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 = 2.86595 2.86595 2.86595 Created orthogonal box = (0 -45.1359 0) to (27.6382 45.1359 7.02012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45778 4.36772 4.68008 Created 745 atoms create_atoms CPU = 0.00040102 secs 745 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45778 4.36772 4.68008 Created 745 atoms create_atoms CPU = 0.00026989 secs 745 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 = 8 24 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 13 atoms, new total = 1477 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 = 8 24 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) = 5.524 | 5.524 | 5.524 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6115.958 0 -6115.958 38740.674 46 0 -6307.1488 0 -6307.1488 -5245.5135 Loop time of 0.415127 on 1 procs for 46 steps with 1477 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6115.95801743 -6307.14275617 -6307.14879904 Force two-norm initial, final = 292.396 0.284936 Force max component initial, final = 51.946 0.0769602 Final line search alpha, max atom move = 1 0.0769602 Iterations, force evaluations = 46 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40804 | 0.40804 | 0.40804 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040896 | 0.0040896 | 0.0040896 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003 | | | 0.72 Nlocal: 1477 ave 1477 max 1477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 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: 244498 ave 244498 max 244498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244498 Ave neighs/atom = 165.537 Neighbor list builds = 0 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.524 | 5.524 | 5.524 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -6307.1488 0 -6307.1488 -5245.5135 17514.891 49 0 -6307.2751 0 -6307.2751 431.17377 17454.192 Loop time of 0.0305619 on 1 procs for 3 steps with 1477 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6307.14879904 -6307.27500513 -6307.27505251 Force two-norm initial, final = 102.573 0.342644 Force max component initial, final = 74.028 0.0839173 Final line search alpha, max atom move = 0.00102805 8.62712e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029421 | 0.029421 | 0.029421 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009007 | | | 2.95 Nlocal: 1477 ave 1477 max 1477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6929 ave 6929 max 6929 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: 243840 ave 243840 max 243840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243840 Ave neighs/atom = 165.091 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 = 8 24 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) = 5.662 | 5.662 | 5.662 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6307.2751 0 -6307.2751 431.17377 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1477 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: 1477 ave 1477 max 1477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 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: 243936 ave 243936 max 243936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243936 Ave neighs/atom = 165.156 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) = 5.662 | 5.662 | 5.662 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 -6307.2751 -6307.2751 27.587531 90.27186 7.0086524 431.17377 431.17377 2.7384779 1298.4733 -7.6904511 2.2804848 929.67514 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1477 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: 1477 ave 1477 max 1477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121968 ave 121968 max 121968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 243936 ave 243936 max 243936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243936 Ave neighs/atom = 165.156 Neighbor list builds = 0 Dangerous builds = 0 1477 -6307.27505251066 eV 2.28048478848496 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00