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 -49.4405 0) to (49.4365 49.4405 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6404 5.6404 4.04999 Created 597 atoms create_atoms CPU = 0.000306129 secs 597 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6404 5.6404 4.04999 Created 597 atoms create_atoms CPU = 0.000161886 secs 597 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 = 12 24 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 22 atoms, new total = 1172 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 = 12 24 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) = 7.338 | 7.338 | 7.338 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3909.9494 0 -3909.9494 -2268.6975 263 0 -3924.2592 0 -3924.2592 -8900.8693 Loop time of 2.56148 on 1 procs for 263 steps with 1172 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 = -3909.94943046 -3924.25924097 -3924.25924097 Force two-norm initial, final = 11.6557 4.26018e-06 Force max component initial, final = 2.14689 1.00906e-06 Final line search alpha, max atom move = 1 1.00906e-06 Iterations, force evaluations = 263 515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5177 | 2.5177 | 2.5177 | 0.0 | 98.29 Neigh | 0.004257 | 0.004257 | 0.004257 | 0.0 | 0.17 Comm | 0.024954 | 0.024954 | 0.024954 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01455 | | | 0.57 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7943 ave 7943 max 7943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81467 ave 81467 max 81467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81467 Ave neighs/atom = 69.5111 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 : 263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.338 | 7.338 | 7.338 Mbytes Step Temp E_pair E_mol TotEng Press Volume 263 0 -3924.2592 0 -3924.2592 -8900.8693 19797.72 1263 0 -3924.704 0 -3924.704 -1909.8247 19619.574 Loop time of 10.4038 on 1 procs for 1000 steps with 1172 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3924.25924097 -3924.70403771 -3924.70403772 Force two-norm initial, final = 138.149 0.0115959 Force max component initial, final = 101.605 0.0080439 Final line search alpha, max atom move = 0.115861 0.000931977 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.018 | 10.018 | 10.018 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085434 | 0.085434 | 0.085434 | 0.0 | 0.82 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3007 | | | 2.89 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7943 ave 7943 max 7943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81454 ave 81454 max 81454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81454 Ave neighs/atom = 69.5 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 = 12 24 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) = 6.969 | 6.969 | 6.969 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3924.704 0 -3924.704 -1909.8247 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7948 ave 7948 max 7948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81506 ave 81506 max 81506 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 = 81506 Ave neighs/atom = 69.5444 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) = 6.969 | 6.969 | 6.969 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 -3924.704 -3924.704 49.249816 98.881069 4.0287638 -1909.8247 -1909.8247 -0.13931872 -5728.6812 -0.65343842 2.5070909 774.90763 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7948 ave 7948 max 7948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81506 ave 81506 max 81506 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163012 ave 163012 max 163012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163012 Ave neighs/atom = 139.089 Neighbor list builds = 0 Dangerous builds = 0 1172 -3924.70403702978 eV 2.5070909194432 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13