Problem with vasp6.2.1 compiled with intel oneAPI

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.

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andkyr
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Problem with vasp6.2.1 compiled with intel oneAPI

#1 Post by andkyr » Thu Jan 27, 2022 5:03 pm

Hi,

I have the following problem with compiling vasp.6.2.1 with intel oneAPI. My machine is AMD Ryzen Threadripper 3990X 64-core

I compile it with oneAPI (2021.4) following this procedure:

Copy arch/makefile.include_intel to makefile.include
change -xHOST to -march=core-avx2
make
compiles fine Then when I run the testsuite, many tests pass normally, but it gets stuck to HEG_333_LW. See the attached screenshot: large_slab.tar.gz
.
You can see at the htop window that the process uses a lot of kernel cpu time (see red bars). See


When I run my own test, in a small bulk system it runs fine, but in a big slab system it runs into exactly the same problem. Here is the screenshot:
large_slab_screenshot.png
I attach input files as well:
large_slab.tar.gz
Any help would be very appreciated.

Best regards,
Andreas Kyritsakis
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alexey.tal
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Re: Problem with vasp6.2.1 compiled with intel oneAPI

#2 Post by alexey.tal » Mon Jan 31, 2022 1:19 pm

Hi,

This issued could be related to the fabrics control in the Intel MPI library.
Can you try setting the argument I_MPI_FABRICS=shm in your mpirun command?

Code: Select all

mpirun -np 64 -genv I_MPI_FABRICS=shm vasp_std

andkyr
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Re: Problem with vasp6.2.1 compiled with intel oneAPI

#3 Post by andkyr » Tue Feb 01, 2022 9:47 am

Hi,

I tested it and it works fine with this command. Thank you very much Alexey.

Best,
Andreas

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