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 -50.7503 0) to (50.7463 50.7503 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.49482 5.49482 4.04999 Created 630 atoms create_atoms CPU = 0.000247955 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.49482 5.49482 4.04999 Created 630 atoms create_atoms CPU = 0.000109911 secs 630 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 = 13 25 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 = 1238 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 = 13 25 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) = 7.362 | 7.362 | 7.362 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4128.2706 0 -4128.2706 -1564.0494 265 0 -4146.1204 0 -4146.1204 -6509.6978 Loop time of 2.43353 on 1 procs for 265 steps with 1238 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 = -4128.2705848 -4146.12044303 -4146.12044303 Force two-norm initial, final = 14.0177 1.29734e-05 Force max component initial, final = 2.462 3.48413e-06 Final line search alpha, max atom move = 1 3.48413e-06 Iterations, force evaluations = 265 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3934 | 2.3934 | 2.3934 | 0.0 | 98.35 Neigh | 0.0031788 | 0.0031788 | 0.0031788 | 0.0 | 0.13 Comm | 0.022979 | 0.022979 | 0.022979 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01395 | | | 0.57 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8267 ave 8267 max 8267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85980 ave 85980 max 85980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85980 Ave neighs/atom = 69.4507 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 : 265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.362 | 7.362 | 7.362 Mbytes Step Temp E_pair E_mol TotEng Press Volume 265 0 -4146.1204 0 -4146.1204 -6509.6978 20860.64 1265 0 -4146.4309 0 -4146.4309 -775.12982 20706.797 Loop time of 9.9289 on 1 procs for 1000 steps with 1238 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 = -4146.12044303 -4146.43089966 -4146.43089971 Force two-norm initial, final = 118.55 0.0257695 Force max component initial, final = 84.2286 0.0213899 Final line search alpha, max atom move = 0.0831695 0.00177899 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5561 | 9.5561 | 9.5561 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082387 | 0.082387 | 0.082387 | 0.0 | 0.83 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2904 | | | 2.92 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8287 ave 8287 max 8287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86086 ave 86086 max 86086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86086 Ave neighs/atom = 69.5363 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 = 13 25 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) = 6.994 | 6.994 | 6.994 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4146.4309 0 -4146.4309 -775.12982 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8287 ave 8287 max 8287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86106 ave 86106 max 86106 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 = 86106 Ave neighs/atom = 69.5525 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) = 6.994 | 6.994 | 6.994 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 -4146.4309 -4146.4309 50.565649 101.50067 4.0344878 -775.12982 -775.12982 1.6491399 -2326.8605 -0.17810491 2.552166 953.61071 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8287 ave 8287 max 8287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86106 ave 86106 max 86106 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172212 ave 172212 max 172212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172212 Ave neighs/atom = 139.105 Neighbor list builds = 0 Dangerous builds = 0 1238 -4146.43089897939 eV 2.55216595522794 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12