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 36.674304519934424 -73.35265903928472 73.35265903928472 0 4.049999415870001 units box create_box 2 whole Created orthogonal box = (0 -73.3527 0) to (36.6743 73.3527 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 73.35265903928472 INF INF units box lattice fcc 4.04999941587 orient x 9 -1 0 orient y 1 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.47248 4.47248 4.05 create_atoms 1 region upper Created 657 atoms group upper type 1 657 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.074923312161837 0 0.3333333333333333 region lower block INF INF -73.35265903928472 0.0 INF INF units box lattice fcc 4.04999941587 orient x 9 1 0 orient y -1 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 4.47248 4.47248 4.05 create_atoms 2 region lower Created 657 atoms group lower type 2 657 atoms in group lower displace_atoms lower move -4.074923312161837 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 = 9 34 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 15 atoms, new total = 1299 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 = 9 34 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) = 5.042 | 5.042 | 5.042 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4350.9247 0 -4350.9247 -1892.9009 207 0 -4356.3076 0 -4356.3076 -4654.6733 Loop time of 1.79144 on 1 procs for 207 steps with 1299 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4350.92471632 -4356.30756264 -4356.30756264 Force two-norm initial, final = 6.28754 2.02934e-05 Force max component initial, final = 1.55302 2.10923e-06 Final line search alpha, max atom move = 1 2.10923e-06 Iterations, force evaluations = 207 407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7664 | 1.7664 | 1.7664 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014168 | 0.014168 | 0.014168 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01087 | | | 0.61 Nlocal: 1299 ave 1299 max 1299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9376 ave 9376 max 9376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192142 ave 192142 max 192142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192142 Ave neighs/atom = 147.915 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) = 5.046 | 5.046 | 5.046 Mbytes Step Temp E_pair E_mol TotEng Press Volume 207 0 -4356.3076 0 -4356.3076 -4654.6733 21790.275 1207 0 -4356.4016 0 -4356.4016 -1596.1258 21704.866 Loop time of 8.20617 on 1 procs for 1000 steps with 1299 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4356.30756264 -4356.40163016 -4356.40163016 Force two-norm initial, final = 66.4633 0.000400634 Force max component initial, final = 50.5993 0.00038739 Final line search alpha, max atom move = 0.887967 0.00034399 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9035 | 7.9035 | 7.9035 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057352 | 0.057352 | 0.057352 | 0.0 | 0.70 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2453 | | | 2.99 Nlocal: 1299 ave 1299 max 1299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9864 ave 9864 max 9864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192273 ave 192273 max 192273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192273 Ave neighs/atom = 148.016 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 = 9 34 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) = 5.185 | 5.185 | 5.185 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4356.4016 0 -4356.4016 -1596.1258 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1299 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: 1299 ave 1299 max 1299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10022 ave 10022 max 10022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192386 ave 192386 max 192386 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 = 192386 Ave neighs/atom = 148.103 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) = 5.185 | 5.185 | 5.185 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -4356.4016 36.584068 146.70532 4.0440756 -1596.1258 -0.028525408 -4788.347 -0.0017372632 -4356.4016 2.5275172 307.52864 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1299 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: 1299 ave 1299 max 1299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10022 ave 10022 max 10022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192386 ave 192386 max 192386 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226060 ave 226060 max 226060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226060 Ave neighs/atom = 174.026 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_012.6804/energy.out -4356.40163016083 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_012.6804/numatoms.out 1299 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_012.6804/mindistance.out 2.52751720744819 write_dump all cfg output/dump_012.6804/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_012.6804/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:10