Thank you, I’m working with your input variables and the latest DEVELOPMENT version downloaded yesterday.
There should be something wrong with configure. The error I’m facing is configure: error: in `/home/cantele/q-e-develop': configure: error: Couldn't find libcuda See `config.log' for more details If I look within config.log it tries to make the following compilation: pgcc -o conftest -g -O2 conftest.c -lcuda -L/opt/nvidia/hpc_sdk/Linux_x86_64/21.3/cuda/11.2/lib64 -lcuda -lcudart -lcublas -lcufft >&5 And indeed, at the end, the summary of the variables reports, among the others: CUDA_LDLIBS=' -L/opt/nvidia/hpc_sdk/Linux_x86_64/21.3/cuda/11.2/lib64 -lcuda -lcudart -lcublas -lcufft’ However, /opt/nvidia/hpc_sdk/Linux_x86_64/21.3/cuda/11.2/lib64 does NOT contain libcufft, libcublas but only libcudart. The former are within /opt/nvidia/hpc_sdk/Linux_x86_64/21.3/REDIST/math_libs/11.2/lib64/ but it seems that configure does not look through all the directories in LD_LIBRARY_PATH. Is that possible? Thanks in any case, I’ll let you know if I manage to solve those issues. Giovanni > On 15 Apr 2021, at 22:22, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > > This is what I have used, with some success. If you do not have MKL > libraries, you should get > BLAS_LIBS=-llapack -lblas > or something like that > > Paolo > > On Thu, Apr 15, 2021 at 5:27 PM Giovanni Cantele > <giovanni.cant...@spin.cnr.it <mailto:giovanni.cant...@spin.cnr.it>> wrote: > I downloaded the latest development version. Could you share the needed > configure options and environment variables that allowed you to get a clean > compilation? > > Thank you again, > > Giovanni > >> On 15 Apr 2021, at 14:50, Giovanni Cantele <giovanni.cant...@spin.cnr.it >> <mailto:giovanni.cant...@spin.cnr.it>> wrote: >> >> It was the lates stable (qe-6.7-ReleasePack.tgz). >> >> Where can I find the all needed environment variables? >> >> Thanks, >> >> Giovanni >> >>> On 15 Apr 2021, at 14:44, Paolo Giannozzi <p.gianno...@gmail.com >>> <mailto:p.gianno...@gmail.com>> wrote: >>> >>> On Thu, Apr 15, 2021 at 2:01 PM Giovanni Cantele >>> <giovanni.cant...@spin.cnr.it <mailto:giovanni.cant...@spin.cnr.it>> wrote: >>> >>> I’m trying to compile the latest QE version >>> >>> "latest stable" or "latest development"? GPU support is work in progress >>> (or maybe "in regress"): don't count on the stable version to support the >>> latest compiler. >>> >>> I can tell you for sure that with a correct nvidia hpc_sdk 21.3 >>> installation + all needed environment variables defined + all needed >>> configure options (+ MKL libraries: I don't trust too much blas and lapack >>> from the nvidia compiler) the latest development version compiles and works. >>> >>> Paolo >>> -- >>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >>> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy >>> Phone +39-0432-558216, fax +39-0432-558222 >>> >>> _______________________________________________ >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu >>> <http://www.max-centre.eu/>) >>> users mailing list users@lists.quantum-espresso.org >>> <mailto:users@lists.quantum-espresso.org> >>> https://lists.quantum-espresso.org/mailman/listinfo/users >>> <https://lists.quantum-espresso.org/mailman/listinfo/users> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu >> <http://www.max-centre.eu/>) >> users mailing list users@lists.quantum-espresso.org >> <mailto:users@lists.quantum-espresso.org> >> https://lists.quantum-espresso.org/mailman/listinfo/users >> <https://lists.quantum-espresso.org/mailman/listinfo/users> > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu > <http://www.max-centre.eu/>) > users mailing list users@lists.quantum-espresso.org > <mailto:users@lists.quantum-espresso.org> > https://lists.quantum-espresso.org/mailman/listinfo/users > <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 > Phone +39-0432-558216, fax +39-0432-558222 > > <cuda.txt>_______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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