VASP 6.2.1 source code changes needed for Cray CCE

[janfredin]

The following source code issues are not standard and need to be changed to allow for compilation with any Fortran compiler. The Cray CCE Fortran compiler sees these as errors.

Comma after Write(*,1) should be removed.
VASP/src/cce_build/MODIFICATIONS> diff minimax.F minimax_original.F
2435c2435
< WRITE(*,1) TOPRINT(ACCURACY)
---
> WRITE(*,1), TOPRINT(ACCURACY)
2607c2607
< WRITE(*,1) TOPRINT(ACCURACY)
---
> WRITE(*,1), TOPRINT(ACCURACY)

Fortran is not case specific. Variables q and Q are not different, change Q to Qvar
/VASP/src/cce_build/MODIFICATIONS> diff pade_fit.F pade_fit_original.F
2426c2426
< COMPLEX(q),ALLOCATABLE :: Pvar(:),Qvar(:)
---
> COMPLEX(q),ALLOCATABLE :: P(:),Q(:)
2438,2442c2438,2442
< ALLOCATE(Pvar(N),Qvar(N))
< Pvar=(0.0,0.0)
< Qvar=(0.0,0.0)
< Pvar=X(1:NOMEGA_SVD:2)
< Qvar=X(2:NOMEGA_SVD:2)
---
> ALLOCATE(P(N),Q(N))
> P=(0.0,0.0)
> Q=(0.0,0.0)
> P=X(1:NOMEGA_SVD:2)
> Q=X(2:NOMEGA_SVD:2)
2449,2450c2449,2450
< UP=UP+Pvar(J)*(RZ(I)**(J-1))
< DN=DN+Qvar(J)*(RZ(I)**(J-1))
---
> UP=UP+P(J)*(RZ(I)**(J-1))
> DN=DN+Q(J)*(RZ(I)**(J-1))
2460c2460
< DEALLOCATE(Pvar,Qvar)
---
> DEALLOCATE(P,Q)

In open statement, access describes the type of access and append is not an option. The keyword position should be used to describe the location where the file should be opened.
/VASP/src/cce_build/MODIFICATIONS> diff scpc.F scpc_original.F
137c137
< open(iout, file=scpc_set%fout, position='append')
---
> open(iout, file=scpc_set%fout, access='append')
158c158
< open(iout, file=scpc_set%fout, position='append')
---
> open(iout, file=scpc_set%fout, access='append')
231c231
< open(iout, file=scpc_set%fout, position='append')
---
> open(iout, file=scpc_set%fout, access='append')
414c414
< open(iout, file=scpc_set%fout, position='append')
---
> open(iout, file=scpc_set%fout, access='append')
470c470
< open(iout, file=scpc_set%fout, position='append')
---
> open(iout, file=scpc_set%fout, access='append')
867c867
< open(iout, file=scpc_set%fout, position='append')
---
> open(iout, file=scpc_set%fout, access='append')
1005c1005
< open(iout, file=scpc_set%fout, position='append')
---
> open(iout, file=scpc_set%fout, access='append')
1258c1258
< open(iout, file=scpc_set%fout, position='append')
---
> open(iout, file=scpc_set%fout, access='append')
1310c1310
< open(iout, file=scpc_set%fout, position='append')
---
> open(iout, file=scpc_set%fout, access='append')
1456c1456
< open(avgio, file=fio, position='append')
---
> open(avgio, file=fio, access='append')

Please make the requested changes to the VASP source to comply with standard Fortran. Thanks

[alexey.tal]

Dear janfredin,

Thank you for your help. These changes will be implemented in the upcoming version 6.3.