[QE-users] QE installation error with gpu

sjang at sejong.edu sjang at sejong.edu
Fri Jun 28 16:18:51 CEST 2024 

Hi all,

I am new to QE. I am trying to install QE with GPU.  I installed nvidia
hpc_sdk v.24.5 for this on

/opt/nvidia/hpc_sdk/Linux_x86_64/24.5

My gpu is Geforce RTX 3080 (Ampere architecture I suppose).

 

After successful (?) configure command, I made "make all" and I got
following error.

To me, it seems nvcc compiler doesn't take '-gpu=cc80,cuda12.4' option.  

 

In fact,

$ which nvcc

/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4/bin/nvcc

$ nvcc -gpu=cc80,cuda12.4

nvcc fatal   : Unknown option '-gpu=cc80,cuda12.4'

 

I might be wrong though.

 

Any advice or help will be greatly apprecited.

Thank you very much in advance.

SJ

 

$make all

make[1]: Entering directory `/home/sjang/install/qe-7.3.1/UtilXlib'

/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/
bin/mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA
-D__DFTI -D__MPI -D__SCALAPACK  -cuda -gpu=cc80,cuda12.4
-I/home/sjang/install/qe-7.3.1//external/devxlib/src
-I/home/sjang/install/qe-7.3.1//external/devxlib/include -acc
-I/home/sjang/install/qe-7.3.1//external/devxlib/src -I.
-I/home/sjang/install/qe-7.3.1//include
-I/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/include -I.
-c parallel_include.f90

/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/
bin/mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA
-D__DFTI -D__MPI -D__SCALAPACK  -cuda -gpu=cc80,cuda12.4
-I/home/sjang/install/qe-7.3.1//external/devxlib/src
-I/home/sjang/install/qe-7.3.1//external/devxlib/include -acc
-I/home/sjang/install/qe-7.3.1//external/devxlib/src -I.
-I/home/sjang/install/qe-7.3.1//include
-I/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/include -I.
-c util_param.f90

/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/
bin/mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA
-D__DFTI -D__MPI -D__SCALAPACK  -cuda -gpu=cc80,cuda12.4
-I/home/sjang/install/qe-7.3.1//external/devxlib/src
-I/home/sjang/install/qe-7.3.1//external/devxlib/include -acc
-I/home/sjang/install/qe-7.3.1//external/devxlib/src -I.
-I/home/sjang/install/qe-7.3.1//include
-I/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/include -I.
-c clib_wrappers.f90

/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/
bin/mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA
-D__DFTI -D__MPI -D__SCALAPACK  -cuda -gpu=cc80,cuda12.4
-I/home/sjang/install/qe-7.3.1//external/devxlib/src
-I/home/sjang/install/qe-7.3.1//external/devxlib/include -acc
-I/home/sjang/install/qe-7.3.1//external/devxlib/src -I.
-I/home/sjang/install/qe-7.3.1//include
-I/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/include -I.
-c nvtx_wrapper.f90

/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/
bin/mpif90 -fast -Mcache_align -Mpreprocess -Mlarge_arrays -D__PGI -D__CUDA
-D__DFTI -D__MPI -D__SCALAPACK  -cuda -gpu=cc80,cuda12.4
-I/home/sjang/install/qe-7.3.1//external/devxlib/src
-I/home/sjang/install/qe-7.3.1//external/devxlib/include -acc
-I/home/sjang/install/qe-7.3.1//external/devxlib/src -I.
-I/home/sjang/install/qe-7.3.1//include
-I/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/include -I.
-c clocks_handler.f90

nvcc -O3 -D__PGI -D__CUDA -D__DFTI -D__MPI -D__SCALAPACK -I.
-I/home/sjang/install/qe-7.3.1//include
-I/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/include
-gpu=cc80,cuda12.4 -acc  -c cptimer.c

nvcc fatal   : Unknown option '-gpu=cc80,cuda12.4'

make[1]: *** [cptimer.o] Error 1

make[1]: Leaving directory `/home/sjang/install/qe-7.3.1/UtilXlib'

make: *** [libutil] Error 1

 

----------------------------------------------------------------------------
----------------------

Before 'make all' command, this is my configure command and resulting log

 

$echo $NVHPC_CUDA_HOME

/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4

 

$./configure F90=nvfortran
MPIF90=/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi
-4.1.5/bin/mpif90 CC=nvcc CXX=nvc++ --with-cuda=$NVHPC_CUDA_HOME
--prefix=$HOME/QE --with-cuda-cc=80 --with-cuda-runtime=12.4

 

..

