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 66.15106898341756 -66.15510228527765 66.15510228527765 0 4.03330186009 units box create_box 2 whole Created orthogonal box = (0 -66.1551 0) to (66.1511 66.1551 4.0333) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 66.15510228527765 INF INF units box lattice fcc 4.03330186009 orient x 13 -10 0 orient y 10 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.65604 5.65604 4.0333 create_atoms 1 region upper Created 1078 atoms group upper type 1 1078 atoms in group upper mass 1 26.981538 displace_atoms upper move 7.380548760085527 0 0.3333333333333333 region lower block INF INF -66.15510228527765 0.0 INF INF units box lattice fcc 4.03330186009 orient x 13 10 0 orient y -10 13 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.65604 5.65604 4.0333 create_atoms 2 region lower Created 1078 atoms group lower type 2 1078 atoms in group lower displace_atoms lower move -7.380548760085527 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 = 16 32 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 28 atoms, new total = 2128 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 = 16 32 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) = 5.605 | 5.605 | 5.605 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7121.6683 0 -7121.6683 1048.8596 340 0 -7149.1265 0 -7149.1265 -4040.0088 Loop time of 4.45847 on 1 procs for 340 steps with 2128 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 = -7121.66831329 -7149.12645227 -7149.12645227 Force two-norm initial, final = 32.6877 5.81916e-06 Force max component initial, final = 7.70006 9.72308e-07 Final line search alpha, max atom move = 1 9.72308e-07 Iterations, force evaluations = 340 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3919 | 4.3919 | 4.3919 | 0.0 | 98.51 Neigh | 0.0056751 | 0.0056751 | 0.0056751 | 0.0 | 0.13 Comm | 0.03397 | 0.03397 | 0.03397 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02688 | | | 0.60 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13129 ave 13129 max 13129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254381 ave 254381 max 254381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254381 Ave neighs/atom = 119.54 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) = 9.053 | 9.053 | 9.053 Mbytes Step Temp E_pair E_mol TotEng Press Volume 340 0 -7149.1265 0 -7149.1265 -4040.0088 35301.319 1340 0 -7149.2402 0 -7149.2402 -1377.6801 35181.384 Loop time of 13.6106 on 1 procs for 1000 steps with 2128 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7149.12645227 -7149.24020214 -7149.2402022 Force two-norm initial, final = 94.1482 0.0322603 Force max component initial, final = 68.6009 0.0179838 Final line search alpha, max atom move = 0.0507932 0.000913457 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.112 | 13.112 | 13.112 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095206 | 0.095206 | 0.095206 | 0.0 | 0.70 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4033 | | | 2.96 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254000 ave 254000 max 254000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254000 Ave neighs/atom = 119.361 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 = 16 32 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) = 8.816 | 8.816 | 8.816 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7149.2402 0 -7149.2402 -1377.6801 Loop time of 0 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254622 ave 254622 max 254622 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 = 254622 Ave neighs/atom = 119.653 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) = 8.816 | 8.816 | 8.816 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -7149.2402 66.030477 132.3102 4.0269399 -1377.6801 0.81749865 -4134.2685 0.41069526 -7149.2402 2.5046749 856.43945 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14365 ave 14365 max 14365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 254622 ave 254622 max 254622 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 302368 ave 302368 max 302368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302368 Ave neighs/atom = 142.09 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_075.1372/energy.out -7149.24020220566 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_075.1372/numatoms.out 2128 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_075.1372/mindistance.out 2.50467485472084 write_dump all cfg output/dump_075.1372/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_075.1372/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:18