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Hi,</div>
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from the configure line you reported it seems you are using ftn compiler (<font size="2"><span style="font-size:11pt" class="ContentPasted0">F90=ftn MPIF90=ftn</span></font>) with cuda taken from nvhpc (<font size="2"><span style="font-size:11pt" class="ContentPasted1">--with-cuda=/opt/nvidia/hpc_sdk/Linux_x86_64/22.7/cuda</span></font>)...
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<br>
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Ivan<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size: 11pt; color: rgb(0, 0, 0);" face="Calibri, sans-serif"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of users-request@lists.quantum-espresso.org <users-request@lists.quantum-espresso.org><br>
<b>Sent:</b> Tuesday, May 23, 2023 12:00 PM<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> users Digest, Vol 190, Issue 21</font>
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Today's Topics:<br>
<br>
1. [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched<br>
directive (Siwakorn Sukharom)<br>
2. Re: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched<br>
directive (Paolo Giannozzi)<br>
3. Re: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched<br>
directive (Siwakorn Sukharom)<br>
4. R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched<br>
directive (Pietro Davide Delugas)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Tue, 23 May 2023 04:47:25 +0000<br>
From: Siwakorn Sukharom <siwakorn.suk@ncr.nstda.or.th><br>
To: "users@lists.quantum-espresso.org"<br>
<users@lists.quantum-espresso.org><br>
Subject: [QE-users] [QE-GPU] compilation issue :<br>
NVFORTRAN-F-1225-Unmatched directive<br>
Message-ID: <fbfc651c63ea402fbfa334a08e3f63c0@ncr.nstda.or.th><br>
Content-Type: text/plain; charset="windows-1252"<br>
<br>
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<br>
<br>
<br>
For configure i use this and edit in make.inc later<br>
<br>
./configure --enable-parallel --with-scalapack=no \<br>
CC=cc CXX=CC FC=ftn F77=ftn F90=ftn MPICC=cc MPICXX=CC MPIF77=ftn MPIF90=ftn \<br>
FFT_LIBS="-L$FFTW_ROOT/lib -lfftw3" \<br>
--with-cuda=/opt/nvidia/hpc_sdk/Linux_x86_64/22.7/cuda --with-cuda-cc=80 --with-cuda-runtime=11.7 --enable-openmp \<br>
<br>
<br>
Here is my make.inc<br>
<br>
<a href="https://drive.google.com/file/d/1HfVtuRXsburug_Ks6wcsSDwrA6m0QHaH/view?usp=sharing" data-auth="NotApplicable" id="OWAb4eacdb6-c37d-6afd-9b45-7336901ae93f" class="OWAAutoLink">https://drive.google.com/file/d/1HfVtuRXsburug_Ks6wcsSDwrA6m0QHaH/view?usp=sharing</a><br>
<br>
<br>
The error when I compiled is<br>
<br>
<br>
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<br>
tall/qe-7.2_gpu//KS_Solvers -I../../dft-d3/ -c drhoc_tmp.f90 -o drhoc.o<br>
NVFORTRAN-F-1225-Unmatched directive END - DATA. (drhoc_tmp.f90: 90)<br>
NVFORTRAN/x86-64 Linux 22.7-0: compilation aborted<br>
make[2]: *** [../../make.inc:16: drhoc.o] Error 2<br>
make[2]: *** Waiting for unfinished jobs....<br>
<br>
any suggestion?<br>
<br>
<br>
<br>
<br>
________________________________<br>
<br>
Disclaimer:<br>
<br>
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------------------------------<br>
<br>
Message: 2<br>
Date: Tue, 23 May 2023 08:28:21 +0200<br>
From: Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
Subject: Re: [QE-users] [QE-GPU] compilation issue :<br>
NVFORTRAN-F-1225-Unmatched directive<br>
Message-ID: <3140e4d3-71d0-cbca-cdc6-51ed8d629842@uniud.it><br>
Content-Type: text/plain; charset=UTF-8; format=flowed<br>
<br>
On 23/05/2023 06:47, Siwakorn Sukharom wrote:<br>
<br>
> /NVFORTRAN-F-1225-Unmatched directive END - DATA. (drhoc_tmp.f90: 90)/<br>
> /NVFORTRAN/x86-64 Linux 22.7-0: compilation aborted/<br>
<br>
go to line 90 of PW/src/drhoc_tmp.f90 and see what is wrong there<br>
<br>
Paolo<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Tue, 23 May 2023 06:53:20 +0000<br>
From: Siwakorn Sukharom <siwakorn.suk@ncr.nstda.or.th><br>
To: Paolo Giannozzi <paolo.giannozzi@uniud.it>, Quantum ESPRESSO users<br>
Forum <users@lists.quantum-espresso.org><br>
Subject: Re: [QE-users] [QE-GPU] compilation issue :<br>
NVFORTRAN-F-1225-Unmatched directive<br>
Message-ID: <ec45fd94137f48bb8e01e0bfeb3456ff@ncr.nstda.or.th><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
<br>
line 90 in drhoc_tmp.f90<br>
