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 34.69577450066223 -69.39558230318455 69.39558230318455 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -69.3956 0) to (34.6958 69.3956 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 69.39558230318455 INF INF units box lattice fcc 4.03330186009 orient x 7 -5 0 orient y 5 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.62634 5.62634 4.0333 create_atoms 1 region upper Created 594 atoms group upper type 1 594 atoms in group upper mass 1 26.981538 displace_atoms upper move 3.871046370169182 0 0.3333333333333333 region lower block INF INF -69.39558230318455 0.0 INF INF units box lattice fcc 4.03330186009 orient x 7 5 0 orient y -5 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.62634 5.62634 4.0333 create_atoms 2 region lower Created 594 atoms group lower type 2 594 atoms in group lower displace_atoms lower move -3.871046370169182 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 = 9 33 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 = 1170 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 = 9 33 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) = 5.011 | 5.011 | 5.011 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3920.2143 0 -3920.2143 -181.17881 423 0 -3932.9435 0 -3932.9435 -5268.0102 Loop time of 3.3818 on 1 procs for 423 steps with 1170 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3920.2143413 -3932.94350071 -3932.94350071 Force two-norm initial, final = 18.2163 5.58012e-06 Force max component initial, final = 6.15663 1.01848e-06 Final line search alpha, max atom move = 1 1.01848e-06 Iterations, force evaluations = 423 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3206 | 3.3206 | 3.3206 | 0.0 | 98.19 Neigh | 0.012099 | 0.012099 | 0.012099 | 0.0 | 0.36 Comm | 0.028976 | 0.028976 | 0.028976 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02011 | | | 0.59 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9289 ave 9289 max 9289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140715 ave 140715 max 140715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140715 Ave neighs/atom = 120.269 Neighbor list builds = 3 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) = 5.016 | 5.016 | 5.016 Mbytes Step Temp E_pair E_mol TotEng Press Volume 423 0 -3932.9435 0 -3932.9435 -5268.0102 19422.232 1423 0 -3933.0684 0 -3933.0684 -1539.3462 19329.646 Loop time of 8.64093 on 1 procs for 1000 steps with 1170 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3932.94350071 -3933.06841061 -3933.06841061 Force two-norm initial, final = 72.485 0.00301839 Force max component initial, final = 54.7307 0.00199645 Final line search alpha, max atom move = 0.576455 0.00115086 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3168 | 8.3168 | 8.3168 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058037 | 0.058037 | 0.058037 | 0.0 | 0.67 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2661 | | | 3.08 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8898 ave 8898 max 8898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140257 ave 140257 max 140257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140257 Ave neighs/atom = 119.878 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 = 9 33 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) = 5.152 | 5.152 | 5.152 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3933.0684 0 -3933.0684 -1539.3462 Loop time of 0 on 1 procs for 0 steps with 1170 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: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8928 ave 8928 max 8928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140561 ave 140561 max 140561 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 = 140561 Ave neighs/atom = 120.138 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) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3933.0684 34.632112 138.79116 4.0214539 -1539.3462 -0.16517642 -4617.7894 -0.084074055 -3933.0684 2.5144353 437.548 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1170 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: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8928 ave 8928 max 8928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140561 ave 140561 max 140561 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165376 ave 165376 max 165376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165376 Ave neighs/atom = 141.347 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_071.0754/energy.out -3933.06841060975 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_071.0754/numatoms.out 1170 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_071.0754/mindistance.out 2.51443533880198 write_dump all cfg output/dump_071.0754/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_071.0754/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:12