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 -75.3383 0) to (75.3343 75.3383 4.04999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66096 5.66096 4.04999 Created 1386 atoms create_atoms CPU = 0.000334024 secs 1386 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66096 5.66096 4.04999 Created 1386 atoms create_atoms CPU = 0.000344038 secs 1386 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 = 19 37 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 34 atoms, new total = 2738 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 = 19 37 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) = 14.66 | 14.66 | 14.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9155.6089 0 -9155.6089 -1583.6693 329 0 -9179.6772 0 -9179.6772 -5925.6009 Loop time of 7.51298 on 1 procs for 329 steps with 2738 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9155.60886985 -9179.67724654 -9179.67724654 Force two-norm initial, final = 14.9808 2.07494e-05 Force max component initial, final = 2.42973 4.79711e-06 Final line search alpha, max atom move = 1 4.79711e-06 Iterations, force evaluations = 329 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4022 | 7.4022 | 7.4022 | 0.0 | 98.53 Neigh | 0.0080249 | 0.0080249 | 0.0080249 | 0.0 | 0.11 Comm | 0.063653 | 0.063653 | 0.063653 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03909 | | | 0.52 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15777 ave 15777 max 15777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190972 ave 190972 max 190972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190972 Ave neighs/atom = 69.7487 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 : 329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.66 | 14.66 | 14.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 329 0 -9179.6772 0 -9179.6772 -5925.6009 45971.934 1329 0 -9180.1195 0 -9180.1195 -1323.1281 45701.191 Loop time of 23.8619 on 1 procs for 1000 steps with 2738 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 = -9179.67724654 -9180.11950764 -9180.11950765 Force two-norm initial, final = 210.927 0.000303146 Force max component initial, final = 153.275 0.000193682 Final line search alpha, max atom move = 0.488393 9.45928e-05 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.067 | 23.067 | 23.067 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17313 | 0.17313 | 0.17313 | 0.0 | 0.73 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6218 | | | 2.61 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15782 ave 15782 max 15782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190926 ave 190926 max 190926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190926 Ave neighs/atom = 69.7319 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 = 19 37 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) = 13.54 | 13.54 | 13.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9180.1195 0 -9180.1195 -1323.1281 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15787 ave 15787 max 15787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190986 ave 190986 max 190986 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 = 190986 Ave neighs/atom = 69.7538 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) = 13.54 | 13.54 | 13.54 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 -9180.1195 -9180.1195 75.140317 150.67661 4.0365344 -1323.1281 -1323.1281 -0.0014486563 -3969.3896 0.0067674575 2.4883032 1097.0253 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15787 ave 15787 max 15787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190986 ave 190986 max 190986 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 381972 ave 381972 max 381972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 381972 Ave neighs/atom = 139.508 Neighbor list builds = 0 Dangerous builds = 0 2738 -9180.11950603561 eV 2.48830315959174 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:31