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 = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -47.9424 0) to (58.7122 47.9424 9.92417) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.70997 6.1635 6.61611 Created 1694 atoms create_atoms CPU = 0.000812054 secs 1694 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.70997 6.1635 6.61611 Created 1694 atoms create_atoms CPU = 0.000683069 secs 1694 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 15 25 3 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 76 atoms, new total = 3312 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 15 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 6.533 | 6.533 | 6.533 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10970.91 0 -10970.91 10198.151 60 0 -11087.894 0 -11087.894 -4621.5439 Loop time of 1.03476 on 1 procs for 60 steps with 3312 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10970.9104098 -11087.8848714 -11087.8944957 Force two-norm initial, final = 93.2123 0.263461 Force max component initial, final = 10.2627 0.0279199 Final line search alpha, max atom move = 1 0.0279199 Iterations, force evaluations = 60 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99632 | 0.99632 | 0.99632 | 0.0 | 96.28 Neigh | 0.023813 | 0.023813 | 0.023813 | 0.0 | 2.30 Comm | 0.0068951 | 0.0068951 | 0.0068951 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007735 | | | 0.75 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9336 ave 9336 max 9336 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: 437142 ave 437142 max 437142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437142 Ave neighs/atom = 131.987 Neighbor list builds = 2 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.536 | 6.536 | 6.536 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -11087.894 0 -11087.894 -4621.5439 55869.138 63 0 -11088.112 0 -11088.112 -1555.5027 55693.781 Loop time of 0.0552301 on 1 procs for 3 steps with 3312 atoms 108.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11087.8944957 -11088.1108798 -11088.1120004 Force two-norm initial, final = 186.8 0.276782 Force max component initial, final = 154.533 0.0318558 Final line search alpha, max atom move = 0.000110646 3.52473e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053594 | 0.053594 | 0.053594 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001304 | | | 2.36 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9706 ave 9706 max 9706 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: 437240 ave 437240 max 437240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437240 Ave neighs/atom = 132.017 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 15 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 6.674 | 6.674 | 6.674 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11088.112 0 -11088.112 -1555.5027 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9706 ave 9706 max 9706 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: 437282 ave 437282 max 437282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437282 Ave neighs/atom = 132.03 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) = 6.674 | 6.674 | 6.674 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 -11088.112 -11088.112 58.650913 95.884714 9.9033597 -1555.5027 -1555.5027 -0.31378226 -4666.727 0.53263915 2.7426954 2080.2487 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9706 ave 9706 max 9706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218641 ave 218641 max 218641 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437282 ave 437282 max 437282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437282 Ave neighs/atom = 132.03 Neighbor list builds = 0 Dangerous builds = 0 3312 -11088.1120004032 eV 2.74269540005339 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01