<a href="https://drive.google.com/file/d/1o7kLvFoCqitx803Qz_xCyTGYqG_LzbSm/view?usp=sharing" data-auth="NotApplicable" id="OWA67337da9-27be-1b4e-6ad3-80b74b9dad04" class="OWAAutoLink">https://drive.google.com/file/d/1o7kLvFoCqitx803Qz_xCyTGYqG_LzbSm/view?usp=sharing</a><br>
is<br>
<br>
!$acc end data<br>
<br>
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?<br>
<br>
<br>
________________________________<br>
From: Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
Sent: Tuesday, May 23, 2023 1:28:21 PM<br>
To: Quantum ESPRESSO users Forum<br>
Cc: Siwakorn Sukharom<br>
Subject: Re: [QE-users] [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive<br>
<br>
On 23/05/2023 06:47, Siwakorn Sukharom wrote:<br>
<br>
> /NVFORTRAN-F-1225-Unmatched directive END - DATA. (drhoc_tmp.f90: 90)/<br>
> /NVFORTRAN/x86-64 Linux 22.7-0: compilation aborted/<br>
<br>
go to line 90 of PW/src/drhoc_tmp.f90 and see what is wrong there<br>
<br>
Paolo<br>
--<br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216<br>
<br>
________________________________<br>
<br>
Disclaimer:<br>
<br>
This e-mail and any files transmitted with it may contain confidential and proprietary information of the National Science and Technology Development Agency (NSTDA), Thailand. They are intended solely for the 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
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------------------------------<br>
<br>
Message: 4<br>
Date: Tue, 23 May 2023 06:53:55 +0000<br>
From: Pietro Davide Delugas <pdelugas@sissa.it><br>
To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
Subject: [QE-users] R: [QE-GPU] compilation issue :<br>
NVFORTRAN-F-1225-Unmatched directive<br>
Message-ID:<br>
<AM6PR0702MB3768821398BC222A50644EE6AF409@AM6PR0702MB3768.eurprd07.prod.outlook.com><br>
<br>
Content-Type: text/plain; charset="windows-1252"<br>
<br>
As the compiler is compiling a _tmp file, you are most likely using cpp or some external preprocessor.<br>
You should check that the preprocessing is done by the nvfortran compiler with the -acc option passed.<br>
<br>
<br>
Otherwise, you can try adding by hand the -D_OPENACC to the DFLAGS on MANUAL_DFLAGS variables in the "make.inc" file<br>
<br>
hope it helps<br>
Pietro<br>
________________________________<br>
Da: users <users-bounces@lists.quantum-espresso.org> per conto di Siwakorn Sukharom <siwakorn.suk@ncr.nstda.or.th><br>
Inviato: marted? 23 maggio 2023 06:47<br>
A: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
Oggetto: [QE-users] [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive<br>
<br>
<br>
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<br>
<br>
<br>
For configure i use this and edit in make.inc later<br>
<br>
./configure --enable-parallel --with-scalapack=no \<br>
CC=cc CXX=CC FC=ftn F77=ftn F90=ftn MPICC=cc MPICXX=CC MPIF77=ftn MPIF90=ftn \<br>
FFT_LIBS="-L$FFTW_ROOT/lib -lfftw3" \<br>
--with-cuda=/opt/nvidia/hpc_sdk/Linux_x86_64/22.7/cuda --with-cuda-cc=80 --with-cuda-runtime=11.7 --enable-openmp \<br>
<br>
<br>
Here is my make.inc<br>
<br>
<a href="https://drive.google.com/file/d/1HfVtuRXsburug_Ks6wcsSDwrA6m0QHaH/view?usp=sharing" data-auth="NotApplicable" id="OWA99420c3d-967b-485e-9a16-645115614d44" class="OWAAutoLink">https://drive.google.com/file/d/1HfVtuRXsburug_Ks6wcsSDwrA6m0QHaH/view?usp=sharing</a><br>
<br>
<br>
The error when I compiled is<br>
<br>
<br>
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<br>
tall/qe-7.2_gpu//KS_Solvers -I../../dft-d3/ -c drhoc_tmp.f90 -o drhoc.o<br>
NVFORTRAN-F-1225-Unmatched directive END - DATA. (drhoc_tmp.f90: 90)<br>
NVFORTRAN/x86-64 Linux 22.7-0: compilation aborted<br>
make[2]: *** [../../make.inc:16: drhoc.o] Error 2<br>
make[2]: *** Waiting for unfinished jobs....<br>
<br>
any suggestion?<br>
<br>
<br>
<br>
<br>
________________________________<br>
<br>
Disclaimer:<br>
<br>
This e-mail and any files transmitted with it may contain confidential and proprietary information of the National Science and Technology Development Agency (NSTDA), Thailand. They are intended solely for the 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 consequences of any actions taken on the basis of the information provided. NSTDA
accepts no liability for any damage caused by any virus or malware which may be inserted in this e-mail during transmission.<br>
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End of users Digest, Vol 190, Issue 21<br>
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