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 = 3.39012 3.39012 3.39012 Created orthogonal box = (0 -51.193 0) to (36.1965 51.193 4.79435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71524 4.93935 4.79435 Created 458 atoms create_atoms CPU = 0.000261068 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71524 4.93935 4.79435 Created 458 atoms create_atoms CPU = 0.000170231 secs 458 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 10 1 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 907 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 10 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 14.96 | 14.96 | 14.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7396.8564 0 -7396.8564 9285468.1 564 0 -33287.554 0 -33287.554 -442104.03 Loop time of 10.0685 on 1 procs for 564 steps with 907 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7396.85643829 -33287.5221496 -33287.5544435 Force two-norm initial, final = 100693 2.6045 Force max component initial, final = 29898.7 0.19495 Final line search alpha, max atom move = 0.141299 0.0275462 Iterations, force evaluations = 564 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1399 | 9.1399 | 9.1399 | 0.0 | 90.78 Neigh | 0.74158 | 0.74158 | 0.74158 | 0.0 | 7.37 Comm | 0.15332 | 0.15332 | 0.15332 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03368 | | | 0.33 Nlocal: 907 ave 907 max 907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25297 ave 25297 max 25297 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: 1.66996e+06 ave 1.66996e+06 max 1.66996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1669964 Ave neighs/atom = 1841.2 Neighbor list builds = 23 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 : 564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.35 | 15.35 | 15.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 564 0 -33287.554 0 -33287.554 -442104.03 17767.959 584 0 -33382.941 0 -33382.941 -382058.22 17689.088 Loop time of 0.191007 on 1 procs for 20 steps with 907 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -33287.5544435 -33382.9376425 -33382.9412708 Force two-norm initial, final = 8408.66 19.8546 Force max component initial, final = 6787.95 11.7925 Final line search alpha, max atom move = 1.79903e-05 0.000212151 Iterations, force evaluations = 20 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18069 | 0.18069 | 0.18069 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030096 | 0.0030096 | 0.0030096 | 0.0 | 1.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007304 | | | 3.82 Nlocal: 907 ave 907 max 907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25239 ave 25239 max 25239 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: 1.66807e+06 ave 1.66807e+06 max 1.66807e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1668066 Ave neighs/atom = 1839.1 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 10 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 14.86 | 14.86 | 14.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -33382.941 0 -33382.941 -382058.22 Loop time of 1.19209e-06 on 1 procs for 0 steps with 907 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 | | 1.192e-06 | | |100.00 Nlocal: 907 ave 907 max 907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25339 ave 25339 max 25339 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: 1.68223e+06 ave 1.68223e+06 max 1.68223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1682234 Ave neighs/atom = 1854.72 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) = 14.86 | 14.86 | 14.86 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 -33382.941 -33382.941 35.569749 102.38606 4.8571759 -382058.22 -382058.22 -1049.6041 -1144574.2 -550.85519 2.93954 7735.302 Loop time of 1.19209e-06 on 1 procs for 0 steps with 907 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 | | 1.192e-06 | | |100.00 Nlocal: 907 ave 907 max 907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25339 ave 25339 max 25339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 841117 ave 841117 max 841117 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68223e+06 ave 1.68223e+06 max 1.68223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1682234 Ave neighs/atom = 1854.72 Neighbor list builds = 0 Dangerous builds = 0 907 -33382.9412707597 eV 2.93954001363573 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10