VASP 6.2.1 source code changes needed for Cray CCE

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.

Moderators: Global Moderator, Moderator

Post Reply
Message
Author
janfredin
Newbie
Newbie
Posts: 2
Joined: Tue Nov 07, 2017 12:05 am
License Nr.: 5-1164

VASP 6.2.1 source code changes needed for Cray CCE

#1 Post by janfredin » Tue Jan 11, 2022 4:38 pm

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
Global Moderator
Global Moderator
Posts: 19
Joined: Mon Sep 13, 2021 12:45 pm

Re: VASP 6.2.1 source code changes needed for Cray CCE

#2 Post by alexey.tal » Fri Jan 14, 2022 12:45 pm

Dear janfredin,

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

Post Reply