LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -77.2899 0) to (44.621 77.2899 6.99714) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58343 5.91258 6.99714 Created 1466 atoms create_atoms CPU = 0.00258279 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.58343 5.91258 6.99714 Created 1466 atoms create_atoms CPU = 0.020432 secs 1466 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 8 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2906 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 8 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 13.69 | 13.69 | 13.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8288.7298 0 -8288.7298 1915.6138 109 0 -8360.384 0 -8360.384 -3906.4633 Loop time of 15.157 on 1 procs for 109 steps with 2906 atoms 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8288.72979216 -8360.37581233 -8360.38401831 Force two-norm initial, final = 42.6273 0.276906 Force max component initial, final = 9.90043 0.023771 Final line search alpha, max atom move = 1 0.023771 Iterations, force evaluations = 109 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.675 | 14.675 | 14.675 | 0.0 | 96.82 Neigh | 0.40285 | 0.40285 | 0.40285 | 0.0 | 2.66 Comm | 0.039589 | 0.039589 | 0.039589 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04007 | | | 0.26 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19199 ave 19199 max 19199 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: 1.14918e+06 ave 1.14918e+06 max 1.14918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1149184 Ave neighs/atom = 395.452 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.69 | 13.69 | 13.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109 0 -8360.384 0 -8360.384 -3906.4633 48262.84 112 0 -8360.4608 0 -8360.4608 -2443.1289 48168.481 Loop time of 0.227563 on 1 procs for 3 steps with 2906 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 = -8360.38401831 -8360.46014105 -8360.46076164 Force two-norm initial, final = 84.6139 0.296418 Force max component initial, final = 81.5482 0.0416359 Final line search alpha, max atom move = 0.000130637 5.43918e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22401 | 0.22401 | 0.22401 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002617 | | | 1.15 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19238 ave 19238 max 19238 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: 1.14849e+06 ave 1.14849e+06 max 1.14849e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1148492 Ave neighs/atom = 395.214 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 8 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 12.82 | 12.82 | 12.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8360.4608 0 -8360.4608 -2443.1289 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2906 atoms 419.4% 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: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19238 ave 19238 max 19238 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: 1.16523e+06 ave 1.16523e+06 max 1.16523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1165232 Ave neighs/atom = 400.975 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) = 12.82 | 12.82 | 12.82 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 -8360.4608 -8360.4608 44.538517 154.57987 6.996394 -2443.1289 -2443.1289 -0.53706743 -7327.465 -1.3847436 2.5733681 1524.9001 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2906 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19238 ave 19238 max 19238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 582616 ave 582616 max 582616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.16523e+06 ave 1.16523e+06 max 1.16523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1165232 Ave neighs/atom = 400.975 Neighbor list builds = 0 Dangerous builds = 0 2906 -8360.46076164141 eV 2.57336811229319 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16