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 = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -41.6911 0) to (29.4775 41.6911 5.13137) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2528 5.68466 5.13137 Created 532 atoms create_atoms CPU = 0.000292063 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2528 5.68466 5.13137 Created 532 atoms create_atoms CPU = 0.000193119 secs 532 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 23 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1040 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.016 | 5.016 | 5.016 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4327.9775 0 -4327.9775 -3769.1042 391 0 -4404.7388 0 -4404.7388 -38393.311 Loop time of 2.44106 on 1 procs for 391 steps with 1040 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 = -4327.97749144 -4404.73446558 -4404.73876695 Force two-norm initial, final = 15.2033 0.25595 Force max component initial, final = 2.73963 0.052708 Final line search alpha, max atom move = 1 0.052708 Iterations, force evaluations = 391 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3478 | 2.3478 | 2.3478 | 0.0 | 96.18 Neigh | 0.041847 | 0.041847 | 0.041847 | 0.0 | 1.71 Comm | 0.031189 | 0.031189 | 0.031189 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02023 | | | 0.83 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6243 ave 6243 max 6243 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: 157986 ave 157986 max 157986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157986 Ave neighs/atom = 151.91 Neighbor list builds = 10 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 : 391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.016 | 5.016 | 5.016 Mbytes Step Temp E_pair E_mol TotEng Press Volume 391 0 -4404.7388 0 -4404.7388 -38393.311 12612.397 420 0 -4418.1482 0 -4418.1482 25031.64 12079.416 Loop time of 0.117942 on 1 procs for 29 steps with 1040 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4404.73876695 -4418.14788602 -4418.14823213 Force two-norm initial, final = 823.862 2.30194 Force max component initial, final = 652.168 1.19304 Final line search alpha, max atom move = 0.000310067 0.000369924 Iterations, force evaluations = 29 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11227 | 0.11227 | 0.11227 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004454 | | | 3.78 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6259 ave 6259 max 6259 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: 157920 ave 157920 max 157920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157920 Ave neighs/atom = 151.846 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.155 | 5.155 | 5.155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4418.1482 0 -4418.1482 25031.64 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1040 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: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6454 ave 6454 max 6454 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: 166016 ave 166016 max 166016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166016 Ave neighs/atom = 159.631 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) = 5.155 | 5.155 | 5.155 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 -4418.1482 -4418.1482 29.036416 83.382209 4.9891842 25031.64 25031.64 -155.87397 75291.955 -41.161491 2.3069482 2130.9334 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1040 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 | | 2.146e-06 | | |100.00 Nlocal: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6454 ave 6454 max 6454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83008 ave 83008 max 83008 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 166016 ave 166016 max 166016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166016 Ave neighs/atom = 159.631 Neighbor list builds = 0 Dangerous builds = 0 1040 -4418.14798417847 eV 2.30694822094409 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02