LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -67.0435 0) to (67.0394 67.0435 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.38273 5.38273 4.05 Created 1098 atoms create_atoms CPU = 0.000313044 secs 1098 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.38273 5.38273 4.05 Created 1098 atoms create_atoms CPU = 0.000185966 secs 1098 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 ghost atom cutoff = 7 binsize = 3.5, bins = 20 39 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 28 atoms, new total = 2168 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 ghost atom cutoff = 7 binsize = 3.5, bins = 20 39 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 14.69 | 14.69 | 14.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7221.6923 0 -7221.6923 3282.5969 428 0 -7260.4722 0 -7260.4722 -3116.4996 Loop time of 18.2035 on 1 procs for 428 steps with 2168 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 = -7221.69232432 -7260.47217048 -7260.47217048 Force two-norm initial, final = 50.9601 1.58526e-05 Force max component initial, final = 12.0874 3.57868e-06 Final line search alpha, max atom move = 1 3.57868e-06 Iterations, force evaluations = 428 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.107 | 18.107 | 18.107 | 0.0 | 99.47 Neigh | 0.004288 | 0.004288 | 0.004288 | 0.0 | 0.02 Comm | 0.054395 | 0.054395 | 0.054395 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03815 | | | 0.21 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10794 ave 10794 max 10794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85156 ave 85156 max 85156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170312 ave 170312 max 170312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170312 Ave neighs/atom = 78.5572 Neighbor list builds = 1 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 : 428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.72 | 14.72 | 14.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 428 0 -7260.4722 0 -7260.4722 -3116.4996 36405.878 1428 0 -7260.605 0 -7260.605 -416.72143 36275.235 Loop time of 43.5169 on 1 procs for 1000 steps with 2168 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7260.47217048 -7260.60496768 -7260.6049677 Force two-norm initial, final = 98.5977 0.0122774 Force max component initial, final = 78.07 0.00801124 Final line search alpha, max atom move = 0.0482876 0.000386843 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.978 | 42.978 | 42.978 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11266 | 0.11266 | 0.11266 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4258 | | | 0.98 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10422 ave 10422 max 10422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85026 ave 85026 max 85026 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170052 ave 170052 max 170052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170052 Ave neighs/atom = 78.4373 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 20 39 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.6 | 13.6 | 13.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7260.605 0 -7260.605 -416.72143 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10537 ave 10537 max 10537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85552 ave 85552 max 85552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171104 ave 171104 max 171104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171104 Ave neighs/atom = 78.9225 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.6 | 13.6 | 13.6 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 -7260.605 -7260.605 66.981176 134.08692 4.0389739 -416.72143 -416.72143 0.353527 -1250.6271 0.10930265 2.4791554 1168.9318 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10537 ave 10537 max 10537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85552 ave 85552 max 85552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171104 ave 171104 max 171104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171104 Ave neighs/atom = 78.9225 Neighbor list builds = 0 Dangerous builds = 0 2168 -7260.60496769785 eV 2.47915535400037 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:01