LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04969653487 Lattice spacing in x,y,z = 4.0497 4.0497 4.0497 region whole block 0 39.88488531236105 -79.77382032125696 79.77382032125696 0 4.04969653487 units box create_box 2 whole Created orthogonal box = (0 -79.7738 0) to (39.8849 79.7738 4.0497) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 79.77382032125696 INF INF units box lattice fcc 4.04969653487 orient x 9 -4 0 orient y 4 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.3454 5.3454 4.0497 create_atoms 1 region upper Created 778 atoms group upper type 1 778 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.431986010808247 0 0.3333333333333333 region lower block INF INF -79.77382032125696 0.0 INF INF units box lattice fcc 4.04969653487 orient x 9 4 0 orient y -4 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.3454 5.3454 4.0497 create_atoms 2 region lower Created 778 atoms group lower type 2 778 atoms in group lower displace_atoms lower move -4.431986010808247 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Vailhe_Farkas_CoAl__MO_284963179498_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02484826743 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 11 42 2 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 14 atoms, new total = 1542 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 11 42 2 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) = 5.085 | 5.085 | 5.085 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5155.8386 0 -5155.8386 5414.153 448 0 -5186.5166 0 -5186.5166 -835.60143 Loop time of 3.22128 on 1 procs for 448 steps with 1542 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5155.83862688 -5186.51660084 -5186.51660084 Force two-norm initial, final = 50.5448 1.56137e-05 Force max component initial, final = 13.3825 1.57458e-06 Final line search alpha, max atom move = 1 1.57458e-06 Iterations, force evaluations = 448 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1488 | 3.1488 | 3.1488 | 0.0 | 97.75 Neigh | 0.0086792 | 0.0086792 | 0.0086792 | 0.0 | 0.27 Comm | 0.03578 | 0.03578 | 0.03578 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02802 | | | 0.87 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10087 ave 10087 max 10087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167075 ave 167075 max 167075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167075 Ave neighs/atom = 108.35 Neighbor list builds = 2 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) = 5.085 | 5.085 | 5.085 Mbytes Step Temp E_pair E_mol TotEng Press Volume 448 0 -5186.5166 0 -5186.5166 -835.60143 25770.403 605 0 -5186.5266 0 -5186.5266 163.36447 25741.353 Loop time of 1.23772 on 1 procs for 157 steps with 1542 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5186.51660084 -5186.52657048 -5186.52657048 Force two-norm initial, final = 24.7709 0.00536018 Force max component initial, final = 19.0398 0.00331602 Final line search alpha, max atom move = 0.475486 0.00157672 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1709 | 1.1709 | 1.1709 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0116 | 0.0116 | 0.0116 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05525 | | | 4.46 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9618 ave 9618 max 9618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170698 ave 170698 max 170698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170698 Ave neighs/atom = 110.699 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 11 42 2 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) = 5.22 | 5.22 | 5.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5186.5266 0 -5186.5266 163.36447 Loop time of 0 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9669 ave 9669 max 9669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171010 ave 171010 max 171010 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 = 171010 Ave neighs/atom = 110.901 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) = 5.22 | 5.22 | 5.22 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5186.5266 39.852216 159.54764 4.0484475 163.36447 0.1853175 490.11442 -0.20632982 -5186.5266 2.6128093 740.52331 Loop time of 0 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9669 ave 9669 max 9669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171010 ave 171010 max 171010 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201060 ave 201060 max 201060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201060 Ave neighs/atom = 130.389 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_047.9250/energy.out -5186.52657048314 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_047.9250/numatoms.out 1542 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_047.9250/mindistance.out 2.61280928989886 write_dump all cfg output/dump_047.9250/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_047.9250/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:04