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 44.54927513598695 -44.55330843784704 44.55330843784704 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -44.5533 0) to (44.5493 44.5533 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 44.55330843784704 INF INF units box lattice fcc 4.03330186009 orient x 11 -1 0 orient y 1 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.3819 4.3819 4.0333 create_atoms 1 region upper Created 490 atoms group upper type 1 490 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.970412457734268 0 0.3333333333333333 region lower block INF INF -44.55330843784704 0.0 INF INF units box lattice fcc 4.03330186009 orient x 11 1 0 orient y -1 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.3819 4.3819 4.0333 create_atoms 2 region lower Created 490 atoms group lower type 2 490 atoms in group lower displace_atoms lower move -4.970412457734268 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 = 11 21 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 = 962 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 = 11 21 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) = 4.94 | 4.94 | 4.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3218.5749 0 -3218.5749 580.57415 188 0 -3231.3233 0 -3231.3233 -5973.6002 Loop time of 1.28261 on 1 procs for 188 steps with 962 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 = -3218.57487632 -3231.32329351 -3231.32329351 Force two-norm initial, final = 21.2327 1.70449e-05 Force max component initial, final = 6.99264 2.69151e-06 Final line search alpha, max atom move = 1 2.69151e-06 Iterations, force evaluations = 188 373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.265 | 1.265 | 1.265 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099266 | 0.0099266 | 0.0099266 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007658 | | | 0.60 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6918 ave 6918 max 6918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113550 ave 113550 max 113550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113550 Ave neighs/atom = 118.035 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) = 4.941 | 4.941 | 4.941 Mbytes Step Temp E_pair E_mol TotEng Press Volume 188 0 -3231.3233 0 -3231.3233 -5973.6002 16010.737 1188 0 -3231.4846 0 -3231.4846 -1520.185 15919.916 Loop time of 7.17956 on 1 procs for 1000 steps with 962 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 = -3231.32329351 -3231.48463636 -3231.48463637 Force two-norm initial, final = 72.0644 0.00891933 Force max component initial, final = 59.8267 0.00731891 Final line search alpha, max atom move = 0.119358 0.000873568 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8959 | 6.8959 | 6.8959 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050173 | 0.050173 | 0.050173 | 0.0 | 0.70 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2335 | | | 3.25 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6958 ave 6958 max 6958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116504 ave 116504 max 116504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116504 Ave neighs/atom = 121.106 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 = 11 21 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) = 5.079 | 5.079 | 5.079 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3231.4846 0 -3231.4846 -1520.185 Loop time of 0 on 1 procs for 0 steps with 962 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: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6963 ave 6963 max 6963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117254 ave 117254 max 117254 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 = 117254 Ave neighs/atom = 121.886 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) = 5.079 | 5.079 | 5.079 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3231.4846 44.500744 89.106617 4.0147964 -1520.185 0.73577048 -4560.954 -0.33688709 -3231.4846 2.573381 381.8819 Loop time of 1.19209e-06 on 1 procs for 0 steps with 962 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 | | 1.192e-06 | | |100.00 Nlocal: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6963 ave 6963 max 6963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117254 ave 117254 max 117254 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138304 ave 138304 max 138304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138304 Ave neighs/atom = 143.767 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_010.3889/energy.out -3231.48463636914 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_010.3889/numatoms.out 962 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_010.3889/mindistance.out 2.57338100973545 write_dump all cfg output/dump_010.3889/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_010.3889/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:08