..

all dependencies updated successfully

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
/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/compilers/bin/nvfortran accepts -g...
yes

checking for Fortran flag to compile .f90 files... none

checking for
/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/
bin/mpif90... no

checking whether we are using the GNU Fortran compiler... no

checking whether  accepts -g... no

configure: WARNING: MPIF90 not found: using MPIF90 anyway

checking version of
/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/
bin/mpif90... nvfortran 24.5-1

configure: WARNING: Check whether user-supplied F90 is consistent with
MPIF90 !!!

setting F90... nvfortran

setting MPIF90...
/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/
bin/mpif90

checking whether we are using the GNU C compiler... yes

checking whether nvcc accepts -g... yes

checking for nvcc option to accept ISO C89... none needed

setting CC... nvcc

setting CFLAGS... -O3

using F90... nvfortran

setting FFLAGS... -fast

setting F90FLAGS... -fast -Mcache_align -Mpreprocess -Mlarge_arrays

setting FFLAGS_NOOPT... -O0

setting FFLAGS_NOMAIN... -Mnomain

setting CPP... cpp

setting CPPFLAGS... -P -traditional -Uvector

setting LD...
/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/12.4/openmpi4/openmpi-4.1.5/
bin/mpif90

setting LDFLAGS...

checking whether Fortran compiler accepts -cuda -gpu=cuda12.4... yes

checking whether make sets $(MAKE)... yes

checking whether Fortran files must be preprocessed... no

checking for library containing dgemm... -lmkl_intel_lp64

setting BLAS_LIBS... -lmkl_intel_lp64 -lmkl_sequential -lmkl_core

checking FFT...

checking MASS...

checking for library containing mpi_init... none required

checking for library containing pdgemr2d... no

checking for library containing pdgemr2d... -lmkl_scalapack_lp64

checking ELPA...

checking for Environ... not used

checking if legacy plugins are enabled ...  no

checking for ranlib... ranlib

checking for wget... wget -O

setting WGET... wget -O

checking for git... git

setting DFLAGS... -D__PGI -D__CUDA -D__DFTI -D__MPI -D__SCALAPACK

setting IFLAGS... -I. -I$(TOPDIR)/include
-I/usr/local/intel/compilers_and_libraries_2020.4.304/linux/mkl/include

configure: creating ./config.status

config.status: creating install/make_lapack.inc

config.status: creating include/configure.h

config.status: creating make.inc

config.status: creating configure.msg

config.status: creating install/make_wannier90.inc

--------------------------------------------------------------------

ESPRESSO can take advantage of several optimized numerical libraries

(essl, fftw, mkl...).  This configure script attempts to find them,

but may fail if they have been installed in non-standard locations.

If a required library is not found, the local copy will be compiled.

 

The following libraries have been found:

  BLAS_LIBS=  -lmkl_intel_lp64  -lmkl_sequential -lmkl_core

  LAPACK_LIBS=

  SCALAPACK_LIBS=-lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64

  FFT_LIBS=

 

Please check if this is what you expect.

 

If any libraries are missing, you may specify a list of directories

to search and retry, as follows:

  ./configure LIBDIRS="list of directories, separated by spaces"

 

Parallel environment detected successfully.\

Configured for compilation of parallel executables.

 

For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).

