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 -57.5653 0) to (57.5612 57.5653 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69913 5.69913 4.04999 Created 810 atoms create_atoms CPU = 0.000276089 secs 810 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69913 5.69913 4.04999 Created 810 atoms create_atoms CPU = 0.000146866 secs 810 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 28 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 = 1596 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 28 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) = 7.882 | 7.882 | 7.882 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5328.3786 0 -5328.3786 -1575.0103 278 0 -5347.2057 0 -5347.2057 -6007.7951 Loop time of 3.63405 on 1 procs for 278 steps with 1596 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 = -5328.37858876 -5347.20567968 -5347.20567968 Force two-norm initial, final = 14.4215 1.43761e-05 Force max component initial, final = 2.2693 3.94618e-06 Final line search alpha, max atom move = 1 3.94618e-06 Iterations, force evaluations = 278 551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5792 | 3.5792 | 3.5792 | 0.0 | 98.49 Neigh | 0.0027339 | 0.0027339 | 0.0027339 | 0.0 | 0.08 Comm | 0.032421 | 0.032421 | 0.032421 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01973 | | | 0.54 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10159 ave 10159 max 10159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111208 ave 111208 max 111208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111208 Ave neighs/atom = 69.6792 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 : 278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.882 | 7.882 | 7.882 Mbytes Step Temp E_pair E_mol TotEng Press Volume 278 0 -5347.2057 0 -5347.2057 -6007.7951 26839.551 1278 0 -5347.5026 0 -5347.5026 -1079.4272 26669.833 Loop time of 12.9326 on 1 procs for 1000 steps with 1596 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 = -5347.20567968 -5347.50261782 -5347.50261783 Force two-norm initial, final = 132.248 0.00159762 Force max component initial, final = 95.3298 0.000519395 Final line search alpha, max atom move = 0.394894 0.000205106 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.459 | 12.459 | 12.459 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10349 | 0.10349 | 0.10349 | 0.0 | 0.80 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3703 | | | 2.86 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10114 ave 10114 max 10114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111096 ave 111096 max 111096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111096 Ave neighs/atom = 69.609 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 28 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) = 7.513 | 7.513 | 7.513 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5347.5026 0 -5347.5026 -1079.4272 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10114 ave 10114 max 10114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111144 ave 111144 max 111144 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 = 111144 Ave neighs/atom = 69.6391 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) = 7.513 | 7.513 | 7.513 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 -5347.5026 -5347.5026 57.374864 115.13058 4.0374574 -1079.4272 -1079.4272 0.0033204633 -3238.3159 0.031105817 2.5111086 703.83988 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10114 ave 10114 max 10114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111144 ave 111144 max 111144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222288 ave 222288 max 222288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222288 Ave neighs/atom = 139.278 Neighbor list builds = 0 Dangerous builds = 0 1596 -5347.502616887 eV 2.51110864010246 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16