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 32.6644497540006 -65.33295103435694 65.33295103435694 0 4.05152635574 units box create_box 2 whole Created orthogonal box = (0 -65.333 0) to (32.6644 65.333 4.05153) 1 by 1 by 1 MPI processor grid region upper block INF INF 0.0 65.33295103435694 INF INF units box lattice fcc 4.05152635574 orient x 7 -4 0 orient y 4 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.52783 5.52783 4.05153 create_atoms 1 region upper Created 521 atoms group upper type 1 521 atoms in group upper mass 1 26.981538 displace_atoms upper move 3.628015986734347 0 0.3333333333333333 region lower block INF INF -65.33295103435694 0.0 INF INF units box lattice fcc 4.05152635574 orient x 7 4 0 orient y -4 7 0 orient z 0 0 1 Lattice spacing in x,y,z = 5.52783 5.52783 4.05153 create_atoms 2 region lower Created 521 atoms group lower type 2 521 atoms in group lower displace_atoms lower move -3.628015986734347 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 = 9 33 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 11 atoms, new total = 1031 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 = 9 33 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) = 4.953 | 4.953 | 4.953 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3426.5421 0 -3426.5421 8730.987 259 0 -3453.2458 0 -3453.2458 -609.20233 Loop time of 1.2534 on 1 procs for 259 steps with 1031 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3426.54214466 -3453.24579124 -3453.24579124 Force two-norm initial, final = 56.5597 2.23302e-05 Force max component initial, final = 15.7487 5.41395e-06 Final line search alpha, max atom move = 1 5.41395e-06 Iterations, force evaluations = 259 513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2302 | 1.2302 | 1.2302 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012748 | 0.012748 | 0.012748 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01046 | | | 0.83 Nlocal: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116726 ave 116726 max 116726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116726 Ave neighs/atom = 113.216 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) = 4.954 | 4.954 | 4.954 Mbytes Step Temp E_pair E_mol TotEng Press Volume 259 0 -3453.2458 0 -3453.2458 -609.20233 17292.44 1259 0 -3453.2495 0 -3453.2495 150.7953 17279.032 Loop time of 5.15844 on 1 procs for 1000 steps with 1031 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 = -3453.24579124 -3453.24954391 -3453.24954392 Force two-norm initial, final = 13.4299 0.00681535 Force max component initial, final = 10.0134 0.00506239 Final line search alpha, max atom move = 0.173505 0.000878352 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9059 | 4.9059 | 4.9059 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046394 | 0.046394 | 0.046394 | 0.0 | 0.90 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2061 | | | 4.00 Nlocal: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7564 ave 7564 max 7564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116894 ave 116894 max 116894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116894 Ave neighs/atom = 113.379 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 = 9 33 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) = 5.092 | 5.092 | 5.092 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3453.2495 0 -3453.2495 150.7953 Loop time of 0 on 1 procs for 0 steps with 1031 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: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7564 ave 7564 max 7564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116894 ave 116894 max 116894 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 = 116894 Ave neighs/atom = 113.379 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) = 5.092 | 5.092 | 5.092 Mbytes Step PotEng Lx Ly Lz Press Pxx Pyy Pzz c_eatoms c_mindist c_csymsum 0 -3453.2495 32.656271 130.6659 4.0493987 150.7953 -0.46928657 452.95855 -0.10337045 -3453.2495 2.6010264 600.30344 Loop time of 0 on 1 procs for 0 steps with 1031 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: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7564 ave 7564 max 7564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116894 ave 116894 max 116894 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136720 ave 136720 max 136720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136720 Ave neighs/atom = 132.609 Neighbor list builds = 0 Dangerous builds = 0 variable total_energy equal c_eatoms print "${total_energy}" file output/dump_059.4898/energy.out -3453.24954391881 variable num_atoms equal "count(all)" print "${num_atoms}" file output/dump_059.4898/numatoms.out 1031 variable minimum_distance equal c_mindist print "${minimum_distance}" file output/dump_059.4898/mindistance.out 2.60102640820547 write_dump all cfg output/dump_059.4898/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_059.4898/success.out This indicates that LAMMPS ran successfully Total wall time: 0:00:06