[CP2K-user] [CP2K:11293] About energy change for the AIMD equlibration process

[Shuai Jiang]

Hi, Matthias,

Thanks. I checked the error_summary and all the 17 error tests are related 
with He-H system with cdft procedure. And some are slightly larger than the 
numerical tolerance while others are larger with several magnitudes. I look 
it up through google and this google group, it seems like it has something 
to do with the complier (Intel(R) Parallel Studio XE 2019 for Linux I am 
using). So since I am just intending to use the AIMD module, are those 
error tests related or maybe I could ignore them if they are not related? 
Please see the error_summary and summary.txt in the attachments. Thanks 
again.

在 2019年2月19日星期二 UTC-5上午2:49:04，Matthias Krack写道：
>
> Hi
>
>  
>
> A clean regression test run is the best way to validate a CP2K 
> installation. You should check the few failing tests, if these failures are 
> serious or just slightly larger than the numerical threshold value.
>
>  
>
> Matthias
>
>  
>
> *From:* cp... at googlegroups.com <javascript:> <cp... at googlegroups.com 
> <javascript:>> *On Behalf Of *Shuai Jiang
> *Sent:* Montag, 18. Februar 2019 17:25
> *To:* cp2k <cp... at googlegroups.com <javascript:>>
> *Subject:* Re: [CP2K:11293] About energy change for the AIMD equlibration 
> process
>
>  
>
> Hi, Matthias,
>
>  
>
> Thanks a lot. I am running classical MD for water cluster 
> pre-equilibration with flexible TIP3P force field and then run AIMD 
> according to the related literature for validation of the correct 
> installation of CP2K, so we will see that later. Is there a faster way to 
> make sure the installation is ok? I have ran the recommended Regression 
> Testing and most of them are correct (2709 out of 2734 tests for CP2K 7.0), 
> is this result enough to prove that the installation is ok? Thanks.
>
>
> 在 2019年2月18日星期一 UTC+8下午4:12:46，Matthias Krack写道：
>
> Hi 
>
>  
>
> The H2O-32.inp input is part of an input set to benchmark the scalability 
> of CP2K. Thus, it was designed in a first place for such purpose. The input 
> settings are not optimal for liquid water simulations using DFT (see recent 
> CP2K papers on water for better simulation protocols). Second, the initial 
> configuration was retrieved from an MD run using TIP5P. Though that 
> configuration might be a reasonable initial guess, it has not been 
> equilibrated for the selected DFT setup, e.g. TIP5P implies a fixed 
> molecular structure for all water molecules, which will cause significant 
> structure relaxations and thus energy fluctuations during the first ps. 
> That is most likely the reason for the observed drift and not the cp2k 
> installation.
>
>  
>
> Matthias
>
>  
>
> *From:* cp... at googlegroups.com <cp... at googlegroups.com> *On Behalf Of *Shuai 
> Jiang
> *Sent:* Sonntag, 17. Februar 2019 23:10
> *To:* cp2k <cp... at googlegroups.com>
> *Subject:* [CP2K:11285] About energy change for the AIMD equlibration 
> process
>
>  
>
> Dear all,
>
>  
>
> I tried to run the H2O-32.inp in the tests/QS/benchmark folder after 
> installing CP2K6.1 in the CentOS. And the figure within 250fs or so shows 
> the energy increases, which I think this may be called "drift". I think 
> this energy drift should not happen as the clusters have been equilibrated 
> under the TIP5P force fileld. I have looked it up in the google group and 
> found maybe it is due to the intel compiler(
> https://groups.google.com/forum/#!msg/cp2k/A2Rf79443D4/wjYK6lBbAQAJ). So 
> I tried reinstall the CP2K (5.1, 6.1, 7.0) as well as reinstall different 
> Intel compilers (Intel 2014, 2019). Even after all those trials, I could 
> still see the energy drift, could anyone tell me what's wrong? Thanks a lot.
>
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Summary of the regression tester run from 2019-02-19_23-29-30 using intel_mpi popt 
Number of FAILED  tests 6
Number of WRONG   tests 11
Number of CORRECT tests 2717
Number of NEW     tests 0
Total number of   tests 2734