LAMMPS (30 Aug 2013) units metal variable dt equal 0.0000001 variable s equal 1 variable L equal 10.0 variable N equal 40 variable T equal 30000.0 variable E equal 0.5 timestep ${dt} timestep 9.9999999999999995475e-08 atom_style atomic lattice fcc 1.0 Lattice spacing in x,y,z = 1 1 1 region simRegion block 0 $L 0 1 0 1 region simRegion block 0 10 0 1 0 1 boundary f p p create_box 1 simRegion Created orthogonal box = (0 0 0) to (10 1 1) 4 by 1 by 1 MPI processor grid mass 1 1.0 # need to keep this atom_modify sort 0 1 # ID group atc PhysicsType ParameterFile fix AtC all atc drift_diffusion-schrodinger Si_ddm_schrodinger.mat ATC: constructing drift_diffusion-schrodinger coupling with parameter file Si_ddm_schrodinger.mat ATC: version 2.0 ATC: peratom PE compute created with ID: 3 ATC: 1 materials defined from Si_ddm_schrodinger.mat ATC: creating drift_diffusion extrinsic model ATC: 1 materials defined from Si_ddm_schrodinger.mat ATC: 1 materials defined from Si_ddm_schrodinger.mat # ID part keywords nx ny nz region fix_modify AtC mesh create $N 1 1 simRegion f p p fix_modify AtC mesh create 40 1 1 simRegion f p p ATC: created uniform mesh with 164 nodes, 41 unique nodes, and 40 elements variable a equal $L-0.1 variable a equal 10-0.1 variable b equal $L+0.1 variable b equal 10+0.1 fix_modify AtC mesh create_nodeset lbc -0.1 0.1 -INF INF -INF INF ATC: created nodeset lbc with 1 nodes fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF fix_modify AtC mesh create_nodeset rbc 9.9000000000000003553 $b -INF INF -INF INF fix_modify AtC mesh create_nodeset rbc 9.9000000000000003553 10.099999999999999645 -INF INF -INF INF ATC: created nodeset rbc with 1 nodes # ics/bcs : density consistent with wave function fix_modify AtC initial temperature all 300.0 fix_modify AtC fix temperature all 300.0 fix_modify AtC initial electron_temperature all $T fix_modify AtC initial electron_temperature all 30000 fix_modify AtC fix electron_temperature all $T fix_modify AtC fix electron_temperature all 30000 fix_modify AtC initial electron_density all 0.0 #fix_modify AtC fix electron_density lbc 0 #fix_modify AtC fix electron_density rbc 0 fix_modify AtC initial electric_potential all 0.0 fix_modify AtC initial electron_wavefunction all 0.0 fix_modify AtC fix electron_wavefunction lbc 0 fix_modify AtC fix electron_wavefunction rbc 0 thermo $s thermo 1 # f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] thermo_modify format 1 %5i format 2 %7.2g fix_modify AtC output ddm_schrodingerFE $s text fix_modify AtC output ddm_schrodingerFE 1 text ATC: Warning : text output can create _LARGE_ files ATC: output custom names: fix_modify AtC extrinsic electron_integration implicit 1 fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 1 # 100 ERROR: Illegal fix_modify command (../fix.cpp:104)