Dear Louis and Pierto, Thanks for your effort in this... Infact, I tried with cuda 10.2 and with the version offered by Peirto: https://gitlab.com/QEF/q-e-gpu/-/archive/hotfix/q-e-gpu-hotfix.tar.bz2
$ ./install/configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpif90 --with-cuda=/apps/compilers/pgi/2020/Linux_x86_64/20.9/cuda/ --with-cuda-runtime=10.2 --with-cuda-cc=70 --enable-openmp --with-scalapack=no LIBS=-L/apps/compilers/pgi/2020/Linux_x86_64/20.9/cuda//lib64 -L/apps/compilers/pgi/2020/Linux_x86_64/20.9/cuda//lib64/stubs/ Both compilation and make pw are successfully installed. But now it seems that when I try to run the job, the binary doesn't get loaded on the gpu processor, so no output/report file is generated. After scratching my head for a long time, eventually, I came down to 6.1 version, which is now running smoothly, no problem... But I will try on the 6.6a1 and will let you know soon. Thanks! Sitangshu On Mon, Nov 2, 2020 at 12:22 PM Sitangshu Bhattacharya < sitang...@iiita.ac.in> 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> 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> 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> 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> 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> 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/ >>>>>> Institute: 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/ >>>>> Institute: 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/ >>>> Institute: 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/ >>> Institute: 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/ >> Institute: 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/ > Institute: 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/ Institute: http://www.iiita.ac.in/
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