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 53.049803333912024 -53.053836635772115 53.053836635772115 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -53.0538 0) to (53.0498 53.0538 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 53.053836635772115 INF INF units box lattice fcc 4.03330186009 orient x 13 -2 0 orient y 2 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.59969 4.59969 4.0333 create_atoms 1 region upper Created 694 atoms group upper type 1 694 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.918825897084657 0 0.3333333333333333 region lower block INF INF -53.053836635772115 0.0 INF INF units box lattice fcc 4.03330186009 orient x 13 2 0 orient y -2 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.59969 4.59969 4.0333 create_atoms 2 region lower Created 694 atoms group lower type 2 694 atoms in group lower displace_atoms lower move -5.918825897084657 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 = 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 24 atoms, new total = 1364 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 = 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) = 5.035 | 5.035 | 5.035 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4570.4146 0 -4570.4146 -983.42115 211 0 -4581.2028 0 -4581.2028 -5659.571 Loop time of 1.79798 on 1 procs for 211 steps with 1364 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 = -4570.41456189 -4581.20282486 -4581.20282486 Force two-norm initial, final = 19.5608 1.2472e-05 Force max component initial, final = 6.09748 2.43486e-06 Final line search alpha, max atom move = 1 2.43486e-06 Iterations, force evaluations = 211 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7736 | 1.7736 | 1.7736 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01315 | 0.01315 | 0.01315 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01127 | | | 0.63 Nlocal: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9041 ave 9041 max 9041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160188 ave 160188 max 160188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160188 Ave neighs/atom = 117.44 Neighbor list builds = 0 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) = 5.037 | 5.037 | 5.037 Mbytes Step Temp E_pair E_mol TotEng Press Volume 211 0 -4581.2028 0 -4581.2028 -5659.571 22703.421 1211 0 -4581.4098 0 -4581.4098 -1176.9474 22573.548 Loop time of 8.79298 on 1 procs for 1000 steps with 1364 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 = -4581.20282486 -4581.40979358 -4581.40979364 Force two-norm initial, final = 101.31 0.0240274 Force max component initial, final = 71.9593 0.015848 Final line search alpha, max atom move = 0.114679 0.00181744 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4791 | 8.4791 | 8.4791 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057486 | 0.057486 | 0.057486 | 0.0 | 0.65 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2564 | | | 2.92 Nlocal: 1364 ave 1364 max 1364 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: 162995 ave 162995 max 162995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162995 Ave neighs/atom = 119.498 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 = 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) = 5.175 | 5.175 | 5.175 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4581.4098 0 -4581.4098 -1176.9474 Loop time of 0 on 1 procs for 0 steps with 1364 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: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164164 ave 164164 max 164164 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 = 164164 Ave neighs/atom = 120.355 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) = 5.175 | 5.175 | 5.175 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4581.4098 52.894714 106.10767 4.0219879 -1176.9474 -1.1215386 -3529.1546 -0.56613598 -4581.4098 2.5712384 755.71654 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1364 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: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9344 ave 9344 max 9344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164164 ave 164164 max 164164 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194184 ave 194184 max 194184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194184 Ave neighs/atom = 142.364 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_017.4923/energy.out -4581.40979363898 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_017.4923/numatoms.out 1364 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_017.4923/mindistance.out 2.57123842665345 write_dump all cfg output/dump_017.4923/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_017.4923/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:10