[QE-users] [ge-GPU] compiling q-e-gpu-qe-gpu-6.7

Pietro Bonfa' pietro.bonfa at unipr.it
Wed Dec 16 14:37:35 CET 2020 

Dear Mohammad,

CUDA may be installed somewhere else, anyway, if you want to skip the 
environment check, you may configure QE with this command

./configure FC=pgf90 F90=pgf90 CC=pgcc --with-cuda=yes 
--enable-cuda-env-check=no  --with-cuda-runtime=SETME --with-cuda-cc=70 
--enable-openmp

Remember to set the cuda runtime according to what is provided by your 
setup.

Hope this helps,
best,
Pietro

---
Pietro Bonfà
University of Parma


On 12/16/20 9:10 AM, Mohammad Moaddeli wrote:
> Dear all,
> I am trying to compile the 6.7 version of the code using PGI 2020.
> I followed these steps:
> 
> *1) NVIDIA driver (NVIDIA-Linux-x86_64-450.80.02.rpm) is installed.*
> *the output of nvidia-smi:*
> 
> Wed Dec 16 09:07:11 2020
> +-----------------------------------------------------------------------------+
> | NVIDIA-SMI 450.80.02    Driver Version: 450.80.02    CUDA Version: 
> 11.0     |
> |-------------------------------+----------------------+----------------------+
> | GPU  Name        Persistence-M| Bus-Id        Disp.A | Volatile 
> Uncorr. ECC |
> | Fan  Temp  Perf  Pwr:Usage/Cap|         Memory-Usage | GPU-Util 
>   Compute M. |
> |                               |                      |               
> MIG M. |
> |===============================+======================+======================|
> |   0  TITAN V             Off  | 00000000:06:00.0 Off |                 
>   N/A |
> | 27%   37C    P0    32W / 250W |      0MiB / 12066MiB |      0%     
>   Default |
> |                               |                      |                 
>   N/A |
> +-------------------------------+----------------------+----------------------+
> |   1  TITAN V             Off  | 00000000:07:00.0 Off |                 
>   N/A |
> | 25%   37C    P0    35W / 250W |      0MiB / 12066MiB |      0%     
>   Default |
> |                               |                      |                 
>   N/A |
> +-------------------------------+----------------------+----------------------+
> 
> +-----------------------------------------------------------------------------+
> | Processes:                                                             
>       |
> |  GPU   GI   CI        PID   Type   Process name                  GPU 
> Memory |
> |        ID   ID                                                   Usage 
>       |
> |=============================================================================|
> |  No running processes found                                           
>        |
> +-----------------------------------------------------------------------------+
> 
> *The output of pgaccelinfo:*
> 
> CUDA Driver Version:           11000
> NVRM version:                  NVIDIA UNIX x86_64 Kernel Module 
>   450.80.02  Wed Sep 23 01:13:39 UTC 2020
> 
> Device Number:                 0
> Device Name:                   TITAN V
> Device Revision Number:        7.0
> Global Memory Size:            12652838912
> Number of Multiprocessors:     80
> Concurrent Copy and Execution: Yes
> Total Constant Memory:         65536
> Total Shared Memory per Block: 49152
> Registers per Block:           65536
> Warp Size:                     32
> Maximum Threads per Block:     1024
> Maximum Block Dimensions:      1024, 1024, 64
> Maximum Grid Dimensions:       2147483647 x 65535 x 65535
> Maximum Memory Pitch:          2147483647B
> Texture Alignment:             512B
> Clock Rate:                    1455 MHz
> Execution Timeout:             No
> Integrated Device:             No
> Can Map Host Memory:           Yes
> Compute Mode:                  default
> Concurrent Kernels:            Yes
> ECC Enabled:                   No
> Memory Clock Rate:             850 MHz
> Memory Bus Width:              3072 bits
> L2 Cache Size:                 4718592 bytes
> Max Threads Per SMP:           2048
> Async Engines:                 7
> Unified Addressing:            Yes
> Managed Memory:                Yes
> Concurrent Managed Memory:     Yes
> Preemption Supported:          Yes
> Cooperative Launch:            Yes
>    Multi-Device:                Yes
> Default Target:                cc70
> 
> Device Number:                 1
