LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.04999986291 Lattice spacing in x,y,z = 4.05 4.05 4.05 region whole block 0 39.88787274709431 -79.77979549405154 79.77979549405154 0 4.04999986291 units box create_box 2 whole Created orthogonal box = (0 -79.7798 0) to (39.8879 79.7798 4.05) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 79.77979549405154 INF INF units box lattice fcc 4.04999986291 orient x 9 -4 0 orient y 4 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.3458 5.3458 4.05 create_atoms 1 region upper Created 778 atoms group upper type 1 778 atoms in group upper mass 1 26.981538 displace_atoms upper move 4.431986010808247 0 0.3333333333333333 region lower block INF INF -79.77979549405154 0.0 INF INF units box lattice fcc 4.04999986291 orient x 9 4 0 orient y -4 9 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.3458 5.3458 4.05 create_atoms 2 region lower Created 778 atoms group lower type 2 778 atoms in group lower displace_atoms lower move -4.431986010808247 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_NiAl__MO_101214310689_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02499993146 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 = 10 37 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 14 atoms, new total = 1542 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 = 10 37 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) = 5.499 | 5.499 | 5.499 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5156.7854 0 -5156.7854 -162.20943 382 0 -5169.8372 0 -5169.8372 -1461.9491 Loop time of 3.9007 on 1 procs for 382 steps with 1542 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 = -5156.78536695 -5169.83720541 -5169.83720541 Force two-norm initial, final = 12.6099 6.4427e-06 Force max component initial, final = 2.65308 3.83418e-07 Final line search alpha, max atom move = 1 3.83418e-07 Iterations, force evaluations = 382 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8444 | 3.8444 | 3.8444 | 0.0 | 98.56 Neigh | 0.004215 | 0.004215 | 0.004215 | 0.0 | 0.11 Comm | 0.029116 | 0.029116 | 0.029116 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02302 | | | 0.59 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10718 ave 10718 max 10718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228204 ave 228204 max 228204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228204 Ave neighs/atom = 147.992 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) = 5.499 | 5.499 | 5.499 Mbytes Step Temp E_pair E_mol TotEng Press Volume 382 0 -5169.8372 0 -5169.8372 -1461.9491 25776.194 1012 0 -5169.8704 0 -5169.8704 202.30041 25721.689 Loop time of 6.66049 on 1 procs for 630 steps with 1542 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5169.83720541 -5169.87039538 -5169.87039538 Force two-norm initial, final = 42.6624 0.000953667 Force max component initial, final = 33.5064 0.000639481 Final line search alpha, max atom move = 1 0.000639481 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4328 | 6.4328 | 6.4328 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042551 | 0.042551 | 0.042551 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1851 | | | 2.78 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10718 ave 10718 max 10718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228147 ave 228147 max 228147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228147 Ave neighs/atom = 147.955 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 = 10 37 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) = 5.637 | 5.637 | 5.637 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5169.8704 0 -5169.8704 202.30041 Loop time of 0 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10718 ave 10718 max 10718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228195 ave 228195 max 228195 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 = 228195 Ave neighs/atom = 147.986 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) = 5.637 | 5.637 | 5.637 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -5169.8704 39.861907 159.55959 4.0440684 202.30041 0.039806688 606.86457 -0.0031480592 -5169.8704 2.4216787 810.94301 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10718 ave 10718 max 10718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228195 ave 228195 max 228195 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268612 ave 268612 max 268612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268612 Ave neighs/atom = 174.197 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_047.9250/energy.out -5169.87039537517 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_047.9250/numatoms.out 1542 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_047.9250/mindistance.out 2.42167866546349 write_dump all cfg output/dump_047.9250/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_047.9250/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:10