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 = 4.04999 4.04999 4.04999 Created orthogonal box = (0 -62.8769 0) to (62.8728 62.8769 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.95678 4.95678 4.04999 Created 965 atoms create_atoms CPU = 0.000347137 secs 965 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.95678 4.95678 4.04999 Created 965 atoms create_atoms CPU = 0.000218153 secs 965 atoms in group lower Displacing atoms ... Reading potential file ./SM_667696763561_000-files/b'AlCu.adp' with DATE: 2011-06-20 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 16 31 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Deleted 26 atoms, new total = 1904 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 16 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.986 | 7.986 | 7.986 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6362.4781 0 -6362.4781 -1612.6263 256 0 -6379.256 0 -6379.256 -6338.0046 Loop time of 3.66282 on 1 procs for 256 steps with 1904 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6362.47813712 -6379.25602145 -6379.25602145 Force two-norm initial, final = 14.1571 1.86505e-05 Force max component initial, final = 2.73858 5.87117e-06 Final line search alpha, max atom move = 1 5.87117e-06 Iterations, force evaluations = 256 495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6073 | 3.6073 | 3.6073 | 0.0 | 98.48 Neigh | 0.0033181 | 0.0033181 | 0.0033181 | 0.0 | 0.09 Comm | 0.032425 | 0.032425 | 0.032425 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01977 | | | 0.54 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11688 ave 11688 max 11688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132265 ave 132265 max 132265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132265 Ave neighs/atom = 69.4669 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 : 256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.986 | 7.986 | 7.986 Mbytes Step Temp E_pair E_mol TotEng Press Volume 256 0 -6379.256 0 -6379.256 -6338.0046 32021.255 1256 0 -6379.6003 0 -6379.6003 -1469.5164 31821.424 Loop time of 15.1086 on 1 procs for 1000 steps with 1904 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6379.25602145 -6379.60032062 -6379.60032063 Force two-norm initial, final = 153.66 0.0145487 Force max component initial, final = 115.238 0.0103274 Final line search alpha, max atom move = 0.525607 0.00542815 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.571 | 14.571 | 14.571 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11828 | 0.11828 | 0.11828 | 0.0 | 0.78 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4196 | | | 2.78 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11701 ave 11701 max 11701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132564 ave 132564 max 132564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132564 Ave neighs/atom = 69.6239 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 16 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton 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, copy from (1) 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) = 7.617 | 7.617 | 7.617 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6379.6003 0 -6379.6003 -1469.5164 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11711 ave 11711 max 11711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132592 ave 132592 max 132592 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132592 Ave neighs/atom = 69.6387 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) = 7.617 | 7.617 | 7.617 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 -6379.6003 -6379.6003 62.718764 125.75375 4.0346065 -1469.5164 -1469.5164 -0.46677574 -4407.5643 -0.51799883 2.4988881 1068.485 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11711 ave 11711 max 11711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132592 ave 132592 max 132592 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265184 ave 265184 max 265184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265184 Ave neighs/atom = 139.277 Neighbor list builds = 0 Dangerous builds = 0 1904 -6379.60031951442 eV 2.49888806835448 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18