LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05000007153 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 38.20762425964192 -76.41929851935537 76.41929851935537 0 4.0500000715299995 units box create_box 2 whole Created orthogonal box = (0 -76.4193 0) to (38.2076 76.4193 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 76.41929851935537 INF INF units box lattice fcc 4.05000007153 orient x 8 -5 0 orient y 5 8 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.58089 5.58089 4.05 create_atoms 1 region upper Created 714 atoms group upper type 1 714 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.245291509425472 0 0.3333333333333333 region lower block INF INF -76.41929851935537 0.0 INF INF units box lattice fcc 4.05000007153 orient x 8 5 0 orient y -5 8 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.58089 5.58089 4.05 create_atoms 2 region lower Created 714 atoms group lower type 2 714 atoms in group lower displace_atoms lower move -4.245291509425472 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500003576 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 40 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 16 atoms, new total = 1412 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 40 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) = 5.04 | 5.04 | 5.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4725.0747 0 -4725.0747 991.28195 264 0 -4739.1056 0 -4739.1056 -1274.2972 Loop time of 1.69782 on 1 procs for 264 steps with 1412 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4725.07472384 -4739.10555782 -4739.10555782 Force two-norm initial, final = 21.1492 1.87945e-05 Force max component initial, final = 5.27182 3.47222e-06 Final line search alpha, max atom move = 1 3.47222e-06 Iterations, force evaluations = 264 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6585 | 1.6585 | 1.6585 | 0.0 | 97.68 Neigh | 0.010001 | 0.010001 | 0.010001 | 0.0 | 0.59 Comm | 0.015515 | 0.015515 | 0.015515 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01384 | | | 0.82 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157603 ave 157603 max 157603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157603 Ave neighs/atom = 111.617 Neighbor list builds = 3 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) = 5.04 | 5.04 | 5.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 264 0 -4739.1056 0 -4739.1056 -1274.2972 23650.379 1264 0 -4739.1211 0 -4739.1211 -90.116806 23614.52 Loop time of 7.644 on 1 procs for 1000 steps with 1412 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4739.10555782 -4739.12109564 -4739.12109565 Force two-norm initial, final = 28.0314 0.00644577 Force max component initial, final = 21.928 0.00346803 Final line search alpha, max atom move = 0.18186 0.000630696 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2224 | 7.2224 | 7.2224 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064821 | 0.064821 | 0.064821 | 0.0 | 0.85 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3568 | | | 4.67 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157686 ave 157686 max 157686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157686 Ave neighs/atom = 111.676 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 40 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) = 5.177 | 5.177 | 5.177 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4739.1211 0 -4739.1211 -90.116806 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1412 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 | | 1.192e-06 | | |100.00 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157735 ave 157735 max 157735 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 = 157735 Ave neighs/atom = 111.71 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) = 5.177 | 5.177 | 5.177 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4739.1211 38.168436 152.8386 4.0480114 -90.116806 0.23505456 -270.72854 0.14306804 -4739.1211 2.610106 779.04778 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1412 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: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157735 ave 157735 max 157735 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185248 ave 185248 max 185248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185248 Ave neighs/atom = 131.195 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_064.0108/energy.out -4739.12109564681 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_064.0108/numatoms.out 1412 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_064.0108/mindistance.out 2.61010603901859 write_dump all cfg output/dump_064.0108/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_064.0108/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:09