LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999998212 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 57.56131488026263 -57.56536488024475 57.56536488024475 0 4.04999998212 units box create_box 2 whole Created orthogonal box = (0 -57.5654 0) to (57.5613 57.5654 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 57.56536488024475 INF INF units box lattice fcc 4.04999998212 orient x 11 -9 0 orient y 9 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.69914 5.69914 4.05 create_atoms 1 region upper Created 810 atoms group upper type 1 810 atoms in group upper mass 1 26.981538 displace_atoms upper move 6.395701681598353 0 0.3333333333333333 region lower block INF INF -57.56536488024475 0.0 INF INF units box lattice fcc 4.04999998212 orient x 11 9 0 orient y -9 11 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.69914 5.69914 4.05 create_atoms 2 region lower Created 810 atoms group lower type 2 810 atoms in group lower displace_atoms lower move -6.395701681598353 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_PurjaPun_Mishin_NiAl__MO_751354403791_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499999106 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 14 28 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 = 1596 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 14 28 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) = 5.101 | 5.101 | 5.101 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5328.3786 0 -5328.3786 -1575.5512 270 0 -5347.2053 0 -5347.2053 -6012.5382 Loop time of 2.14289 on 1 procs for 270 steps with 1596 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 = -5328.37861575 -5347.20529859 -5347.20529859 Force two-norm initial, final = 14.4215 2.29474e-05 Force max component initial, final = 2.26931 5.33295e-06 Final line search alpha, max atom move = 1 5.33295e-06 Iterations, force evaluations = 270 535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1 | 2.1 | 2.1 | 0.0 | 98.00 Neigh | 0.0055971 | 0.0055971 | 0.0055971 | 0.0 | 0.26 Comm | 0.018982 | 0.018982 | 0.018982 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01834 | | | 0.86 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10159 ave 10159 max 10159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187659 ave 187659 max 187659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187659 Ave neighs/atom = 117.581 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) = 5.101 | 5.101 | 5.101 Mbytes Step Temp E_pair E_mol TotEng Press Volume 270 0 -5347.2053 0 -5347.2053 -6012.5382 26839.658 1270 0 -5347.5026 0 -5347.5026 -1079.4356 26669.912 Loop time of 8.16793 on 1 procs for 1000 steps with 1596 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 = -5347.20529859 -5347.50263517 -5347.50263517 Force two-norm initial, final = 132.361 0.0010614 Force max component initial, final = 95.409 0.000493611 Final line search alpha, max atom move = 1 0.000493611 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8203 | 7.8203 | 7.8203 | 0.0 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062036 | 0.062036 | 0.062036 | 0.0 | 0.76 Output | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2855 | | | 3.50 Nlocal: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10114 ave 10114 max 10114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187429 ave 187429 max 187429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187429 Ave neighs/atom = 117.437 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 14 28 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) = 5.238 | 5.238 | 5.238 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5347.5026 0 -5347.5026 -1079.4356 Loop time of 0 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10114 ave 10114 max 10114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187509 ave 187509 max 187509 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 = 187509 Ave neighs/atom = 117.487 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) = 5.238 | 5.238 | 5.238 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5347.5026 57.3749 115.13073 4.0374613 -1079.4356 -0.029557295 -3238.2493 -0.027945952 -5347.5026 2.5110558 703.83386 Loop time of 0 on 1 procs for 0 steps with 1596 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: 1596 ave 1596 max 1596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10114 ave 10114 max 10114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187509 ave 187509 max 187509 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222288 ave 222288 max 222288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222288 Ave neighs/atom = 139.278 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_078.5788/energy.out -5347.50263517082 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_078.5788/numatoms.out 1596 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_078.5788/mindistance.out 2.51105581651032 write_dump all cfg output/dump_078.5788/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_078.5788/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:10