LAMMPS (30 Aug 2013) units metal variable E equal 0.1 variable L equal 10.0 #variable N equal 100 variable N equal 80 variable T equal 1000 variable n0 equal 0.0001 variable dn equal 2.0*${n0} variable dn equal 2.0*0.00010000000000000000479 variable dt equal 0.0000001 variable s equal 1 timestep ${dt} timestep 9.9999999999999995475e-08 atom_style atomic lattice fcc 1.0 Lattice spacing in x,y,z = 1 1 1 variable a equal 0.5*$L variable a equal 0.5*10 region simRegion block -$a $a 0 1 0 1 region simRegion block -5 $a 0 1 0 1 region simRegion block -5 5 0 1 0 1 boundary f p p create_box 1 simRegion Created orthogonal box = (-5 0 0) to (5 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 SiGe_ddm_schrodinger.mat ATC: constructing drift_diffusion-schrodinger coupling with parameter file SiGe_ddm_schrodinger.mat ATC: version 2.0 ATC: peratom PE compute created with ID: 3 ATC: 2 materials defined from SiGe_ddm_schrodinger.mat ATC: creating drift_diffusion extrinsic model ATC: 2 materials defined from SiGe_ddm_schrodinger.mat ATC: 2 materials defined from SiGe_ddm_schrodinger.mat # ID part keywords nx ny nz region fix_modify AtC mesh create $N 1 1 simRegion f p p fix_modify AtC mesh create 80 1 1 simRegion f p p ATC: created uniform mesh with 324 nodes, 81 unique nodes, and 80 elements variable a equal 0.2*$L+0.001 variable a equal 0.2*10+0.001 fix_modify AtC mesh create_elementset well -$a $a -INF INF -INF INF fix_modify AtC mesh create_elementset well -2.0009999999999998899 $a -INF INF -INF INF fix_modify AtC mesh create_elementset well -2.0009999999999998899 2.0009999999999998899 -INF INF -INF INF ATC: created elementset well with 32 elements fix_modify AtC mesh create_nodeset well -$a $a -INF INF -INF INF fix_modify AtC mesh create_nodeset well -2.0009999999999998899 $a -INF INF -INF INF fix_modify AtC mesh create_nodeset well -2.0009999999999998899 2.0009999999999998899 -INF INF -INF INF ATC: created nodeset well with 33 nodes fix_modify AtC material well Ge variable b equal $a-0.002 variable b equal 2.0009999999999998899-0.002 fix_modify AtC mesh create_nodeset lbc -$a -$b -INF INF -INF INF fix_modify AtC mesh create_nodeset lbc -2.0009999999999998899 -$b -INF INF -INF INF fix_modify AtC mesh create_nodeset lbc -2.0009999999999998899 -1.9989999999999998881 -INF INF -INF INF ATC: created nodeset lbc with 1 nodes fix_modify AtC mesh create_nodeset rbc $b $a -INF INF -INF INF fix_modify AtC mesh create_nodeset rbc 1.9989999999999998881 $a -INF INF -INF INF fix_modify AtC mesh create_nodeset rbc 1.9989999999999998881 2.0009999999999998899 -INF INF -INF INF ATC: created nodeset rbc with 1 nodes # ics/bcs 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 1000 fix_modify AtC fix electron_temperature all $T fix_modify AtC fix electron_temperature all 1000 # fix_modify AtC initial electron_density all 0.0 #fix_modify AtC fix electron_density all -0.001 #fix_modify AtC fix electron_density well 0.002 # fix_modify AtC initial electric_potential all 0.0 #fix_modify AtC fix electric_potential lbc 0.5 #fix_modify AtC fix electric_potential rbc 0.5 fix_modify AtC fix electric_potential lbc 0.0 fix_modify AtC fix electric_potential rbc 0.0 # fix_modify AtC initial electron_wavefunction all 0.0 fix_modify AtC fix electron_wavefunction lbc 0.0 fix_modify AtC fix electron_wavefunction rbc 0.0 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 finite_wellFE $s text fix_modify AtC output finite_wellFE 1 text ATC: Warning : text output can create _LARGE_ files ATC: output custom names: fix_modify AtC extrinsic electron_integration implicit 3 fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 3 # 30 ERROR: Illegal fix_modify command (../fix.cpp:104)