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 -40.706 0) to (40.702 40.706 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.43289 4.43289 4.05 Created 406 atoms create_atoms CPU = 0.000251055 secs 406 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.43289 4.43289 4.05 Created 406 atoms create_atoms CPU = 8.98838e-05 secs 406 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 = 12 24 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 16 atoms, new total = 796 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 = 12 24 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) = 11.56 | 11.56 | 11.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2635.998 0 -2635.998 6365.7359 242 0 -2663.2881 0 -2663.2881 -4922.7295 Loop time of 4.58161 on 1 procs for 242 steps with 796 atoms 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2635.99799389 -2663.28807271 -2663.28807271 Force two-norm initial, final = 35.9673 1.36244e-05 Force max component initial, final = 12.0075 1.60991e-06 Final line search alpha, max atom move = 1 1.60991e-06 Iterations, force evaluations = 242 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5541 | 4.5541 | 4.5541 | 0.0 | 99.40 Neigh | 0.0023861 | 0.0023861 | 0.0023861 | 0.0 | 0.05 Comm | 0.014689 | 0.014689 | 0.014689 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01041 | | | 0.23 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4814 ave 4814 max 4814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31472 ave 31472 max 31472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62944 ave 62944 max 62944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62944 Ave neighs/atom = 79.0754 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 : 242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.58 | 11.58 | 11.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 242 0 -2663.2881 0 -2663.2881 -4922.7295 13420.209 924 0 -2663.3348 0 -2663.3348 -2339.7728 13372.669 Loop time of 12.9114 on 1 procs for 682 steps with 796 atoms 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2663.28807271 -2663.33478579 -2663.33478579 Force two-norm initial, final = 34.8999 4.47662e-05 Force max component initial, final = 27.7473 1.0943e-05 Final line search alpha, max atom move = 1 1.0943e-05 Iterations, force evaluations = 682 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.708 | 12.708 | 12.708 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039114 | 0.039114 | 0.039114 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1638 | | | 1.27 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31506 ave 31506 max 31506 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63012 ave 63012 max 63012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63012 Ave neighs/atom = 79.1608 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 = 12 24 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) = 10.45 | 10.45 | 10.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2663.3348 0 -2663.3348 -2339.7728 Loop time of 1.19209e-06 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31578 ave 31578 max 31578 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63156 ave 63156 max 63156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63156 Ave neighs/atom = 79.3417 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) = 10.45 | 10.45 | 10.45 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 -2663.3348 -2663.3348 40.669228 81.41207 4.0389026 -2339.7728 -2339.7728 0.0013100221 -7019.32 0.00034218184 2.593179 206.83842 Loop time of 9.53674e-07 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807 ave 4807 max 4807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31578 ave 31578 max 31578 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63156 ave 63156 max 63156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63156 Ave neighs/atom = 79.3417 Neighbor list builds = 0 Dangerous builds = 0 796 -2663.33478579385 eV 2.59317897046676 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17