Problem with vasp6.2.1 compiled with intel oneAPI
Posted: 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 .
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: I attach input files as well: Any help would be very appreciated.
Best regards,
Andreas Kyritsakis
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 .
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: I attach input files as well: Any help would be very appreciated.
Best regards,
Andreas Kyritsakis