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 = 3.45246 3.45246 3.45246 Created orthogonal box = (0 -52.1345 0) to (36.8622 52.1345 4.88252) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.82035 5.94477 4.88252 Created 916 atoms create_atoms CPU = 0.000488043 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.82035 5.94477 4.88252 Created 916 atoms create_atoms CPU = 0.000377893 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 10 27 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1816 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 = 10 27 2 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) = 6.003 | 6.003 | 6.003 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8130.1409 0 -8130.1409 6134.1228 13 0 -8155.7226 0 -8155.7226 1142.4214 Loop time of 0.166691 on 1 procs for 13 steps with 1816 atoms 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8130.14093098 -8155.71573185 -8155.72263618 Force two-norm initial, final = 44.0767 0.273737 Force max component initial, final = 10.699 0.0440955 Final line search alpha, max atom move = 1 0.0440955 Iterations, force evaluations = 13 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16417 | 0.16417 | 0.16417 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015581 | 0.0015581 | 0.0015581 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000963 | | | 0.58 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11648 ave 11648 max 11648 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: 362064 ave 362064 max 362064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362064 Ave neighs/atom = 199.374 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.003 | 6.003 | 6.003 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -8155.7226 0 -8155.7226 1142.4214 18766.408 14 0 -8155.7289 0 -8155.7289 1381.9704 18765.396 Loop time of 0.024586 on 1 procs for 1 steps with 1816 atoms 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8155.72263618 -8155.72263618 -8155.72888909 Force two-norm initial, final = 20.1739 3.3461 Force max component initial, final = 15.1134 2.52373 Final line search alpha, max atom move = 6.61663e-05 0.000166986 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023789 | 0.023789 | 0.023789 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005958 | | | 2.42 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11648 ave 11648 max 11648 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: 361744 ave 361744 max 361744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361744 Ave neighs/atom = 199.198 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 = 10 27 2 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) = 6.14 | 6.14 | 6.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8155.7289 0 -8155.7289 1381.9704 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11648 ave 11648 max 11648 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: 361760 ave 361760 max 361760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361760 Ave neighs/atom = 199.207 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) = 6.14 | 6.14 | 6.14 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 -8155.7289 -8155.7289 36.877323 104.26904 4.8802603 1381.9704 1381.9704 215.56253 3744.2992 186.04957 2.2712056 666.82993 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11648 ave 11648 max 11648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180880 ave 180880 max 180880 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361760 ave 361760 max 361760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361760 Ave neighs/atom = 199.207 Neighbor list builds = 0 Dangerous builds = 0 1816 -8155.72888909616 eV 2.2712056186962 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00