We have built VASP 6.3.2 with NVHPC 22.5 to use with GPUs. The GPUs we have are V100 with 32G of memory. We are requesting 32 processors and 2 GPUs on the compute node. When the job runs, we get the following error
running on 32 total cores
distrk: each k-point on 32 cores, 1 groups
distr: one band on 1 cores, 32 groups
OpenACC runtime initialized ... 2 GPUs detected
WARNING: INIT_ACC: several MPI-ranks need to share a GPU, which is not
supported by NCCL. The use of NCCL will be switched off. To avoid this,
reduce the number of MPI-ranks: #-of-ranks <= #-of-GPUs (on every node!).
vasp.6.3.2 27Jun22 (build Dec 21 2022 14:13:29) complex
POSCAR found type information on POSCAR Pt
POSCAR found : 1 types and 55 ions
scaLAPACK will be used selectively (only on CPU)
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
POSCAR found type information on POSCAR Pt
POSCAR found : 1 types and 55 ions
POSCAR, INCAR and KPOINTS ok, starting setup
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ACC_CUFFT_MAKEPLAN: could not create plan |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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I am guessing we don't have something set up right, but not sure what direction to go.
Jeff
UH IT - HPC
ACC_CUFFT_MAKEPLAN with version 6.3.2 with GPU
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Re: ACC_CUFFT_MAKEPLAN with version 6.3.2 with GPU
Dear jsarlo,
sorry for the late reply, apparently this post slipped through the cracks.
Could you please upload makefile.include as well as all input files including the OUTCAR.
sorry for the late reply, apparently this post slipped through the cracks.
Could you please upload makefile.include as well as all input files including the OUTCAR.