[Q-e-developers] [Pw_forum] Bug fix after NAG compilation of QE

[Filippo Spiga]

Dear Samuel,

thank you very much for the patch! I suggest not to commit anything too destruptive this week because we are going to release a minor on Saturday/Sunday. Better be safe.  In the meanwhile I will also try to sort out a temporary NAG license for testing, we do not have it in Cambridge at the moment...

This "NAG thing" is top list next Monday.

--
Mr. Filippo SPIGA, M.Sc.
Quantum ESPRESSO Foundation
http://fspiga.github.io ~ skype: filippo.spiga

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> On Sep 15, 2015, at 8:24 PM, Samuel Poncé <samuel.pon at gmail.com> wrote:
> 
> Dear QE developer, 
> 
> We've recently purchase a NAG licence (latest version) and ran it on QE. 
> 
> Here is a list of changes/bug fix to make NAG happy (we have only solve the error, not 
> the warnings).  
> 
> 1) lapack-3.2/make.inc
> Although my environment is set up for nagfor, the configure is not able to modify 
> the install/make_lapack.inc correctly. Therefore we have to change manually the following:
> FORTRAN  = nagfor
> OPTS     = -O0 -kind=byte -dcfuns -mismatch
> DRVOPTS  = -O0 -kind=byte -dcfuns -mismatch
> NOOPT    = -O0 -g
> LOADER   = nagfor
> LOADOPTS = -g 
> 
> The same has to be done for install/make_blas.inc
> 
> 2) The "pthread" option is not accepted by NAG. 
> This is not really a bug, just to say we had to remove this option from the make.sys file 
> of QE. 
> 
> Additionally, NAG doesn't have a great internal fortran preprocessor, 
> so use CPP (from make.sys):
> .f90.o:
>         $(CPP) $(CPPFLAGS) $< -o $*.F90
>         $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
> 
> Also on the make.sys file, NAG does not support -x options, therefore change
> to. Also notice the -kind=byte option to tell NAG that KIND(4) and KIND(8) is 
> the convention in QE.
> The -mismatch option is to make NAG less strict and -dcfuncs  is to allow non standard casting variable like dcmplx 
> 
> CFLAGS         = -O0 $(DFLAGS) $(IFLAGS)
> F90FLAGS       = $(FFLAGS) $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
> FFLAGS         = -O0 -kind=byte -dcfuns -mismatch
> 
> 3) It would be usefull to have a macro 
> !#ifdef NAG
>   USE F90_UNIX_ENV, ONLY : IARGC,GETARG
> 
> The Wannier90 code does have a ifdef NAG macro. 
> 
> 4) The main corrections are related to
> - change $ which is depreciated by advance="NO"
> - small bug (an interface was defined with optional argument but the subroutine 
> called was not)
> - swapping order of variable declaration so that the variable is first declared
> and then used
> - Change X by 1X 
> 
> Join to this email is a patch of the difference (to be applied on the QE-r11723):
> 
> patch -p1 < diff-nag.patch
> 
> Note: This only solves the problems to "make pw". Other parts like ph are not done yet.
> 
> Best Regards,
> 
> Samuel and Henry
> 
> <diff-nag.patch>