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 52.43292418117 -52.43695748303009 52.43695748303009 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -52.437 0) to (52.4329 52.437 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 52.43695748303009 INF INF units box lattice fcc 4.03330186009 orient x 12 -5 0 orient y 5 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.27432 5.27432 4.0333 create_atoms 1 region upper Created 678 atoms group upper type 1 678 atoms in group upper mass 1 26.981538 displace_atoms upper move 5.85 0 0.3333333333333333 region lower block INF INF -52.43695748303009 0.0 INF INF units box lattice fcc 4.03330186009 orient x 12 5 0 orient y -5 12 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.27432 5.27432 4.0333 create_atoms 2 region lower Created 678 atoms group lower type 2 678 atoms in group lower displace_atoms lower move -5.85 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 = 1332 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) = 5.027 | 5.027 | 5.027 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4455.0539 0 -4455.0539 179.50234 220 0 -4471.5222 0 -4471.5222 -4928.6952 Loop time of 2.79112 on 1 procs for 220 steps with 1332 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4455.05394303 -4471.522244 -4471.522244 Force two-norm initial, final = 25.4188 2.48726e-05 Force max component initial, final = 5.28575 6.45025e-06 Final line search alpha, max atom move = 1 6.45025e-06 Iterations, force evaluations = 220 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7538 | 2.7538 | 2.7538 | 0.0 | 98.66 Neigh | 0.010273 | 0.010273 | 0.010273 | 0.0 | 0.37 Comm | 0.015061 | 0.015061 | 0.015061 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01195 | | | 0.43 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8888 ave 8888 max 8888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158560 ave 158560 max 158560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158560 Ave neighs/atom = 119.039 Neighbor list builds = 2 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) = 5.027 | 5.027 | 5.027 Mbytes Step Temp E_pair E_mol TotEng Press Volume 220 0 -4471.5222 0 -4471.5222 -4928.6952 22178.506 1220 0 -4471.7029 0 -4471.7029 -786.69043 22059.206 Loop time of 10.4875 on 1 procs for 1000 steps with 1332 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4471.522244 -4471.70290096 -4471.70290098 Force two-norm initial, final = 92.1104 0.0186675 Force max component initial, final = 70.8812 0.0160232 Final line search alpha, max atom move = 0.0527988 0.000846003 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.149 | 10.149 | 10.149 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074046 | 0.074046 | 0.074046 | 0.0 | 0.71 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2646 | | | 2.52 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8888 ave 8888 max 8888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158411 ave 158411 max 158411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158411 Ave neighs/atom = 118.927 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) = 5.165 | 5.165 | 5.165 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4471.7029 0 -4471.7029 -786.69043 Loop time of 0 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8893 ave 8893 max 8893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159158 ave 159158 max 159158 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 = 159158 Ave neighs/atom = 119.488 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) = 5.165 | 5.165 | 5.165 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4471.7029 52.334004 104.87391 4.0191891 -786.69043 1.1615778 -2361.0363 -0.19657129 -4471.7029 2.5289388 1041.2105 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8893 ave 8893 max 8893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159158 ave 159158 max 159158 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188376 ave 188376 max 188376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188376 Ave neighs/atom = 141.423 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_045.2397/energy.out -4471.70290097683 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_045.2397/numatoms.out 1332 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_045.2397/mindistance.out 2.52893878774073 write_dump all cfg output/dump_045.2397/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_045.2397/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:13