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 -44.4428 0) to (5.13139 44.4428 6.28465) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.13139 5.92522 6.28465 Created 122 atoms create_atoms CPU = 0.000283003 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.13139 5.92522 6.28465 Created 122 atoms create_atoms CPU = 0.000149965 secs 122 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 = 2 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 2 atoms, new total = 242 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 = 2 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) = 4.491 | 4.491 | 4.491 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -945.92643 0 -945.92643 111408.15 365 0 -1018.5377 0 -1018.5377 -6638.7175 Loop time of 0.658925 on 1 procs for 365 steps with 242 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -945.92643235 -1018.53667509 -1018.53767784 Force two-norm initial, final = 104.636 0.0955948 Force max component initial, final = 25.9517 0.0159061 Final line search alpha, max atom move = 1 0.0159061 Iterations, force evaluations = 365 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6335 | 0.6335 | 0.6335 | 0.0 | 96.14 Neigh | 0.0048478 | 0.0048478 | 0.0048478 | 0.0 | 0.74 Comm | 0.015049 | 0.015049 | 0.015049 | 0.0 | 2.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005532 | | | 0.84 Nlocal: 242 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3592 ave 3592 max 3592 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: 36924 ave 36924 max 36924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36924 Ave neighs/atom = 152.579 Neighbor list builds = 5 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 : 365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.493 | 4.493 | 4.493 Mbytes Step Temp E_pair E_mol TotEng Press Volume 365 0 -1018.5377 0 -1018.5377 -6638.7175 2866.4695 379 0 -1018.9288 0 -1018.9288 -1239.3677 2851.3202 Loop time of 0.018106 on 1 procs for 14 steps with 242 atoms 110.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1018.53767784 -1018.92863781 -1018.92880086 Force two-norm initial, final = 50.5445 1.20156 Force max component initial, final = 44.2801 1.14308 Final line search alpha, max atom move = 0.00823459 0.00941277 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016695 | 0.016695 | 0.016695 | 0.0 | 92.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001064 | | | 5.88 Nlocal: 242 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3556 ave 3556 max 3556 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: 37040 ave 37040 max 37040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37040 Ave neighs/atom = 153.058 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 = 2 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) = 4.631 | 4.631 | 4.631 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1018.9288 0 -1018.9288 -1239.3677 Loop time of 1.90735e-06 on 1 procs for 0 steps with 242 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: 242 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3588 ave 3588 max 3588 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: 37120 ave 37120 max 37120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37120 Ave neighs/atom = 153.388 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) = 4.631 | 4.631 | 4.631 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 -1018.9288 -1018.9288 5.0642867 88.885576 6.3342677 -1239.3677 -1239.3677 -21.949496 -3048.7795 -647.37424 2.4120932 520.26941 Loop time of 9.53674e-07 on 1 procs for 0 steps with 242 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: 242 ave 242 max 242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3588 ave 3588 max 3588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18560 ave 18560 max 18560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37120 ave 37120 max 37120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37120 Ave neighs/atom = 153.388 Neighbor list builds = 0 Dangerous builds = 0 242 -1018.92880085741 eV 2.41209315391336 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00