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 = 4.06627 4.06627 4.06627 Created orthogonal box = (0 -71.9437 0) to (71.9396 71.9437 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74598 5.74598 4.06627 Created 1254 atoms create_atoms CPU = 0.000320911 secs 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74598 5.74598 4.06627 Created 1254 atoms create_atoms CPU = 0.000226021 secs 1254 atoms in group lower Displacing atoms ... Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 24 47 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 32 atoms, new total = 2476 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 24 47 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 15.97 | 15.97 | 15.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8264.8967 0 -8264.8967 -9279.5013 266 0 -8297.7656 0 -8297.7656 -14799.13 Loop time of 126.422 on 1 procs for 266 steps with 2476 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8264.89665575 -8297.76560156 -8297.76560156 Force two-norm initial, final = 9.25721 0.00597134 Force max component initial, final = 1.46812 0.0016875 Final line search alpha, max atom move = 0.000244141 4.11987e-07 Iterations, force evaluations = 266 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.28 | 126.28 | 126.28 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10258 | 0.10258 | 0.10258 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03572 | | | 0.03 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132768 ave 132768 max 132768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132768 Ave neighs/atom = 53.622 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 : 266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.99 | 15.99 | 15.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 266 0 -8297.7656 0 -8297.7656 -14799.13 42090.809 1266 0 -8300.3314 0 -8300.3314 -5125.885 41546.473 Loop time of 292.566 on 1 procs for 1000 steps with 2476 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 = -8297.76560156 -8300.33141653 -8300.33141657 Force two-norm initial, final = 438.533 0.0249042 Force max component initial, final = 391.154 0.0170277 Final line search alpha, max atom move = 0.0442835 0.000754048 Iterations, force evaluations = 1000 1989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.68 | 291.68 | 291.68 | 0.0 | 99.70 Neigh | 0.039495 | 0.039495 | 0.039495 | 0.0 | 0.01 Comm | 0.2229 | 0.2229 | 0.2229 | 0.0 | 0.08 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6194 | | | 0.21 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25366 ave 25366 max 25366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134208 ave 134208 max 134208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134208 Ave neighs/atom = 54.2036 Neighbor list builds = 1 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 23 47 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.62 | 14.62 | 14.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8300.3314 0 -8300.3314 -5125.885 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25361 ave 25361 max 25361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134192 ave 134192 max 134192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134192 Ave neighs/atom = 54.1971 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) = 14.62 | 14.62 | 14.62 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 -8300.3314 -8300.3314 70.997197 143.88743 4.066962 -5125.885 -5125.885 0.60319129 -15378.915 0.65676052 2.4983947 290.82871 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25361 ave 25361 max 25361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67096 ave 67096 max 67096 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134192 ave 134192 max 134192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134192 Ave neighs/atom = 54.1971 Neighbor list builds = 0 Dangerous builds = 0 2476 -8300.33141656678 eV 2.49839470722796 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:06:59