LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05000464022 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 30.843916417611513 -61.69188283986325 61.69188283986325 0 4.05000464022 units box create_box 2 whole Created orthogonal box = (0 -61.6919 0) to (30.8439 61.6919 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 61.69188283986325 INF INF units box lattice fcc 4.05000464022 orient x 7 -3 0 orient y 3 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.31792 5.31792 4.05 create_atoms 1 region upper Created 466 atoms group upper type 1 466 atoms in group upper mass 1 26.981538 displace_atoms upper move 3.4270978976387587 0 0.3333333333333333 region lower block INF INF -61.69188283986325 0.0 INF INF units box lattice fcc 4.05000464022 orient x 7 3 0 orient y -3 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.31792 5.31792 4.05 create_atoms 2 region lower Created 466 atoms group lower type 2 466 atoms in group lower displace_atoms lower move -3.4270978976387587 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_Farkas_Al__MO_651801486679_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500232011 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 8 30 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 16 atoms, new total = 916 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 8 30 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) = 4.944 | 4.944 | 4.944 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3061.2436 0 -3061.2436 -2116.4261 378 0 -3068.3379 0 -3068.3379 -6092.0011 Loop time of 1.89334 on 1 procs for 378 steps with 916 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 = -3061.2436402 -3068.33792151 -3068.33792151 Force two-norm initial, final = 8.86135 1.1938e-05 Force max component initial, final = 2.04996 3.62457e-06 Final line search alpha, max atom move = 1 3.62457e-06 Iterations, force evaluations = 378 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8567 | 1.8567 | 1.8567 | 0.0 | 98.06 Neigh | 0.0023959 | 0.0023959 | 0.0023959 | 0.0 | 0.13 Comm | 0.019212 | 0.019212 | 0.019212 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01506 | | | 0.80 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108542 ave 108542 max 108542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108542 Ave neighs/atom = 118.496 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) = 4.944 | 4.944 | 4.944 Mbytes Step Temp E_pair E_mol TotEng Press Volume 378 0 -3068.3379 0 -3068.3379 -6092.0011 15412.854 1378 0 -3068.5108 0 -3068.5108 -1113.1545 15314.223 Loop time of 5.23565 on 1 procs for 1000 steps with 916 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3068.33792151 -3068.51081808 -3068.5108182 Force two-norm initial, final = 75.8997 0.0289279 Force max component initial, final = 55.1069 0.0221684 Final line search alpha, max atom move = 0.0258684 0.000573461 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9747 | 4.9747 | 4.9747 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047308 | 0.047308 | 0.047308 | 0.0 | 0.90 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2136 | | | 4.08 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7039 ave 7039 max 7039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108592 ave 108592 max 108592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108592 Ave neighs/atom = 118.55 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 8 30 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) = 5.082 | 5.082 | 5.082 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3068.5108 0 -3068.5108 -1113.1545 Loop time of 9.53674e-07 on 1 procs for 0 steps with 916 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: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108618 ave 108618 max 108618 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 = 108618 Ave neighs/atom = 118.579 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) = 5.082 | 5.082 | 5.082 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3068.5108 30.755172 123.38377 4.0356993 -1113.1545 2.3125912 -3340.5749 -1.201115 -3068.5108 2.4974522 615.01946 Loop time of 9.53674e-07 on 1 procs for 0 steps with 916 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: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7044 ave 7044 max 7044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108618 ave 108618 max 108618 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127480 ave 127480 max 127480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127480 Ave neighs/atom = 139.17 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_046.3972/energy.out -3068.51081819578 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_046.3972/numatoms.out 916 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_046.3972/mindistance.out 2.49745216884011 write_dump all cfg output/dump_046.3972/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_046.3972/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:07