ave neighs/atom = 175.868 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) = 6.115 | 6.115 | 6.115 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 -6228.0129 -6228.0129 38.872276 109.90357 5.149923 1843.8322 1843.8322 -2.192281 5537.2817 -3.5929141 2.3655639 643.55567 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1824 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: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9976 ave 9976 max 9976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160392 ave 160392 max 160392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320784 ave 320784 max 320784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320784 Ave neighs/atom = 175.868 Neighbor list builds = 0 Dangerous builds = 0 1824 -6228.01291911563 eV 2.36556393066334 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00