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 -68.973 0) to (68.9689 68.973 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70777 5.70777 4.04999 Created 1162 atoms create_atoms CPU = 0.000458956 secs 1162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70777 5.70777 4.04999 Created 1162 atoms create_atoms CPU = 0.000351906 secs 1162 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 = 17 34 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 32 atoms, new total = 2292 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 = 17 34 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) = 8.113 | 8.113 | 8.113 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7663.9239 0 -7663.9239 -1800.0341 271 0 -7684.5044 0 -7684.5044 -6873.3953 Loop time of 4.79804 on 1 procs for 271 steps with 2292 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 = -7663.92391665 -7684.50436593 -7684.50436593 Force two-norm initial, final = 13.0282 5.87107e-06 Force max component initial, final = 2.31553 1.42829e-06 Final line search alpha, max atom move = 1 1.42829e-06 Iterations, force evaluations = 271 533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7275 | 4.7275 | 4.7275 | 0.0 | 98.53 Neigh | 0.0040169 | 0.0040169 | 0.0040169 | 0.0 | 0.08 Comm | 0.041191 | 0.041191 | 0.041191 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02532 | | | 0.53 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13573 ave 13573 max 13573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159682 ave 159682 max 159682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159682 Ave neighs/atom = 69.6693 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 : 271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.113 | 8.113 | 8.113 Mbytes Step Temp E_pair E_mol TotEng Press Volume 271 0 -7684.5044 0 -7684.5044 -6873.3953 38531.581 1271 0 -7684.9784 0 -7684.9784 -1672.1186 38274.833 Loop time of 18.1136 on 1 procs for 1000 steps with 2292 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 = -7684.50436593 -7684.97838533 -7684.97838534 Force two-norm initial, final = 200.344 0.00951416 Force max component initial, final = 142.066 0.00746035 Final line search alpha, max atom move = 0.182468 0.00136128 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.484 | 17.484 | 17.484 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13817 | 0.13817 | 0.13817 | 0.0 | 0.76 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4911 | | | 2.71 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13608 ave 13608 max 13608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159712 ave 159712 max 159712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159712 Ave neighs/atom = 69.6824 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 = 17 34 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) = 7.745 | 7.745 | 7.745 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7684.9784 0 -7684.9784 -1672.1186 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13593 ave 13593 max 13593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159776 ave 159776 max 159776 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 = 159776 Ave neighs/atom = 69.7103 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) = 7.745 | 7.745 | 7.745 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 -7684.9784 -7684.9784 68.751301 137.94595 4.0357425 -1672.1186 -1672.1186 -0.31130321 -5015.9788 -0.065527358 2.5159358 704.8928 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13593 ave 13593 max 13593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159776 ave 159776 max 159776 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319552 ave 319552 max 319552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319552 Ave neighs/atom = 139.421 Neighbor list builds = 0 Dangerous builds = 0 2292 -7684.97838398876 eV 2.51593581052731 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23