Issues with Vasp 6.2.1 output result after compiling with Intel oneAPI toolkit.

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soyinbo@uj.ac.za
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Issues with Vasp 6.2.1 output result after compiling with Intel oneAPI toolkit.

#1 Post by soyinbo@uj.ac.za » Thu Jun 24, 2021 3:03 pm

Good Day,

Am currently having issues with my output results after using Intel oneAPI toolkit for compilation. I ran a simple H2O test found on Vasp wiki.
pls, find attached the makefile.include used for the compilation and the Error output.
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martin.schlipf
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Re: Issues with Vasp 6.2.1 output result after compiling with Intel oneAPI toolkit.

#2 Post by martin.schlipf » Fri Jun 25, 2021 6:55 am

Sorry, but you didn't provide enough information to reproduce the test on our end. Could you tell me which OS you use and the exact version of the compiler.

One noticeable thing is that your makefile.include differs from the recommended setup in the wiki and the arch folder. Please try using the default setup and see if that fixes your error.

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Re: Issues with Vasp 6.2.1 output result after compiling with Intel oneAPI toolkit.

#3 Post by soyinbo@uj.ac.za » Fri Jun 25, 2021 8:40 am

Thank you, Martin.

Ubuntu 18.04 Operating system is used.
Intel oneAPI HPC Toolkit (both Base kit and HPC kit) is used for compilation.
Vasp 6.2.0 is currently used.

having done the compilation with the exact "makefile.include.linux_intel" in the arch folder, the same error output was given.

All the procedure for running a simple H2O simulation from the Vasp wiki was followed.

Find attached the "makefile.include" file and Error report.
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martin.schlipf
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Re: Issues with Vasp 6.2.1 output result after compiling with Intel oneAPI toolkit.

#4 Post by martin.schlipf » Fri Jun 25, 2021 2:07 pm

I successfully installed and ran VASP with the following setup and the default makefile.include

Code: Select all

$ lsb_release -a
No LSB modules are available.
Distributor ID: Ubuntu
Description:    Ubuntu 18.04.5 LTS
Release:        18.04
Codename:       bionic

Code: Select all

$ ifort --version
ifort (IFORT) 2021.2.0 20210228
Copyright (C) 1985-2021 Intel Corporation.  All rights reserved.

Code: Select all

$ mpirun --version
Intel(R) MPI Library for Linux* OS, Version 2021.2 Build 20210302 (id: f4f7c92cd)
Copyright 2003-2021, Intel Corporation.
One thing I ran into is that you need to remember to set your stacksize to unlimited

Code: Select all

ulimit -s unlimited

soyinbo@uj.ac.za
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Re: Issues with Vasp 6.2.1 output result after compiling with Intel oneAPI toolkit.

#5 Post by soyinbo@uj.ac.za » Sat Jun 26, 2021 11:25 am

Hello Martin,

Thank you for your response.

All you said you did was initially done by me.

All the installation packages you highlighted are the same for my system and also the "bashrc" file already include "ulimit -s unlimited"

please find attached the bashrc file used.

Thank you.
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Re: Issues with Vasp 6.2.1 output result after compiling with Intel oneAPI toolkit.

#6 Post by martin.schlipf » Mon Jun 28, 2021 12:51 pm

Well I don't know, how I can help you here. If we both run exactly the same version of the codes on the same operating system, but get different results, it is hard to give any particular good advice.

What you could try is to set up a clean virtual machine and install the required packages from scratch. Then hopefully this error does not exist.

Alternatively, you can try to compile the code with some compiler warnings enabled (-traceback -debug -g -check bounds) end see if that raises an comprehensible error message that I can work on.

If the latter fails you can run the code through valgrind (valgrind --leak-check=full --show-leak-kinds=all --track-origins=yes --verbose --log-file=valgrind-out.txt ./path/to/vasp_std).

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Re: Issues with Vasp 6.2.1 output result after compiling with Intel oneAPI toolkit.

#7 Post by soyinbo@uj.ac.za » Tue Jun 29, 2021 3:49 pm

A big thank you to Martin,

Am also confused and exhausted. Have compiled Vasp using Intel parallel_studio_xe_2019_update3_cluster_edition about some months ago and it was very successful. But my license got expired and the renewer is a bit difficult.

Please, can you share your "bashrc" file and "Make include" file to compare. I believe something is missing in mine.

Thank you.

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Re: Issues with Vasp 6.2.1 output result after compiling with Intel oneAPI toolkit.

#8 Post by martin.schlipf » Wed Jun 30, 2021 7:58 am

In the attached file, I put the bashrc from the virtual machine. Note that it is missing the ulimit -s unlimited which I typed by hand. I also added a list of all the installed packages on the machine, so you can check if you use an older version of any of them. As for the makefile.include, I used the default one provided with the code in arch/makefile.include.linux_intel.
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Re: Issues with Vasp 6.2.1 output result after compiling with Intel oneAPI toolkit.

#9 Post by soyinbo@uj.ac.za » Wed Jun 30, 2021 1:05 pm

Hello Martin,

I reinstalled the intel oneAPI compiler and also build the necessary essentials. it finally worked. thank you.

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