Dear Sitangshu, can you try compiling this version using the same configure command?
https://gitlab.com/QEF/q-e-gpu/-/archive/hotfix/q-e-gpu-hotfix.tar.bz2 The link above is v6.6a2 with a patch for rebranded PGI compilers. Best regards, Pietro -- Pietro Bonfà Department of Mathematical, Physical and Computer Sciences University of Parma On 11/2/20 7:52 AM, Sitangshu Bhattacharya wrote:
Hi Paulo and Louis, Thanks for your advice, I got the config done with this!: module load codes/cuda/10.2 module load compilers/pgi/2020 export CUDADIR=/apps/compilers/pgi/2020/Linux_x86_64/20.9/cuda/ ./configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpif90 --with-cuda=$CUDADIR --with-cuda-runtime=10.2 --with-cuda-cc=70 --enable-openmp --with-scalapack=no LIBS="-L$CUDADIR/lib64/ -L$CUDADIR/lib64/stubs/" However, while doing the make pw, I am getting the following error: NVFORTRAN-S-0519-More than one device-resident object in assignment (device_util_tmp.f90: 3924) NVFORTRAN-S-0519-More than one device-resident object in assignment (device_util_tmp.f90: 3932) NVFORTRAN-S-0519-More than one device-resident object in assignment (device_util_tmp.f90: 3932) NVFORTRAN-S-0519-More than one device-resident object in assignment (device_util_tmp.f90: 3932) NVFORTRAN-S-0519-More than one device-resident object in assignment (device_util_tmp.f90: 3942) NVFORTRAN-S-0519-More than one device-resident object in assignment (device_util_tmp.f90: 3950) 0 inform, 0 warnings, 14 severes, 0 fatal for sp_dev_mat_upd_dmd_c2d make[1]: *** [device_util.o] Error 2 make[1]: Leaving directory `/data_hpc/home/sitanshu/softwares/q-e-gpu-qe-gpu-6.6a2/UtilXlib' make: *** [libutil] Error 1 Please suggest... With regards, Sitangshu On Thu, Oct 29, 2020 at 11:13 AM Sitangshu Bhattacharya <sitang...@iiita.ac.in <mailto:sitang...@iiita.ac.in>> wrote: Dear Louis, Thanks for your suggestion. I made the changes as you suggested, but some other compiling error in line 92 is constantly appearing. I am attaching the config.log file for you to check please... Regards, Sitangshu On Tue, Oct 20, 2020 at 9:06 PM Sitangshu Bhattacharya <sitang...@iiita.ac.in <mailto:sitang...@iiita.ac.in>> wrote: Dear Louis, many thanks for your help, I am attaching the log file... Regards Sitangshu On Tue, Oct 20, 2020 at 8:33 PM Sitangshu Bhattacharya <sitang...@iiita.ac.in <mailto:sitang...@iiita.ac.in>> wrote: Hi Peirto, I tried to run the QE config file after installing the pgi compiler (20.9). It seems that pgifortran issue is now solved, but stuck with libcuda: Please let me know... Thanks, Sitangshu [root@agni q-e-gpu-qe-gpu-6.6a2]# ./configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpif90 --with-cuda=/usr/local/cuda/bin --with-cuda-runtime=9.2 --with-cuda-cc=70 --enable-openmp checking build system type... x86_64-pc-linux-gnu checking ARCH... x86_64 checking setting AR... ... ar checking setting ARFLAGS... ... ruv checking whether the Fortran compiler works... yes checking for Fortran compiler default output file name... a.out checking for suffix of executables... checking whether we are cross compiling... no checking for suffix of object files... o checking whether we are using the GNU Fortran compiler... no checking whether pgf90 accepts -g... yes configure: WARNING: F90 value is set to be consistent with value of MPIF90 checking for mpif90... mpif90 checking whether we are using the GNU Fortran compiler... no checking whether mpif90 accepts -g... yes checking version of mpif90... nvfortran 20.9-0 checking for Fortran flag to compile .f90 files... none setting F90... nvfortran setting MPIF90... mpif90 checking whether we are using the GNU C compiler... yes checking whether pgcc accepts -g... yes checking for pgcc option to accept ISO C89... none needed setting CC... pgcc setting CFLAGS... -fast -Mpreprocess checking whether we are using the GNU Fortran 77 compiler... no checking whether pgf90 accepts -g... yes setting F77... pgf90 using F90... nvfortran setting FFLAGS... -O1 setting F90FLAGS... $(FFLAGS) setting FFLAGS_NOOPT... -O0 setting CPP... cpp setting CPPFLAGS... -P -traditional -Uvector setting LD... mpif90 setting LDFLAGS... checking for Fortran flag to compile .f90 files... (cached) none checking whether Fortran compiler accepts -Mcuda... yes checking for nvcc... /apps/compilers/pgi/2020/Linux_x86_64/20.9/compilers/bin/nvcc checking whether nvcc works... no configure: WARNING: CUDA compiler has problems. checking for cuInit in -lcuda... no configure: error: in `/data_hpc/home/sitanshu/softwares/q-e-gpu-qe-gpu-6.6a2': configure: error: Couldn't find libcuda On Sun, Oct 18, 2020 at 12:50 PM Sitangshu Bhattacharya <sitang...