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 77.40430234236585 -77.40835386872159 77.40835386872159 0 4.05152635574 units box create_box 2 whole Created orthogonal box = (0 -77.4084 0) to (77.4043 77.4084 4.05153) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 77.40835386872159 INF INF units box lattice fcc 4.05152635574 orient x 14 -13 0 orient y 13 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.7258 5.7258 4.05153 create_atoms 1 region upper Created 1462 atoms group upper type 1 1462 atoms in group upper mass 1 26.981538 displace_atoms upper move 8.59723792854426 0 0.3333333333333333 region lower block INF INF -77.40835386872159 0.0 INF INF units box lattice fcc 4.05152635574 orient x 14 13 0 orient y -13 14 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.7258 5.7258 4.05153 create_atoms 2 region lower Created 1462 atoms group lower type 2 1462 atoms in group lower displace_atoms lower move -8.59723792854426 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 = 20 39 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 32 atoms, new total = 2892 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 = 20 39 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) = 9.963 | 9.963 | 9.963 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9637.2564 0 -9637.2564 5268.1948 443 0 -9709.7805 0 -9709.7805 -7042.7101 Loop time of 6.04292 on 1 procs for 443 steps with 2892 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 = -9637.25644105 -9709.78052703 -9709.78052703 Force two-norm initial, final = 86.9234 1.94254e-07 Force max component initial, final = 16.0903 2.96307e-08 Final line search alpha, max atom move = 1 2.96307e-08 Iterations, force evaluations = 443 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9059 | 5.9059 | 5.9059 | 0.0 | 97.73 Neigh | 0.039249 | 0.039249 | 0.039249 | 0.0 | 0.65 Comm | 0.052301 | 0.052301 | 0.052301 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04542 | | | 0.75 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16238 ave 16238 max 16238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326877 ave 326877 max 326877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326877 Ave neighs/atom = 113.028 Neighbor list builds = 5 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) = 9.963 | 9.963 | 9.963 Mbytes Step Temp E_pair E_mol TotEng Press Volume 443 0 -9709.7805 0 -9709.7805 -7042.7101 48551.382 1443 0 -9710.1263 0 -9710.1263 -3353.671 48366.538 Loop time of 14.4637 on 1 procs for 1000 steps with 2892 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 = -9709.78052703 -9710.12626406 -9710.12626439 Force two-norm initial, final = 183.435 0.133085 Force max component initial, final = 169.026 0.0997725 Final line search alpha, max atom move = 0.0195143 0.00194699 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.865 | 13.865 | 13.865 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1066 | 0.1066 | 0.1066 | 0.0 | 0.74 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4916 | | | 3.40 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16248 ave 16248 max 16248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327000 ave 327000 max 327000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327000 Ave neighs/atom = 113.071 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 = 20 39 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) = 9.476 | 9.476 | 9.476 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9710.1263 0 -9710.1263 -3353.671 Loop time of 0 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16248 ave 16248 max 16248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327032 ave 327032 max 327032 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 = 327032 Ave neighs/atom = 113.082 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) = 9.476 | 9.476 | 9.476 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -9710.1263 77.441601 154.81671 4.0341575 -3353.671 3.3066275 -10066.756 2.4364197 -9710.1263 2.6463951 181.77988 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16248 ave 16248 max 16248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 327032 ave 327032 max 327032 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 386712 ave 386712 max 386712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 386712 Ave neighs/atom = 133.718 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_085.7578/energy.out -9710.12626439215 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_085.7578/numatoms.out 2892 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_085.7578/mindistance.out 2.64639513785925 write_dump all cfg output/dump_085.7578/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_085.7578/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:20