--------------------------------------------------------------------

configure: success

 

 

----------------------------------------------------------------------------
----------------------

Here is my PATH info

 

echo $PATH
/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/compilers/extras/qd/bin:/opt/nvidia/hp
c_sdk/Linux_x86_64/24.5/cuda/bin:/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/
12.4/bin:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/mpi/bin:/opt/nvidia
/hpc_sdk/Linux_x86_64/24.5/compilers/bin:/home/sjang/software/xdrfile/bin:/h
ome/sjang/software/plumed272_intel/bin:/usr/local/mpi/intel19/openmpi-3.1.6/
bin:/home/sjang/software/GMX2021_plumed272_intel/bin:/home/sjang/vmd/bin:/ho
me/sjang/software/packmol:/home/sjang/software/rosetta_src_2021.16.61629_bun
dle/main/source/bin:/home/sjang/g16/g16/bsd:/home/sjang/g16/g16:/usr/local/i
ntel/compilers_and_libraries_2020.4.304/linux/bin/intel64:/usr/local/intel/c
ompilers_and_libraries_2020.4.304/linux/bin:/usr/local/intel/compilers_and_l
ibraries_2020.4.304/linux/mpi/intel64/libfabric/bin:/usr/local/intel/compile
rs_and_libraries_2020.4.304/linux/mpi/intel64/bin:/usr/local/intel/debugger_
2020/gdb/intel64/bin:/opt/rh/devtoolset-9/root/usr/bin:/usr/local/anaconda/3
/2021.05/bin:/usr/local/anaconda/3/2021.05/condabin:/opt/nvidia/hpc_sdk/Linu
x_x86_64/2024/cuda/12.4/bin:/usr/lib64/qt-3.3/bin:/usr/torque/sbin:/usr/torq
ue/bin:/opt/pbs/sbin:/opt/pbs/bin:/usr/local/jspcmds:.:/home/my_uer_name:/us
r/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/opt/dell/srvadmin/bin

 

 

----------------------------------------------------------------------------
----------------------

Here is my LD_LIBRARY_PATH info

 

echo $LD_LIBRARY_PATH 

/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/comm_libs/nvshmem/lib:/opt/nvidia/hpc_
sdk/Linux_x86_64/24.5/comm_libs/nccl/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/24
.5/math_libs/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/24.5/compilers/lib:/opt/
nvidia/hpc_sdk/Linux_x86_64/24.5/compilers/extras/qd/lib:/opt/nvidia/hpc_sdk
/Linux_x86_64/24.5/cuda/extras/CUPTI/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/
24.5/cuda/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4/extras/CUPTI
/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4/lib64:/opt/nvidia/hpc
_sdk/Linux_x86_64/24.5/math_libs:/usr/local/lib:/home/sjang/software/xdrfile
/lib:/home/sjang/software/plumed272_intel/lib:/usr/local/mpi/intel19/openmpi
-3.1.6/lib:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/compile
r/lib/intel64_lin:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/
mpi/intel64/libfabric/lib:/usr/local/intel/compilers_and_libraries_2020.4.30
4/linux/mpi/intel64/lib/release:/usr/local/intel/compilers_and_libraries_202
0.4.304/linux/mpi/intel64/lib:/usr/local/intel/compilers_and_libraries_2020.
4.304/linux/ipp/lib/intel64:/usr/local/intel/compilers_and_libraries_2020.4.
304/linux/mkl/lib/intel64_lin:/usr/local/intel/compilers_and_libraries_2020.
4.304/linux/tbb/lib/intel64/gcc4.8:/usr/local/intel/debugger_2020/python/int
el64/lib:/usr/local/intel/debugger_2020/libipt/intel64/lib:/usr/local/intel/
compilers_and_libraries_2020.4.304/linux/daal/lib/intel64_lin:/usr/local/int
el/compilers_and_libraries_2020.4.304/linux/daal/../tbb/lib/intel64_lin/gcc4
.4:/usr/local/intel/compilers_and_libraries_2020.4.304/linux/daal/../tbb/lib
/intel64_lin/gcc4.8:/opt/rh/devtoolset-9/root/usr/lib64:/opt/rh/devtoolset-9
/root/usr/lib:/opt/rh/devtoolset-9/root/usr/lib64/dyninst:/opt/rh/devtoolset
-9/root/usr/lib/dyninst:/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4/extr
as/CUPTI/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.4/lib64:/home/s
jang/g16/gv/lib

 

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240628/ad4bc02d/attachment.html>

More information about the users mailing list