CP2K Regtesting on Intel Compiler

[Rafael Soler-Crespo]

Hi Matthias,

Thank you greatly for the help! Through your information, I was able to 
confirm that my code is indeed working correctly for the features I want 
(even though other parts of the code crash due to missing library or -- 
gulp -- compiling issues). At least in this way, I will be able to move my 
project along and try to get a 100% working compiled copy on the side.

Thanks for your help,
Rafa

On Thursday, October 24, 2013 1:56:24 AM UTC-5, Matthias Krack wrote:
>
> Hi Rafa,
>
> you can download the reference outputs of the most recent CP2K trunk 
> version used by the automatic regression tester here<http://people.web.psi.ch/krack/cp2k/regtest/trunk_LAST-Linux-x86-64-g95-popt.tar.bz2>and the reference outputs for the CP2K version 2.3 and 2.4 are also 
> available via http://people.web.psi.ch/krack/cp2k/regtest/regtest.html
> These outputs will differ from your results, because they were generated 
> using a different compiler (g95) and hardware combination and the requested 
> numerical tolerance for many test inputs is quite tight. Therefore I would 
> focus on the test inputs which are testing features of CP2K you are 
> interested in.
>
> Matthias
>
>
> On Wednesday, October 23, 2013 9:56:28 PM UTC+2, Rafael Soler-Crespo wrote:
>>
>> Hi Matthias,
>>
>> As you mentioned, I was patient and the process occurred normally. Now, I 
>> am getting that some tests failed and some tests were NEW. Of course, this 
>> is because I don't have a reference to test against. Where can I find this 
>> reference to check if my code is compiled correctly? I tried looking at the 
>> header in *do_regtest* but I didn't find anything.
>>
>> Thanks,
>> Rafa
>>
>> On Tuesday, October 22, 2013 1:50:48 AM UTC-5, Matthias Krack wrote:
>>>
>>> Hi Rafa,
>>>
>>> the generation of the first Changelog may take 10-20 min and in this 
>>> time no change occurs in the folders. It is simply the runtime of the 
>>> svncl.pl script building the Changelog for the full revision history of 
>>> CP2K. The next update run will require only a few seconds. So just try to 
>>> be patient for the first time as the printed comment suggests.
>>>
>>> Matthias
>>>
>>>
>>> On Monday, October 21, 2013 11:50:02 PM UTC+2, Rafael Soler-Crespo wrote:
>>>>
>>>> Hi all,
>>>>
>>>> I've been trying to setup regtesting with the Intel Compiler, MPI 
>>>> Version. However, for some reason, the testing script (do_regtest) hangs on 
>>>> writing the Changelog for the first time. To make sure all is fine, I am 
>>>> tracking the process using *$ ls -l* but no change of time occurs in 
>>>> the folders associated with the regtesting. Is there some specific reason 
>>>> as to why this might be happening?
>>>>
>>>> Thanks,
>>>> Rafa
>>>>
>>>> P.S: I have attached my regtesting script (sections to be changed) 
>>>> below.
>>>>
>>>> # The following variable definitions can now be loaded from a
>>>> # site-specific configuration using the -config option. Create one
>>>> # configuration file for each architecture/compiler using these as a
>>>> # template (and don't forget to include a modified cp2k_prefix for MPI
>>>> # runs as well!).
>>>> export LC_ALL=C
>>>> export FORT_C_NAME=intel
>>>> # Might consider following export to be done, too
>>>> #export MPI_F90=mpif90
>>>> export MPI_F90=mpiifort
>>>> dir_base=$PWD
>>>> cp2k_version=popt
>>>> dir_triplet=Linux-x86-64-${FORT_C_NAME}
>>>> export ARCH=${dir_triplet}
>>>> cp2k_dir=cp2k/cp2k # Since SVN creates a cp2k folder with another cp2k 
>>>> folder within it. The second one has 3 folders: potentials, basis_sets, 
>>>> cp2k.
>>>> maxtasks=1
>>>> numprocs=1
>>>> export OMP_NUM_THREADS=1
>>>> emptycheck="NO"
>>>> leakcheck="NO"
>>>>
>>>
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