[QE-users] R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive

[Siwakorn Sukharom]

I can successfully compiled on QE version 7.1, but not 7.2. The error is still the same. Will focus on 7.1 instead.


Thank you

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From: users <users-bounces at lists.quantum-espresso.org> on behalf of Pietro Davide Delugas <pdelugas at sissa.it>
Sent: Tuesday, May 23, 2023 1:53:55 PM
To: Quantum ESPRESSO users Forum
Subject: [QE-users] R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive

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<https://linkprotect.cudasvc.com/url?a=https%3a%2f%2fmake.inc&c=E,1,HmyA3PskZQ5qeVtG4Q1yAyaxvY3WBSkDhsbdYo-81mf48qlnffNkZbxrNSrwZ-ohghIklHmRKvHrVSIFSrOMQpWXSEhX7aCyX5WueTpzu4k7TzM,&typo=1&ancr_add=1>"  file

hope it helps
Pietro
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Da: users <users-bounces at lists.quantum-espresso.org> per conto di Siwakorn Sukharom <siwakorn.suk at ncr.nstda.or.th>
Inviato: martedì 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<https://linkprotect.cudasvc.com/url?a=https%3a%2f%2fmake.inc&c=E,1,7IC9YYHmryApMGmObEMirK88U3gKuouhoPC9I62dtoBBWUjBA6wS5WYOD2jlenY87I10R4NwUiKH3M7CMiqU_VzkQg2LTlO8h5II2rmyC7Zf&typo=1&ancr_add=1> 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://linkprotect.cudasvc.com/url?a=https%3a%2f%2fmake.inc&c=E,1,vTOabw6bwjBP0UPIfkplp45aJJh7QoDqJbEPtCkbbKjSVR1ExO_ZcfNQ5qxC4tbol36yqrli3Zlk7Ue2tb2M_Ctte5uFEeKRjrtzVNv0MipS_j3p2MRKs1c,&typo=1&ancr_add=1>

https://drive.google.com/file/d/1HfVtuRXsburug_Ks6wcsSDwrA6m0QHaH/view?usp=sharing<https://linkprotect.cudasvc.com/url?a=https%3a%2f%2fdrive.google.com%2ffile%2fd%2f1HfVtuRXsburug_Ks6wcsSDwrA6m0QHaH%2fview%3fusp%3dsharing&c=E,1,Ile1-LGhu7x9_GdIR11Gj5_X320fAJ6ddhsa0hKXfFPyeNEodj8kiSkKIulo2qeQDjgIsqVlH4uVXeO-kTXZP6vM01vv7yJeqLZSXIhOTFk4-9yxkqmTZ_60Ng,,&typo=1>


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/install/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<https://linkprotect.cudasvc.com/url?a=https%3a%2f%2fmake.inc%3a16&c=E,1,rkEqr8DQmyGdWxcQ6pByYLuw1fiMLzl0Ez9UFk3EablYF_OVVLBoLnouPTImBp3ylQTLaAz2awaHzrcb5tIV8_X3sHXlFmVGjm1DGT_zNfSqFaMbUrqa4m_bWg,,&typo=1&ancr_add=1>: drhoc.o] Error 2
make[2]: *** Waiting for unfinished jobs....

any suggestion?




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