[QE-users] users Digest, Vol 190, Issue 21

Wed May 24 09:32:32 CEST 2023

It's actually possible: "ftn" is a sort of interface to other compilers, 
either Cray Fortran (crayftn), Intel (ifort), or NVidia (pgf90 and now 
nvfortran). Very confusing, especially for "configure"

Paolo

On 24/05/2023 09:28, Ivan Carnimeo wrote:
> Hi,
> from the configure line you reported it seems you are using ftn compiler 
> (F90=ftn MPIF90=ftn) with cuda taken from nvhpc 
> (--with-cuda=/opt/nvidia/hpc_sdk/Linux_x86_64/22.7/cuda)...
> 
> Ivan
> 
> 
> 
> ------------------------------------------------------------------------
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> *Subject:* users Digest, Vol 190, Issue 21
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> Today's Topics:
> 
>     1. [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched
>        directive (Siwakorn Sukharom)
>     2. Re: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched
>        directive (Paolo Giannozzi)
>     3. Re: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched
>        directive (Siwakorn Sukharom)
>     4. R: [QE-GPU] compilation issue :   NVFORTRAN-F-1225-Unmatched
>        directive (Pietro Davide Delugas)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Tue, 23 May 2023 04:47:25 +0000
> From: Siwakorn Sukharom <siwakorn.suk at ncr.nstda.or.th>
> To: "users at lists.quantum-espresso.org"
>          <users at lists.quantum-espresso.org>
> Subject: [QE-users] [QE-GPU] compilation issue :
>          NVFORTRAN-F-1225-Unmatched      directive
> Message-ID: <fbfc651c63ea402fbfa334a08e3f63c0 at ncr.nstda.or.th>
> Content-Type: text/plain; charset="windows-1252"
> 
> I try to compile QE for gpu. My HPC system is AMD EPYC? 7713 + Nvidia 
> A100, and it is based on Cray programming environment. For compilation, 
> i used nvhpc/22.7 + cray-mpich + cray-fftw
> 
> 
> For configure i use this and edit in make.inc later
> 
> ./configure --enable-parallel --with-scalapack=no \
> CC=cc CXX=CC FC=ftn F77=ftn F90=ftn MPICC=cc MPICXX=CC MPIF77=ftn 
> MPIF90=ftn \
> FFT_LIBS="-L$FFTW_ROOT/lib -lfftw3" \
> --with-cuda=/opt/nvidia/hpc_sdk/Linux_x86_64/22.7/cuda --with-cuda-cc=80 
> --with-cuda-runtime=11.7 --enable-openmp \
> 
> 
> Here is my make.inc
> 
> https://drive.google.com/file/d/1HfVtuRXsburug_Ks6wcsSDwrA6m0QHaH/view?usp=sharing <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fdrive.google.com%2Ffile%2Fd%2F1HfVtuRXsburug_Ks6wcsSDwrA6m0QHaH%2Fview%3Fusp%3Dsharing&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7Cb3334e6e6c19420adc7608db5c287d1a%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638205101230739304%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=uuHcgak3%2BZ%2Bqnvf2TgBRYe6pKzVqxV45fLL6fVlt%2Bg8%3D&reserved=0>
> 
> 
> The error when I compiled is
> 
> 
> ftn -O1   -D__FFTW3 -D__CUDA -D__MPI  -cuda -gpu=cc80,cuda11.7 
> -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//external/devxlib/src -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//external/devxlib/include -acc -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//external/devxlib/src -I. -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//include -I/opt/cray/pe/fftw/3.3.10.3/x86_milan/include -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//upflib -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//XClib -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//Modules -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//FFTXlib/src -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//LAXlib -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//UtilXlib -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//MBD -I/lustrefs/disk/project/thaisc/siwakorn/QE/ins
>   tall/qe-7.2_gpu//KS_Solvers  -I../../dft-d3/ -c drhoc_tmp.f90 -o drhoc.o
> NVFORTRAN-F-1225-Unmatched directive END - DATA. (drhoc_tmp.f90: 90)
> NVFORTRAN/x86-64 Linux 22.7-0: compilation aborted
> make[2]: *** [../../make.inc:16: drhoc.o] Error 2
> make[2]: *** Waiting for unfinished jobs....
