GitLab

Starting from this

inp_GaAs_Aldefect_120atoms

I run

valgrind ~/fleur/build.debug/inpgen -f inp_GaAs_Aldefect_120atoms -inc all

and I get

==12884== Memcheck, a memory error detector
==12884== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al.
==12884== Using Valgrind-3.16.1 and LibVEX; rerun with -h for copyright info
==12884== Command: /home/matthias/fleur/build.debug/inpgen -f inp_GaAs_Aldefect_120atoms -inc all
==12884== 
      Welcome to FLEUR - inpgen   (www.flapw.de)   
      MaX-Release 5.0          (www.max-centre.eu)
==12884== Conditional jump or move depends on uninitialised value(s)
==12884==    at 0x6F0F3FE: lround (s_llround.c:44)
==12884==    by 0x15FEEC: __m_make_atomic_defaults_MOD_make_atomic_defaults (make_atomic_defaults.f90:101)
==12884==    by 0x116DC8: MAIN__ (inpgen.f90:213)
==12884==    by 0x11C6AB: main (inpgen.f90:17)
==12884== 
==12884== Conditional jump or move depends on uninitialised value(s)
==12884==    at 0x6F0F402: lround (s_llround.c:46)
==12884==    by 0x15FEEC: __m_make_atomic_defaults_MOD_make_atomic_defaults (make_atomic_defaults.f90:101)
==12884==    by 0x116DC8: MAIN__ (inpgen.f90:213)
==12884==    by 0x11C6AB: main (inpgen.f90:17)
==12884== 
 Processing k-point stringgrid=1,1,1                              
 Generating a k-point grid:           1           1           1
 Processing k-point stringband=240                                
 Generating a k-point set for bandstructures with          240  k-points
==12884== Conditional jump or move depends on uninitialised value(s)
==12884==    at 0x6E6CEBE: _gfortran_st_open (in /usr/lib/x86_64-linux-gnu/libgfortran.so.5.0.0)
==12884==    by 0x119DB0: MAIN__ (inpgen.f90:333)
==12884==    by 0x11C6AB: main (inpgen.f90:17)
==12884== 
==12884== Conditional jump or move depends on uninitialised value(s)
==12884==    at 0x6E7597E: ??? (in /usr/lib/x86_64-linux-gnu/libgfortran.so.5.0.0)
==12884==    by 0x6E6CEC8: _gfortran_st_open (in /usr/lib/x86_64-linux-gnu/libgfortran.so.5.0.0)
==12884==    by 0x119DB0: MAIN__ (inpgen.f90:333)
==12884==    by 0x11C6AB: main (inpgen.f90:17)
==12884== 
==12884== Conditional jump or move depends on uninitialised value(s)
==12884==    at 0x6E7599D: ??? (in /usr/lib/x86_64-linux-gnu/libgfortran.so.5.0.0)
==12884==    by 0x6E6CEC8: _gfortran_st_open (in /usr/lib/x86_64-linux-gnu/libgfortran.so.5.0.0)
==12884==    by 0x119DB0: MAIN__ (inpgen.f90:333)
==12884==    by 0x11C6AB: main (inpgen.f90:17)

I can at least see, that inpgenIUnit is never set. So there seems to be an issue with that