Problem with vasp6.2.1 compiled with intel oneAPI

[andkyr]

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

[alexey.tal]

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]

Hi,

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

Best,
Andreas