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 = 5.65747 5.65747 4.04999 Created 742 atoms create_atoms CPU = 0.000349045 secs 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65747 5.65747 4.04999 Created 742 atoms create_atoms CPU = 0.0002141 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) = 7.821 | 7.821 | 7.821 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4868.8566 0 -4868.8566 -1680.7356 244 0 -4891.5222 0 -4891.5222 -7465.4893 Loop time of 2.99908 on 1 procs for 244 steps with 1460 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4868.85661336 -4891.52220534 -4891.52220534 Force two-norm initial, final = 15.3901 3.86237e-06 Force max component initial, final = 3.31541 9.26766e-07 Final line search alpha, max atom move = 1 9.26766e-07 Iterations, force evaluations = 244 469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9518 | 2.9518 | 2.9518 | 0.0 | 98.42 Neigh | 0.0038979 | 0.0038979 | 0.0038979 | 0.0 | 0.13 Comm | 0.027335 | 0.027335 | 0.027335 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01603 | | | 0.53 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9484 ave 9484 max 9484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101658 ave 101658 max 101658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101658 Ave neighs/atom = 69.6288 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 : 244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.822 | 7.822 | 7.822 Mbytes Step Temp E_pair E_mol TotEng Press Volume 244 0 -4891.5222 0 -4891.5222 -7465.4893 24580.855 1244 0 -4891.9364 0 -4891.9364 -1368.5375 24389.613 Loop time of 12.9528 on 1 procs for 1000 steps with 1460 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4891.52220534 -4891.93641161 -4891.93641161 Force two-norm initial, final = 149.762 0.00130724 Force max component initial, final = 107.11 0.00117956 Final line search alpha, max atom move = 1 0.00117956 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.492 | 12.492 | 12.492 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10367 | 0.10367 | 0.10367 | 0.0 | 0.80 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3576 | | | 2.76 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9611 ave 9611 max 9611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101678 ave 101678 max 101678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101678 Ave neighs/atom = 69.6425 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) = 7.454 | 7.454 | 7.454 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4891.9364 0 -4891.9364 -1368.5375 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: 9649 ave 9649 max 9649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101726 ave 101726 max 101726 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 = 101726 Ave neighs/atom = 69.6753 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) = 7.454 | 7.454 | 7.454 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 -4891.9364 -4891.9364 54.867937 110.17986 4.0344473 -1368.5375 -1368.5375 0.0064836899 -4105.5417 -0.077188857 2.5687256 702.59728 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9649 ave 9649 max 9649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101726 ave 101726 max 101726 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203452 ave 203452 max 203452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203452 Ave neighs/atom = 139.351 Neighbor list builds = 0 Dangerous builds = 0 1460 -4891.93641075408 eV 2.56872564490005 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16