LAMMPS (11 Aug 2017) clear units metal dimension 3 boundary p p p atom_style atomic lattice fcc 4.05152635574 Lattice spacing in x,y,z = 4.05153 4.05153 4.05153 region whole block 0 75.3627465707993 -75.36679809715504 75.36679809715504 0 4.05152635574 units box create_box 2 whole Created orthogonal box = (0 -75.3668 0) to (75.3627 75.3668 4.05153) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 75.36679809715504 INF INF units box lattice fcc 4.05152635574 orient x 15 -11 0 orient y 11 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.6631 5.6631 4.05153 create_atoms 1 region upper Created 1386 atoms group upper type 1 1386 atoms in group upper mass 1 26.981538 displace_atoms upper move 8.370483856982224 0 0.3333333333333333 region lower block INF INF -75.36679809715504 0.0 INF INF units box lattice fcc 4.05152635574 orient x 15 11 0 orient y -11 15 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.6631 5.6631 4.05153 create_atoms 2 region lower Created 1386 atoms group lower type 2 1386 atoms in group lower displace_atoms lower move -8.370483856982224 0 -0.3333333333333333 mass 2 26.981538 pair_style kim LAMMPSvirial EAM_Dynamo_Mishin_Mehl_NiAl__MO_109933561507_004 pair_coeff * * Al Al neighbor 2.0 bin neigh_modify delay 10 check yes delete_atoms overlap 2.02576317787 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 19 38 2 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 34 atoms, new total = 2738 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 19 38 2 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) = 9.93 | 9.93 | 9.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9126.1649 0 -9126.1649 4520.5071 361 0 -9178.0585 0 -9178.0585 -4495.04 Loop time of 5.02057 on 1 procs for 361 steps with 2738 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 = -9126.16485863 -9178.05848436 -9178.05848436 Force two-norm initial, final = 75.6629 3.5878e-05 Force max component initial, final = 14.3204 6.21502e-06 Final line search alpha, max atom move = 1 6.21502e-06 Iterations, force evaluations = 361 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9168 | 4.9168 | 4.9168 | 0.0 | 97.93 Neigh | 0.021835 | 0.021835 | 0.021835 | 0.0 | 0.43 Comm | 0.044656 | 0.044656 | 0.044656 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03732 | | | 0.74 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15557 ave 15557 max 15557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307721 ave 307721 max 307721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307721 Ave neighs/atom = 112.389 Neighbor list builds = 3 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) = 9.93 | 9.93 | 9.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 361 0 -9178.0585 0 -9178.0585 -4495.04 46024.115 1361 0 -9178.2093 0 -9178.2093 -1827.7898 45897.556 Loop time of 13.6668 on 1 procs for 1000 steps with 2738 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 = -9178.05848436 -9178.20933215 -9178.20933217 Force two-norm initial, final = 125.198 0.0211469 Force max component initial, final = 109.343 0.0186309 Final line search alpha, max atom move = 0.19924 0.00371202 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.103 | 13.103 | 13.103 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10044 | 0.10044 | 0.10044 | 0.0 | 0.73 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4631 | | | 3.39 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307880 ave 307880 max 307880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307880 Ave neighs/atom = 112.447 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 19 38 2 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) = 9.443 | 9.443 | 9.443 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9178.2093 0 -9178.2093 -1827.7898 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307928 ave 307928 max 307928 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 = 307928 Ave neighs/atom = 112.465 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) = 9.443 | 9.443 | 9.443 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -9178.2093 75.362907 150.7336 4.0403767 -1827.7898 0.24655846 -5482.9675 -0.64857023 -9178.2093 2.5851194 913.36213 Loop time of 0 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307928 ave 307928 max 307928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364188 ave 364188 max 364188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364188 Ave neighs/atom = 133.012 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_072.5077/energy.out -9178.20933217215 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_072.5077/numatoms.out 2738 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_072.5077/mindistance.out 2.58511939468065 write_dump all cfg output/dump_072.5077/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_072.5077/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:18