> 
> any suggestion?
> 
> 
> 
> 
> ________________________________
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> 
> ------------------------------
> 
> Message: 2
> Date: Tue, 23 May 2023 08:28:21 +0200
> From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] [QE-GPU] compilation issue :
>          NVFORTRAN-F-1225-Unmatched directive
> Message-ID: <3140e4d3-71d0-cbca-cdc6-51ed8d629842 at uniud.it>
> Content-Type: text/plain; charset=UTF-8; format=flowed
> 
> On 23/05/2023 06:47, Siwakorn Sukharom wrote:
> 
>> /NVFORTRAN-F-1225-Unmatched directive END - DATA. (drhoc_tmp.f90: 90)/
>> /NVFORTRAN/x86-64 Linux 22.7-0: compilation aborted/
> 
> go to line 90 of PW/src/drhoc_tmp.f90 and see what is wrong there
> 
> Paolo
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
> 
> 
> ------------------------------
> 
> Message: 3
> Date: Tue, 23 May 2023 06:53:20 +0000
> From: Siwakorn Sukharom <siwakorn.suk at ncr.nstda.or.th>
> To: Paolo Giannozzi <paolo.giannozzi at uniud.it>, Quantum ESPRESSO users
>          Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] [QE-GPU] compilation issue :
>          NVFORTRAN-F-1225-Unmatched directive
> Message-ID: <ec45fd94137f48bb8e01e0bfeb3456ff at ncr.nstda.or.th>
> Content-Type: text/plain; charset="us-ascii"
> 
> 
> line 90 in drhoc_tmp.f90
> https://drive.google.com/file/d/1o7kLvFoCqitx803Qz_xCyTGYqG_LzbSm/view?usp=sharing <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fdrive.google.com%2Ffile%2Fd%2F1o7kLvFoCqitx803Qz_xCyTGYqG_LzbSm%2Fview%3Fusp%3Dsharing&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7Cb3334e6e6c19420adc7608db5c287d1a%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638205101230739304%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=RuPmgGgHsoHQJc4qfRmz1cfe09vMld0n093sfser5n8%3D&reserved=0>
> is
> 
> !$acc end data
> 
> I can't tell what is wrong there, but is it because there is no 
> corresponding !$acc data directive that would start a data region?
> 
> 
> ________________________________
> From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
> Sent: Tuesday, May 23, 2023 1:28:21 PM
> To: Quantum ESPRESSO users Forum
> Cc: Siwakorn Sukharom
> Subject: Re: [QE-users] [QE-GPU] compilation issue : 
> NVFORTRAN-F-1225-Unmatched directive
> 
> On 23/05/2023 06:47, Siwakorn Sukharom wrote:
> 
>> /NVFORTRAN-F-1225-Unmatched directive END - DATA. (drhoc_tmp.f90: 90)/
>> /NVFORTRAN/x86-64 Linux 22.7-0: compilation aborted/
> 
> go to line 90 of PW/src/drhoc_tmp.f90 and see what is wrong there
> 
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
> 
> ________________________________
> 
> Disclaimer:
> 
> This e-mail and any files transmitted with it may contain confidential 
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> use of the addressed individuals or entities. If you are not the 
> intended recipient, you are required to immediately delete this e-mail 
> and its contents from your system. Any disclosure, distribution, or 
> action based upon the contents of this e-mail is strictly prohibited. 
> Any views or opinions presented in this e-mail are solely those of the 
> sender and do not necessarily represent those of NSTDA. NSTDA does not 
> accept any responsibility for the content of this message or the 
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> 
> ------------------------------
> 
> Message: 4
> Date: Tue, 23 May 2023 06:53:55 +0000
> From: Pietro Davide Delugas <pdelugas at sissa.it>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] R: [QE-GPU] compilation issue :
>          NVFORTRAN-F-1225-Unmatched      directive
> Message-ID:
>          
> <AM6PR0702MB3768821398BC222A50644EE6AF409 at AM6PR0702MB3768.eurprd07.prod.outlook.com>
> 
> Content-Type: text/plain; charset="windows-1252"
> 
> As the compiler is compiling a _tmp file, you are most likely using cpp 
> or some external preprocessor.
