LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04527051747 Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 region whole block 0 59.72770342122337 -59.73174869174084 59.73174869174084 0 4.0452705174700005 units box create_box 2 whole Created orthogonal box = (0 -59.7317 0) to (59.7277 59.7317 4.04527) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 59.73174869174084 INF INF units box lattice fcc 4.04527051747 orient x 13 -7 0 orient y 7 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.47961 5.47961 4.04527 create_atoms 1 region upper Created 874 atoms group upper type 1 874 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.64417037710503 0 0.3333333333333333 region lower block INF INF -59.73174869174084 0.0 INF INF units box lattice fcc 4.04527051747 orient x 13 7 0 orient y -7 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.47961 5.47961 4.04527 create_atoms 2 region lower Created 874 atoms group lower type 2 874 atoms in group lower displace_atoms lower move -6.64417037710503 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Asta_AlMg__MO_658278549784_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02263525874 all all Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 13 26 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 kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Deleted 26 atoms, new total = 1722 min_style cg minimize 1e-15 1e-15 5000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 13 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Per MPI rank memory allocation (min/avg/max) = 5.935 | 5.935 | 5.935 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5842.8667 0 -5842.8667 -1553.6 260 0 -5856.6786 0 -5856.6786 -5375.2645 Loop time of 3.61589 on 1 procs for 260 steps with 1722 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5842.86674343 -5856.6786413 -5856.6786413 Force two-norm initial, final = 16.6661 1.27588e-05 Force max component initial, final = 3.90277 1.8394e-06 Final line search alpha, max atom move = 1 1.8394e-06 Iterations, force evaluations = 260 511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5691 | 3.5691 | 3.5691 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028749 | 0.028749 | 0.028749 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.018 | | | 0.50 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14016 ave 14016 max 14016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327720 ave 327720 max 327720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327720 Ave neighs/atom = 190.314 Neighbor list builds = 0 Dangerous builds = 0 fix 1 all box/relax x 0.0 z 0.0 couple none vmax 0.001 minimize 1.0e-25 1.0e-25 1000 10000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Per MPI rank memory allocation (min/avg/max) = 5.935 | 5.935 | 5.935 Mbytes Step Temp E_pair E_mol TotEng Press Volume 260 0 -5856.6786 0 -5856.6786 -5375.2645 28864.139 1260 0 -5856.9587 0 -5856.9587 -833.58879 28697.993 Loop time of 13.9478 on 1 procs for 1000 steps with 1722 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5856.6786413 -5856.95866861 -5856.95866863 Force two-norm initial, final = 130.805 0.0195887 Force max component initial, final = 102.371 0.0122232 Final line search alpha, max atom move = 0.109074 0.00133324 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.477 | 13.477 | 13.477 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094521 | 0.094521 | 0.094521 | 0.0 | 0.68 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3758 | | | 2.69 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308876 ave 308876 max 308876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308876 Ave neighs/atom = 179.37 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 compute csym all centro/atom fcc compute csymsum all reduce sum c_csym compute eng all pe/atom compute eatoms all reduce sum c_eng compute distance all pair/local dist compute mindist all reduce min c_distance reset_timestep 0 run 0 WARNING: No fixes defined, atoms won't move (../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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 13 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff 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 attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 6.073 | 6.073 | 6.073 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5856.9587 0 -5856.9587 -833.58879 Loop time of 0 on 1 procs for 0 steps with 1722 atoms 0.0% CPU use with 1 MPI tasks x no 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 | | 0 | | | 0.00 Nlocal: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 317350 ave 317350 max 317350 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 = 317350 Ave neighs/atom = 184.292 Neighbor list builds = 0 Dangerous builds = 0 thermo 0 thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms c_mindist c_csymsum run 0 WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) Per MPI rank memory allocation (min/avg/max) = 6.073 | 6.073 | 6.073 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5856.9587 59.623441 119.4635 4.0290185 -833.58879 0.36393225 -2501.81 0.67966834 -5856.9587 2.5128436 1001.4787 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1722 atoms 0.0% CPU use with 1 MPI tasks x no 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: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14052 ave 14052 max 14052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 317350 ave 317350 max 317350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 369764 ave 369764 max 369764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369764 Ave neighs/atom = 214.729 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_056.6015/energy.out -5856.95866862703 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_056.6015/numatoms.out 1722 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_056.6015/mindistance.out 2.51284360444162 write_dump all cfg output/dump_056.6015/dump_post.cfg mass type xs ys zs id type xs ys zs c_csym c_eng modify element Al Al print "This indicates that LAMMPS ran successfully" file output/dump_056.6015/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:17