> Device Name:                   TITAN V
> Device Revision Number:        7.0
> Global Memory Size:            12652838912
> Number of Multiprocessors:     80
> Concurrent Copy and Execution: Yes
> Total Constant Memory:         65536
> Total Shared Memory per Block: 49152
> Registers per Block:           65536
> Warp Size:                     32
> Maximum Threads per Block:     1024
> Maximum Block Dimensions:      1024, 1024, 64
> Maximum Grid Dimensions:       2147483647 x 65535 x 65535
> Maximum Memory Pitch:          2147483647B
> Texture Alignment:             512B
> Clock Rate:                    1455 MHz
> Execution Timeout:             No
> Integrated Device:             No
> Can Map Host Memory:           Yes
> Compute Mode:                  default
> Concurrent Kernels:            Yes
> ECC Enabled:                   No
> Memory Clock Rate:             850 MHz
> Memory Bus Width:              3072 bits
> L2 Cache Size:                 4718592 bytes
> Max Threads Per SMP:           2048
> Async Engines:                 7
> Unified Addressing:            Yes
> Managed Memory:                Yes
> Concurrent Managed Memory:     Yes
> Preemption Supported:          Yes
> Cooperative Launch:            Yes
>    Multi-Device:                Yes
> Default Target:                cc70
> 
> *2) PGI compiler is installed:*
> *yum install nvhpc-20-11-20.11-1.x86_64.rpm nvhpc-2020-20.11-1.x86_64.rpm
> *
> *PATHs that are set in ~/.bashrc file:
> *
> *
> *
> export PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/20.11/cuda/11.1/bin:$PATH
> export PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/20.11/cuda/11.1/include:$PATH
> export 
> LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/20.11/cuda/11.1/lib64:$LD_LIBRARY_PATH
> export 
> LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/20.11/cuda/11.1/extras/CUPTI/lib64:$LD_LIBRARY_PATH
> export 
> LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/20.11/cuda/11.1/lib64/stubs:$LD_LIBRARY_PATH
> NVARCH=`uname -s`_`uname -m`; export NVARCH
> NVCOMPILERS=/opt/nvidia/hpc_sdk; export NVCOMPILERS
> MANPATH=$MANPATH:$NVCOMPILERS/$NVARCH/20.11/compilers/man; export MANPATH
> PATH=$NVCOMPILERS/$NVARCH/20.11/compilers/bin:$PATH; export PATH
> PATH=$NVCOMPILERS/$NVARCH/20.11/compilers/include:$PATH; export PATH
> LD_LIBRARY_PATH=$NVCOMPILERS/$NVARCH/20.11/compilers/lib:$PATH; export 
> LD_LIBRARY_PATH
> export PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/20.11/comm_libs/mpi/bin:$PATH
> export 
> PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/20.11/comm_libs/mpi/include:$PATH
> export 
> LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/20.11/comm_libs/mpi/lib:$LD_LIBRARY_PATH
> export 
> LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/20.11/math_libs/11.1/lib64:$LD_LIBRARY_PATH
> export 
> LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/20.11/math_libs/11.1/lib64/stubs:$LD_LIBRARY_PATH*
> *
> *
> *
> *3) compiling the code using:*
> *./configure FC=pgf90 F90=pgf90 F77=pgf90 CC=pgcc MPIF90=mpif90 
> --with-cuda=/opt/nvidia/hpc_sdk/Linux_x86_64/20.11/cuda 
> --with-cuda-runtime=11.1 --with-cuda-cc=70 --enable-openmp 
> --with-scalapack=no*
> 
> 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 20.11-0
> 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
> 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=cuda11.1... yes
> checking for nvcc... 
> /opt/nvidia/hpc_sdk/Linux_x86_64/20.11/compilers/bin/nvcc
> checking whether nvcc works... no
> configure: WARNING: CUDA compiler has problems.
> checking for cuInit in -lcuda... no
> configure: error: in `/codes/qe_6.7_GPU/q-e-gpu-qe-gpu-6.7':
> configure: error: Couldn't find libcuda
> See `config.log' for more details*
> *
> *
> *
> *
> *
> *
> *
> *Any Help will be greatly appreciated.*
> *
> *
> *
> *
> *
> *
> *P.S.*
> *When I run nvcc in terminal, the following error appears:*
> $ which nvcc
> /opt/nvidia/hpc_sdk/Linux_x86_64/20.11/compilers/bin/nvcc
> **
> $ nvcc
> nvcc-Error-CUDA version 10.2 was not installed with this HPC SDK: 
> /opt/nvidia/hpc_sdk/Linux_x86_64/20.11/cuda/10.2/bin
> 
> 
> *Best,*
> *Mohammad Moaddeli*
> *Shiraz University*
> **
> **
> 
> _______________________________________________
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