Test suite when VASP is compiled using Intel 2020.1.217

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

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Test suite when VASP is compiled using Intel 2020.1.217

#1 Post by john_low1 » Wed Feb 10, 2021 2:29 pm

I have found that the 2018 toolchain has numerical issues with instruction sets newer than AVX2. I am using Intel 2020.1.217 for this build. I have found that VASP built with this toolset fails on tests involving the Andersen thermostat in the VASP test-suite. I have listed them below.

andersen_nve_constrain_fixed andersen_nve_constrain_fixed_MDALGO=11 andersen_nve_constrain_fixed_MDALGO=11_RPR andersen_nve_constrain_fixed_RPR andersen_nve_fixed andersen_nve_fixed_MDALGO=11 andersen_nve_fixed_MDALGO=11_RPR andersen_nve_fixed_RPR andersen_nvt_fixed andersen_nvt_fixed_MDALGO=11 andersen_nvt_fixed_MDALGO=11_RPR andersen_nvt_fixed_RPR

John Low
Argonne National Laboratory

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Re: Test suite when VASP is compiled using Intel 2020.1.217

#2 Post by henrique_miranda » Mon Feb 15, 2021 11:58 am

This post was originally made on a different thread:

This is a different question so I made a new thread.
Could you please post the log file with the exact error that you got in this run?

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Re: Test suite when VASP is compiled using Intel 2020.1.217

#3 Post by roger_amos1 » Fri Feb 26, 2021 10:35 pm

I have also come across this problem in vasp.6.2.0 (and vasp6.1.2) It is due to the use of xHost in the standard makefiles.

The attached two outputs were run on a large Intel SkyLake cluster at the Australian National University.
They used Intel compilers and libraries 2020.0.166 which is one of the 'verified' toolchains.
The standard makefile.include makefile.include.linux_intel_omp was used.

The output labelled 'fail' was from a program build with -xHost, as in the supplied files.
The output labelled 'correct' was build without using xHost.
The job example is andersen_nve_constrain_fixed from the test suite, but all jobs with andersen+fixed fail the same way, using xHost, but work without.
If you want someone more specific, they fail if AVX512 instructions are requested.
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