LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999941587 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 56.84445063419849 -56.84850063361436 56.84850063361436 0 4.049999415870001 units box create_box 2 whole Created orthogonal box = (0 -56.8485 0) to (56.8445 56.8485 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 56.84850063361436 INF INF units box lattice fcc 4.04999941587 orient x 14 -1 0 orient y 1 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.32826 4.32826 4.05 create_atoms 1 region upper Created 790 atoms group upper type 1 790 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.31605098142819 0 0.3333333333333333 region lower block INF INF -56.84850063361436 0.0 INF INF units box lattice fcc 4.04999941587 orient x 14 1 0 orient y -1 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.32826 4.32826 4.05 create_atoms 2 region lower Created 790 atoms group lower type 2 790 atoms in group lower displace_atoms lower move -6.31605098142819 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Zope_Mishin_TiAl__MO_117656786760_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499970794 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 27 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 = 1552 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 14 27 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) = 5.48 | 5.48 | 5.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5193.9717 0 -5193.9717 -3442.7701 189 0 -5203.392 0 -5203.392 -8649.4037 Loop time of 2.02567 on 1 procs for 189 steps with 1552 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 = -5193.97170203 -5203.39202756 -5203.39202756 Force two-norm initial, final = 5.89185 8.59028e-06 Force max component initial, final = 1.28264 7.40448e-07 Final line search alpha, max atom move = 1 7.40448e-07 Iterations, force evaluations = 189 369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0003 | 2.0003 | 2.0003 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014088 | 0.014088 | 0.014088 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0113 | | | 0.56 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10083 ave 10083 max 10083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 226942 ave 226942 max 226942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226942 Ave neighs/atom = 146.226 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) = 5.487 | 5.487 | 5.487 Mbytes Step Temp E_pair E_mol TotEng Press Volume 189 0 -5203.392 0 -5203.392 -8649.4037 26175.323 1189 0 -5203.7825 0 -5203.7825 -2963.574 25983.002 Loop time of 11.6677 on 1 procs for 1000 steps with 1552 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5203.39202756 -5203.78252213 -5203.78252213 Force two-norm initial, final = 148.737 0.0065825 Force max component initial, final = 108.723 0.00532424 Final line search alpha, max atom move = 0.785613 0.00418279 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.243 | 11.243 | 11.243 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07907 | 0.07907 | 0.07907 | 0.0 | 0.68 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3459 | | | 2.96 Nlocal: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11031 ave 11031 max 11031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 226630 ave 226630 max 226630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226630 Ave neighs/atom = 146.024 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 13 27 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) = 5.624 | 5.624 | 5.624 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5203.7825 0 -5203.7825 -2963.574 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1552 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: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11093 ave 11093 max 11093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227156 ave 227156 max 227156 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 = 227156 Ave neighs/atom = 146.363 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) = 5.624 | 5.624 | 5.624 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5203.7825 56.612697 113.697 4.0367 -2963.574 -0.3269674 -8890.1646 -0.23025457 -5203.7825 2.6037594 312.24271 Loop time of 0 on 1 procs for 0 steps with 1552 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: 1552 ave 1552 max 1552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11093 ave 11093 max 11093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227156 ave 227156 max 227156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268320 ave 268320 max 268320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268320 Ave neighs/atom = 172.887 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_008.1712/energy.out -5203.78252212743 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_008.1712/numatoms.out 1552 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_008.1712/mindistance.out 2.6037593618079 write_dump all cfg output/dump_008.1712/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_008.1712/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:13