> You should check that the preprocessing is done by the nvfortran 
> compiler with the -acc option passed.
> 
> 
> Otherwise,  you can try adding by hand the -D_OPENACC to the DFLAGS on 
> MANUAL_DFLAGS variables in the "make.inc"  file
> 
> hope it helps
> Pietro
> ________________________________
> Da: users <users-bounces at lists.quantum-espresso.org> per conto di 
> Siwakorn Sukharom <siwakorn.suk at ncr.nstda.or.th>
> Inviato: marted? 23 maggio 2023 06:47
> A: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
> Oggetto: [QE-users] [QE-GPU] compilation issue : 
> NVFORTRAN-F-1225-Unmatched directive
> 
> 
> I try to compile QE for gpu. My HPC system is AMD EPYC? 7713 + Nvidia 
> A100, and it is based on Cray programming environment. For compilation, 
> i used nvhpc/22.7 + cray-mpich + cray-fftw
> 
> 
> For configure i use this and edit in make.inc later
> 
> ./configure --enable-parallel --with-scalapack=no \
> CC=cc CXX=CC FC=ftn F77=ftn F90=ftn MPICC=cc MPICXX=CC MPIF77=ftn 
> MPIF90=ftn \
> FFT_LIBS="-L$FFTW_ROOT/lib -lfftw3" \
> --with-cuda=/opt/nvidia/hpc_sdk/Linux_x86_64/22.7/cuda --with-cuda-cc=80 
> --with-cuda-runtime=11.7 --enable-openmp \
> 
> 
> Here is my make.inc
> 
> https://drive.google.com/file/d/1HfVtuRXsburug_Ks6wcsSDwrA6m0QHaH/view?usp=sharing <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fdrive.google.com%2Ffile%2Fd%2F1HfVtuRXsburug_Ks6wcsSDwrA6m0QHaH%2Fview%3Fusp%3Dsharing&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7Cb3334e6e6c19420adc7608db5c287d1a%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638205101230739304%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=uuHcgak3%2BZ%2Bqnvf2TgBRYe6pKzVqxV45fLL6fVlt%2Bg8%3D&reserved=0>
> 
> 
> The error when I compiled is
> 
> 
> ftn -O1   -D__FFTW3 -D__CUDA -D__MPI  -cuda -gpu=cc80,cuda11.7 
> -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//external/devxlib/src -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//external/devxlib/include -acc -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//external/devxlib/src -I. -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//include -I/opt/cray/pe/fftw/3.3.10.3/x86_milan/include -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//upflib -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//XClib -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//Modules -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//FFTXlib/src -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//LAXlib -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//UtilXlib -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//MBD -I/lustrefs/disk/project/thaisc/siwakorn/QE/ins
>   tall/qe-7.2_gpu//KS_Solvers  -I../../dft-d3/ -c drhoc_tmp.f90 -o drhoc.o
> NVFORTRAN-F-1225-Unmatched directive END - DATA. (drhoc_tmp.f90: 90)
> NVFORTRAN/x86-64 Linux 22.7-0: compilation aborted
> make[2]: *** [../../make.inc:16: drhoc.o] Error 2
> make[2]: *** Waiting for unfinished jobs....
> 
> any suggestion?
> 
> 
> 
> 
> ________________________________
> 
> Disclaimer:
> 
> This e-mail and any files transmitted with it may contain confidential 
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> Development Agency (NSTDA), Thailand. They are intended solely for the 
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> and its contents from your system. Any disclosure, distribution, or 
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> accept any responsibility for the content of this message or the 
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> ------------------------------
> 
> End of users Digest, Vol 190, Issue 21
> **************************************
> 
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216