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 -55.0899 0) to (55.0859 55.0899 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.06195 5.06195 4.04999 Created 742 atoms create_atoms CPU = 0.000304937 secs 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.06195 5.06195 4.04999 Created 742 atoms create_atoms CPU = 0.000179052 secs 742 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 = 14 27 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 24 atoms, new total = 1460 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 = 14 27 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) = 7.819 | 7.819 | 7.819 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4876.346 0 -4876.346 -1910.1764 329 0 -4889.929 0 -4889.929 -6396.7489 Loop time of 3.94352 on 1 procs for 329 steps with 1460 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 = -4876.34603192 -4889.92898185 -4889.92898185 Force two-norm initial, final = 12.2836 5.82516e-06 Force max component initial, final = 2.72956 1.27764e-06 Final line search alpha, max atom move = 1 1.27764e-06 Iterations, force evaluations = 329 647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8828 | 3.8828 | 3.8828 | 0.0 | 98.46 Neigh | 0.0050941 | 0.0050941 | 0.0050941 | 0.0 | 0.13 Comm | 0.034553 | 0.034553 | 0.034553 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02106 | | | 0.53 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9430 ave 9430 max 9430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101450 ave 101450 max 101450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101450 Ave neighs/atom = 69.4863 Neighbor list builds = 2 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 : 329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.819 | 7.819 | 7.819 Mbytes Step Temp E_pair E_mol TotEng Press Volume 329 0 -4889.929 0 -4889.929 -6396.7489 24580.855 1329 0 -4890.2117 0 -4890.2117 -1404.05 24423.669 Loop time of 11.8482 on 1 procs for 1000 steps with 1460 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 = -4889.92898185 -4890.21169389 -4890.2116939 Force two-norm initial, final = 121.222 0.0133 Force max component initial, final = 93.6261 0.0127412 Final line search alpha, max atom move = 0.96149 0.0122505 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.414 | 11.414 | 11.414 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095608 | 0.095608 | 0.095608 | 0.0 | 0.81 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3389 | | | 2.86 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9450 ave 9450 max 9450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101460 ave 101460 max 101460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101460 Ave neighs/atom = 69.4932 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 = 14 27 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) = 7.451 | 7.451 | 7.451 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4890.2117 0 -4890.2117 -1404.05 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9450 ave 9450 max 9450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101504 ave 101504 max 101504 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 = 101504 Ave neighs/atom = 69.5233 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) = 7.451 | 7.451 | 7.451 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 -4890.2117 -4890.2117 54.967851 110.17986 4.0327372 -1404.05 -1404.05 -0.83402372 -4211.2988 -0.01733562 2.5056419 1027.3135 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9450 ave 9450 max 9450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101504 ave 101504 max 101504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203008 ave 203008 max 203008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203008 Ave neighs/atom = 139.047 Neighbor list builds = 0 Dangerous builds = 0 1460 -4890.21169304109 eV 2.50564190863414 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15