LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05152635574 Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 region whole block 0 48.78683780111289 -48.790889327468626 48.790889327468626 0 4.05152635574 units box create_box 2 whole Created orthogonal box = (0 -48.7909 0) to (48.7868 48.7909 4.05153) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 48.790889327468626 INF INF units box lattice fcc 4.05152635574 orient x 9 -8 0 orient y 8 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71984 5.71984 4.05153 create_atoms 1 region upper Created 582 atoms group upper type 1 582 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.418717560456534 0 0.3333333333333333 region lower block INF INF -48.790889327468626 0.0 INF INF units box lattice fcc 4.05152635574 orient x 9 8 0 orient y -8 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.71984 5.71984 4.05153 create_atoms 2 region lower Created 582 atoms group lower type 2 582 atoms in group lower displace_atoms lower move -5.418717560456534 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_Mehl_NiAl__MO_109933561507_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02576317787 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 13 25 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 20 atoms, new total = 1144 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 13 25 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) = 4.964 | 4.964 | 4.964 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3791.1014 0 -3791.1014 9636.8728 222 0 -3831.6122 0 -3831.6122 -5868.527 Loop time of 1.74966 on 1 procs for 222 steps with 1144 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3791.10137438 -3831.61222815 -3831.61222815 Force two-norm initial, final = 65.2263 1.26079e-05 Force max component initial, final = 13.8036 2.52008e-06 Final line search alpha, max atom move = 1 2.52008e-06 Iterations, force evaluations = 222 439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7194 | 1.7194 | 1.7194 | 0.0 | 98.27 Neigh | 0.0066669 | 0.0066669 | 0.0066669 | 0.0 | 0.38 Comm | 0.012453 | 0.012453 | 0.012453 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01116 | | | 0.64 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129470 ave 129470 max 129470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129470 Ave neighs/atom = 113.173 Neighbor list builds = 1 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) = 4.964 | 4.964 | 4.964 Mbytes Step Temp E_pair E_mol TotEng Press Volume 222 0 -3831.6122 0 -3831.6122 -5868.527 19288.127 540 0 -3831.7122 0 -3831.7122 -2616.7483 19222.67 Loop time of 3.09369 on 1 procs for 318 steps with 1144 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3831.61222815 -3831.71220964 -3831.71220964 Force two-norm initial, final = 63.6648 0.00400799 Force max component initial, final = 56.974 0.00330176 Final line search alpha, max atom move = 0.277036 0.000914706 Iterations, force evaluations = 318 633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9599 | 2.9599 | 2.9599 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031016 | 0.031016 | 0.031016 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1028 | | | 3.32 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7616 ave 7616 max 7616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129391 ave 129391 max 129391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129391 Ave neighs/atom = 113.104 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 13 25 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) = 5.102 | 5.102 | 5.102 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3831.7122 0 -3831.7122 -2616.7483 Loop time of 0 on 1 procs for 0 steps with 1144 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7616 ave 7616 max 7616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129437 ave 129437 max 129437 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 = 129437 Ave neighs/atom = 113.144 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) = 5.102 | 5.102 | 5.102 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3831.7122 48.796938 97.581779 4.0369412 -2616.7483 -0.012140858 -7849.9586 -0.27420502 -3831.7122 2.5869681 395.91671 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1144 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7616 ave 7616 max 7616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129437 ave 129437 max 129437 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152108 ave 152108 max 152108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152108 Ave neighs/atom = 132.962 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_083.2671/energy.out -3831.71220964418 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_083.2671/numatoms.out 1144 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_083.2671/mindistance.out 2.58696814666702 write_dump all cfg output/dump_083.2671/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_083.2671/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:04