Actually NVHPC 22.3 seems to work so only versions > 21.9 and < 22.3 are
not allowed
Paolo
On 23/05/2022 18:54, Louis Stuber via users wrote:
Hi Robert,
I think it’s an issue with PGI in NVHPC 22.3. Please use NVHPC 21.9
instead (PGI compiler).
Normally the configure script should catch it and prevent using NVHPC
22.3, unfortunately the check has been introduced only after QE 7.0.
Best,
Louis
*From:* users <users-boun...@lists.quantum-espresso.org> *On Behalf Of
*Robert MIJAKOVIC
*Sent:* Monday, May 23, 2022 5:23 PM
*To:* users@lists.quantum-espresso.org
*Subject:* [QE-users] [QE 7.0/GPU] Run built with CMake fails with cuFFT
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# Summary
QE 7.0/GPU compiled with CMake fails on our system in "routine
fft_scalar_cuFFT: cft_1z_gpu (8)".
# Version
qe-7.0-ReleasePack.tgz
# Environment
## Hardware
1. 2xAMD EPYC 7452
2. 4xNVIDIA A100
3. 512 GB RAM
## Software
1. OS: Rocky Linux release 8.5 (Green Obsidian)
2. NVHPC 22.3
3. OpenMPI 4.1.3 built with NVHPC 22.3
4. CUDA 11.3.1 with Driver 470.82.01
5. libxc 5.1.5
6. CMake 3.20.1
7. M4 1.4.19
# Steps to reproduce
## Configured with:
`-DQE_ENABLE_CUDA=1 -DQE_FFTW_VENDOR=Internal -DQE_ENABLE_LIBXC=1
-DQE_ENABLE_OPENMP=1 `
## Prebuild options
`cp $EBROOTLIBXC/include/*.mod Modules/mod/qe_modules && export
FPP='nvfortran -Mpreprocess -E' && export CPP='cpp -E' && export
FCPP='cpp -E' && `
## make options
`make all epw`
## Execute
srun
## Input files
QEF AUSURF112 benchmark
# Observed behaviour
When example is started it fails with:
```
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine fft_scalar_cuFFT: cft_1z_gpu (8):
cufftPlanMany failed
```
# Questions
1. What do I do wrong?
2. Why is there no option to set FFTW_VENDOR to cuFFT?
3. Why it got linked against cuFFT if FFTW_VENDOR is set to Internal?
Dr. rer. nat. Robert Mijaković | HPC System Software Architect
*Lux**Provide*
3, Op der Poukewiss | L-7795 Bissen
Grand-Duchy of Luxembourg
M (+352) 691 396 474
robert.mijako...@lxp.lu
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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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