[CP2K-user] [CP2K:11104] Re: van der Waals regtests fail on Intel KNL, and build glitches

Ronald Cohen rco... at carnegiescience.edu
Sat Jan 5 23:27:57 CET 2019


> 
> I don’t know what you mean by the toolchain. I followed the directions for compiling for Intel using the arch file. I  think that uses the toolchain in the arch file. I  tried using both the 2018 and 2019 Intel compilers. I don’t use gcc on my KNL system. If I type gcc -v it says 6.3.0 and is the most up to date on debian apparently. I think the problem is with reduction loops that are not marked in the OMP tags, and maybe variables that should be private not marked. Note it passes hundreds of the regtests but just fails on the vDW ones. 
> 
> Ron
> 
> 
> 
> 
>> On 5. Jan 2019, at 06:43, Anton Kudelin <archm... at gmail.com <mailto:archm... at gmail.com>> wrote:
>> 
>> What was the result of using the toolchain? Could you recompile the CP2K environment with a fresh GCC (7.4, 8.2, or any other that supports KNL extensions) by hand or by the toolchain? Also I'd like to look at output files which gave 'RUNTIME FAIL'.
>> 
>> On Friday, January 4, 2019 at 4:52:21 PM UTC+3, Ronald Cohen wrote:
>> Yes, I did use the tool chain. The arch file is here. It has only minor changes from the distributed one.
>> Thank you!
>> 
>> Ron
>> 
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