LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.03330186009 Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 region whole block 0 29.362880758094718 -58.72979481804953 58.72979481804953 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -58.7298 0) to (29.3629 58.7298 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 58.72979481804953 INF INF units box lattice fcc 4.03330186009 orient x 7 -2 0 orient y 2 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.98615 4.98615 4.0333 create_atoms 1 region upper Created 426 atoms group upper type 1 426 atoms in group upper mass 1 26.981538 displace_atoms upper move 3.276049450176233 0 0.3333333333333333 region lower block INF INF -58.72979481804953 0.0 INF INF units box lattice fcc 4.03330186009 orient x 7 2 0 orient y -2 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.98615 4.98615 4.0333 create_atoms 2 region lower Created 426 atoms group lower type 2 426 atoms in group lower displace_atoms lower move -3.276049450176233 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mendelev_Srolovitz_AlFe__MO_577453891941_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.01665093004 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 28 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 18 atoms, new total = 834 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 28 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) = 4.926 | 4.926 | 4.926 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2793.5421 0 -2793.5421 -860.54093 209 0 -2801.667 0 -2801.667 -6278.921 Loop time of 1.15835 on 1 procs for 209 steps with 834 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2793.54205935 -2801.66697239 -2801.66697239 Force two-norm initial, final = 15.1612 1.67463e-05 Force max component initial, final = 5.26002 4.09325e-06 Final line search alpha, max atom move = 1 4.09325e-06 Iterations, force evaluations = 209 407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.139 | 1.139 | 1.139 | 0.0 | 98.33 Neigh | 0.0023072 | 0.0023072 | 0.0023072 | 0.0 | 0.20 Comm | 0.009794 | 0.009794 | 0.009794 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007256 | | | 0.63 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6631 ave 6631 max 6631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99373 ave 99373 max 99373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99373 Ave neighs/atom = 119.152 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) = 4.926 | 4.926 | 4.926 Mbytes Step Temp E_pair E_mol TotEng Press Volume 209 0 -2801.667 0 -2801.667 -6278.921 13910.664 1209 0 -2801.9118 0 -2801.9118 -1614.3325 13819.428 Loop time of 5.89091 on 1 procs for 1000 steps with 834 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2801.66697239 -2801.91175199 -2801.91175199 Force two-norm initial, final = 67.1505 0.00229307 Force max component initial, final = 47.8444 0.00201053 Final line search alpha, max atom move = 1 0.00201053 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6459 | 5.6459 | 5.6459 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044692 | 0.044692 | 0.044692 | 0.0 | 0.76 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2003 | | | 3.40 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6681 ave 6681 max 6681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99617 ave 99617 max 99617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99617 Ave neighs/atom = 119.445 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 28 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) = 5.064 | 5.064 | 5.064 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2801.9118 0 -2801.9118 -1614.3325 Loop time of 9.53674e-07 on 1 procs for 0 steps with 834 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: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6686 ave 6686 max 6686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100014 ave 100014 max 100014 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 = 100014 Ave neighs/atom = 119.921 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) = 5.064 | 5.064 | 5.064 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -2801.9118 29.268658 117.45959 4.0197476 -1614.3325 -0.11474847 -4842.6505 -0.23231059 -2801.9118 2.637176 573.18289 Loop time of 0 on 1 procs for 0 steps with 834 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: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6686 ave 6686 max 6686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100014 ave 100014 max 100014 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117216 ave 117216 max 117216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117216 Ave neighs/atom = 140.547 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_031.8908/energy.out -2801.91175198782 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_031.8908/numatoms.out 834 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_031.8908/mindistance.out 2.63717604253296 write_dump all cfg output/dump_031.8908/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_031.8908/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:07