@iiita.ac.in <mailto:sitang...@iiita.ac.in>> wrote: Thank you Peitro, but the link only tells about nvhpc. I couldn't get the pgi compilers there... Regards, Sitangshu On Sun, Oct 18, 2020 at 12:14 PM Sitangshu Bhattacharya <sitang...@iiita.ac.in <mailto:sitang...@iiita.ac.in>> wrote: Dear all, I am in search of a pgi compiler V20+ to run QE on a V100 GPU. I looked in the nvidia and pgi websites, but it seems some sort of tie up is needed between the guest and pgi organizations. As this may take some time, may I know if there are any quick download links...? Regards, ********************************************** Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D Assistant Professor, Room No. 2221, CC-1, Electronic Structure Theory Group, Department of Electronics and Communication Engineering, Indian Institute of Information Technology-Allahabad Uttar Pradesh 211 012 India Telephone: 91-532-2922000 Extn.: 2131 Web-page: http://profile.iiita.ac.in/sitangshu/ <http://profile.iiita.ac.in/sitangshu/> Institute: http://www.iiita.ac.in/ <http://www.iiita.ac.in/> -- ********************************************** Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D Assistant Professor, Room No. 2221, CC-1, Electronic Structure Theory Group, Department of Electronics and Communication Engineering, Indian Institute of Information Technology-Allahabad Uttar Pradesh 211 012 India Telephone: 91-532-2922000 Extn.: 2131 Web-page: http://profile.iiita.ac.in/sitangshu/ <http://profile.iiita.ac.in/sitangshu/> Institute: http://www.iiita.ac.in/ <http://www.iiita.ac.in/> -- ********************************************** Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D Assistant Professor, Room No. 2221, CC-1, Electronic Structure Theory Group, Department of Electronics and Communication Engineering, Indian Institute of Information Technology-Allahabad Uttar Pradesh 211 012 India Telephone: 91-532-2922000 Extn.: 2131 Web-page: http://profile.iiita.ac.in/sitangshu/ <http://profile.iiita.ac.in/sitangshu/> Institute: http://www.iiita.ac.in/ <http://www.iiita.ac.in/> -- ********************************************** Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D Assistant Professor, Room No. 2221, CC-1, Electronic Structure Theory Group, Department of Electronics and Communication Engineering, Indian Institute of Information Technology-Allahabad Uttar Pradesh 211 012 India Telephone: 91-532-2922000 Extn.: 2131 Web-page: http://profile.iiita.ac.in/sitangshu/ <http://profile.iiita.ac.in/sitangshu/> Institute: http://www.iiita.ac.in/ <http://www.iiita.ac.in/> -- ********************************************** Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D Assistant Professor, Room No. 2221, CC-1, Electronic Structure Theory Group, Department of Electronics and Communication Engineering, Indian Institute of Information Technology-Allahabad Uttar Pradesh 211 012 India Telephone: 91-532-2922000 Extn.: 2131 Web-page: http://profile.iiita.ac.in/sitangshu/ <http://profile.iiita.ac.in/sitangshu/> Institute: http://www.iiita.ac.in/ <http://www.iiita.ac.in/> -- ********************************************** Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D Assistant Professor, Room No. 2221, CC-1, Electronic Structure Theory Group, Department of Electronics and Communication Engineering, Indian Institute of Information Technology-Allahabad Uttar Pradesh 211 012 India Telephone: 91-532-2922000 Extn.: 2131 Web-page: http://profile.iiita.ac.in/sitangshu/ <http://profile.iiita.ac.in/sitangshu/> Institute: http://www.iiita.ac.in/ <http://www.iiita.ac.in/> _______________________________________________ Quantum ESPRESSO is supported by MaX (http://www.max-centre.eu/ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
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