LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999986291 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 54.03373763070293 -54.03778763056584 54.03778763056584 0 4.04999986291 units box create_box 2 whole Created orthogonal box = (0 -54.0378 0) to (54.0337 54.0378 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 54.03778763056584 INF INF units box lattice fcc 4.04999986291 orient x 13 -3 0 orient y 3 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.85697 4.85697 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 6.003748828856851 0 0.3333333333333333 region lower block INF INF -54.03778763056584 0.0 INF INF units box lattice fcc 4.04999986291 orient x 13 3 0 orient y -3 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.85697 4.85697 4.05 create_atoms 2 region lower Created 714 atoms group lower type 2 714 atoms in group lower displace_atoms lower move -6.003748828856851 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_NiAl__MO_101214310689_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499993146 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 25 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 20 atoms, new total = 1408 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 25 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) = 5.428 | 5.428 | 5.428 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4705.1483 0 -4705.1483 -1347.0291 234 0 -4717.1324 0 -4717.1324 -3381.6255 Loop time of 2.09639 on 1 procs for 234 steps with 1408 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4705.148292 -4717.13244736 -4717.13244736 Force two-norm initial, final = 10.67 2.46457e-05 Force max component initial, final = 1.88719 1.59208e-06 Final line search alpha, max atom move = 1 1.59208e-06 Iterations, force evaluations = 234 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0598 | 2.0598 | 2.0598 | 0.0 | 98.26 Neigh | 0.008553 | 0.008553 | 0.008553 | 0.0 | 0.41 Comm | 0.015344 | 0.015344 | 0.015344 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01265 | | | 0.60 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9377 ave 9377 max 9377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206968 ave 206968 max 206968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206968 Ave neighs/atom = 146.994 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) = 5.429 | 5.429 | 5.429 Mbytes Step Temp E_pair E_mol TotEng Press Volume 234 0 -4717.1324 0 -4717.1324 -3381.6255 23650.895 1234 0 -4717.2543 0 -4717.2543 -20.46406 23549.807 Loop time of 9.44776 on 1 procs for 1000 steps with 1408 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4717.13244736 -4717.25427743 -4717.25427743 Force two-norm initial, final = 78.8431 0.00165198 Force max component initial, final = 60.0026 0.00126764 Final line search alpha, max atom move = 1 0.00126764 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1278 | 9.1278 | 9.1278 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058393 | 0.058393 | 0.058393 | 0.0 | 0.62 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2616 | | | 2.77 Nlocal: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206712 ave 206712 max 206712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206712 Ave neighs/atom = 146.812 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 25 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) = 5.566 | 5.566 | 5.566 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4717.2543 0 -4717.2543 -20.46406 Loop time of 0 on 1 procs for 0 steps with 1408 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: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206809 ave 206809 max 206809 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 = 206809 Ave neighs/atom = 146.881 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) = 5.566 | 5.566 | 5.566 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4717.2543 53.948834 108.07558 4.039036 -20.46406 -0.086106702 -61.288011 -0.018061201 -4717.2543 2.5553525 1077.4151 Loop time of 0 on 1 procs for 0 steps with 1408 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: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 206809 ave 206809 max 206809 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244192 ave 244192 max 244192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244192 Ave neighs/atom = 173.432 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_025.9892/energy.out -4717.25427743406 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_025.9892/numatoms.out 1408 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_025.9892/mindistance.out 2.55535248300428 write_dump all cfg output/dump_025.9892/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_025.9892/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:11