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 = 2.81478 2.81478 2.81478 Created orthogonal box = (0 -50.6688 0) to (35.8263 50.6688 3.9807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8653 4.6913 3.9807 Created 649 atoms create_atoms CPU = 0.000534058 secs 649 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8653 4.6913 3.9807 Created 649 atoms create_atoms CPU = 0.000494003 secs 649 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 1295 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.465 | 5.465 | 5.465 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5136.4071 0 -5136.4071 47489.739 49 0 -5322.9145 0 -5322.9145 691.47852 Loop time of 0.403009 on 1 procs for 49 steps with 1295 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5136.40709409 -5322.90951966 -5322.91445397 Force two-norm initial, final = 295.756 0.306246 Force max component initial, final = 84.9426 0.0799025 Final line search alpha, max atom move = 0.538002 0.0429877 Iterations, force evaluations = 49 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39531 | 0.39531 | 0.39531 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049105 | 0.0049105 | 0.0049105 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002792 | | | 0.69 Nlocal: 1295 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9250 ave 9250 max 9250 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: 216386 ave 216386 max 216386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216386 Ave neighs/atom = 167.093 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.465 | 5.465 | 5.465 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -5322.9145 0 -5322.9145 691.47852 14452.132 50 0 -5322.9196 0 -5322.9196 -259.54055 14459.605 Loop time of 0.0183392 on 1 procs for 1 steps with 1295 atoms 109.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5322.91445397 -5322.91445397 -5322.91963893 Force two-norm initial, final = 17.1564 5.78051 Force max component initial, final = 16.9965 5.7185 Final line search alpha, max atom move = 5.88356e-05 0.000336451 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017764 | 0.017764 | 0.017764 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004125 | | | 2.25 Nlocal: 1295 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9260 ave 9260 max 9260 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: 215838 ave 215838 max 215838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215838 Ave neighs/atom = 166.67 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.603 | 5.603 | 5.603 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5322.9196 0 -5322.9196 -259.54055 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1295 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: 1295 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9260 ave 9260 max 9260 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: 215818 ave 215818 max 215818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215818 Ave neighs/atom = 166.655 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) = 5.603 | 5.603 | 5.603 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 -5322.9196 -5322.9196 35.847737 101.33766 3.9803733 -259.54055 -259.54055 -87.027397 -58.015712 -633.57854 2.253474 644.96428 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1295 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: 1295 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9260 ave 9260 max 9260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107909 ave 107909 max 107909 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215818 ave 215818 max 215818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215818 Ave neighs/atom = 166.655 Neighbor list builds = 0 Dangerous builds = 0 1295 -5322.91963893427 eV 2.25347401853277 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00