LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05001024902 Lattice spacing in x,y,z = 4.05001 4.05001 4.05001 region whole block 0 61.2877761950232 -61.291826205272216 61.291826205272216 0 4.05001024902 units box create_box 2 whole Created orthogonal box = (0 -61.2918 0) to (61.2878 61.2918 4.05001) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 61.291826205272216 INF INF units box lattice fcc 4.05001024902 orient x 15 -2 0 orient y 2 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.54975 4.54975 4.05001 create_atoms 1 region upper Created 918 atoms group upper type 1 918 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.8097356776897 0 0.3333333333333333 region lower block INF INF -61.291826205272216 0.0 INF INF units box lattice fcc 4.05001024902 orient x 15 2 0 orient y -2 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.54975 4.54975 4.05001 create_atoms 2 region lower Created 918 atoms group lower type 2 918 atoms in group lower displace_atoms lower move -6.8097356776897 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Sturgeon_Laird_Al__MO_120808805541_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02500512451 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 17 33 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 26 atoms, new total = 1810 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 17 33 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) = 5.507 | 5.507 | 5.507 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6104.6027 0 -6104.6027 -398.12744 364 0 -6118.8743 0 -6118.8743 -5911.4277 Loop time of 2.74636 on 1 procs for 364 steps with 1810 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 = -6104.602682 -6118.87426516 -6118.87426516 Force two-norm initial, final = 17.008 2.41642e-05 Force max component initial, final = 4.3022 3.89676e-06 Final line search alpha, max atom move = 1 3.89676e-06 Iterations, force evaluations = 364 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6887 | 2.6887 | 2.6887 | 0.0 | 97.90 Neigh | 0.0040131 | 0.0040131 | 0.0040131 | 0.0 | 0.15 Comm | 0.029152 | 0.029152 | 0.029152 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02448 | | | 0.89 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10855 ave 10855 max 10855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159534 ave 159534 max 159534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159534 Ave neighs/atom = 88.1403 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) = 5.507 | 5.507 | 5.507 Mbytes Step Temp E_pair E_mol TotEng Press Volume 364 0 -6118.8743 0 -6118.8743 -5911.4277 30427.239 1364 0 -6119.2385 0 -6119.2385 -844.43097 30222.644 Loop time of 7.85154 on 1 procs for 1000 steps with 1810 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 = -6118.87426516 -6119.23848096 -6119.23848127 Force two-norm initial, final = 146.028 0.0210638 Force max component initial, final = 111.296 0.0207612 Final line search alpha, max atom move = 0.33193 0.00689127 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.428 | 7.428 | 7.428 | 0.0 | 94.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073459 | 0.073459 | 0.073459 | 0.0 | 0.94 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3501 | | | 4.46 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10845 ave 10845 max 10845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153543 ave 153543 max 153543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153543 Ave neighs/atom = 84.8304 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 = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 17 33 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) = 5.264 | 5.264 | 5.264 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6119.2385 0 -6119.2385 -844.43097 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1810 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: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10855 ave 10855 max 10855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170605 ave 170605 max 170605 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 = 170605 Ave neighs/atom = 94.2569 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) = 5.264 | 5.264 | 5.264 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -6119.2385 60.962086 122.58365 4.0442694 -844.43097 1.0947536 -2534.3022 -0.085439877 -6119.2385 2.6027624 763.68653 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1810 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: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10855 ave 10855 max 10855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170605 ave 170605 max 170605 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203916 ave 203916 max 203916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203916 Ave neighs/atom = 112.661 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_015.1893/energy.out -6119.23848127403 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_015.1893/numatoms.out 1810 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_015.1893/mindistance.out 2.60276238106348 write_dump all cfg output/dump_015.1893/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_015.1893/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:10