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 -41.3061 0) to (20.651 41.3061 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.76562 4.76562 4.04999 Created 209 atoms create_atoms CPU = 0.000191927 secs 209 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.76562 4.76562 4.04999 Created 209 atoms create_atoms CPU = 6.69956e-05 secs 209 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 = 5 20 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 9 atoms, new total = 409 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 = 5 20 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) = 7.056 | 7.056 | 7.056 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1363.228 0 -1363.228 -1763.5922 204 0 -1368.2809 0 -1368.2809 -7297.1611 Loop time of 0.717816 on 1 procs for 204 steps with 409 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1363.22802212 -1368.280866 -1368.280866 Force two-norm initial, final = 8.38546 3.21739e-06 Force max component initial, final = 2.95013 1.24552e-06 Final line search alpha, max atom move = 1 1.24552e-06 Iterations, force evaluations = 204 399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7042 | 0.7042 | 0.7042 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00894 | 0.00894 | 0.00894 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004672 | | | 0.65 Nlocal: 409 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3996 ave 3996 max 3996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28196 ave 28196 max 28196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28196 Ave neighs/atom = 68.9389 Neighbor list builds = 0 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 : 204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.056 | 7.056 | 7.056 Mbytes Step Temp E_pair E_mol TotEng Press Volume 204 0 -1368.2809 0 -1368.2809 -7297.1611 6909.3828 950 0 -1368.3839 0 -1368.3839 -1677.2892 6859.6261 Loop time of 2.51352 on 1 procs for 746 steps with 409 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 = -1368.280866 -1368.3839392 -1368.3839392 Force two-norm initial, final = 38.4754 4.82981e-08 Force max component initial, final = 30.468 3.4432e-08 Final line search alpha, max atom move = 1 3.4432e-08 Iterations, force evaluations = 746 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3882 | 2.3882 | 2.3882 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029959 | 0.029959 | 0.029959 | 0.0 | 1.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09532 | | | 3.79 Nlocal: 409 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3976 ave 3976 max 3976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28396 ave 28396 max 28396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28396 Ave neighs/atom = 69.4279 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 = 5 20 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) = 6.687 | 6.687 | 6.687 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1368.3839 0 -1368.3839 -1677.2892 Loop time of 1.19209e-06 on 1 procs for 0 steps with 409 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: 409 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3976 ave 3976 max 3976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28401 ave 28401 max 28401 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 = 28401 Ave neighs/atom = 69.4401 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) = 6.687 | 6.687 | 6.687 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 -1368.3839 -1368.3839 20.608603 82.612106 4.0291014 -1677.2892 -1677.2892 -8.0256441e-06 -5031.8675 -7.8666531e-06 2.5547337 391.9467 Loop time of 9.53674e-07 on 1 procs for 0 steps with 409 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: 409 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3976 ave 3976 max 3976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28401 ave 28401 max 28401 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56802 ave 56802 max 56802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56802 Ave neighs/atom = 138.88 Neighbor list builds = 0 Dangerous builds = 0 409 -1368.38393895463 eV 2.55473365722772 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03