[CP2K-user] [CP2K:12961] problem about how to run a task using cp2k-6.1

pavan kumar behara pavan... at gmail.com
Sat Mar 7 20:00:14 UTC 2020


>From the screenshot it looks like you built the toolchain successfully. Now
you can build cp2k as mentioned in the instructions. You can do a
regression test after compilation which gives you a summary of correct and
wrong tests. To do tests simply add "test" at the end of your make
invocation, for example * make -j 112 ARCH=local VERSION="popt" test*
would test the popt executable. If you check the output of this regression
test you would find *cp2k_prefix* which shows how the tests are executed.
You may use the same way of execution with your input files.


On Sat, Mar 7, 2020 at 11:38 AM jitong yan <yanjit... at gmail.com> wrote:

> i had followed the tips as picture say and there was no error, but what is
> embarrassing is  that i do not know how to run a task at all so ...
> 1.Did i compile the cp2k sucessfully?
> 2.which command can run a task using cp2k?
> my server had two Intel Xeon Platinum 8180,i think mpirun like vasp maybe
> useful but it didn't work
> can someone give me some advice, i will be very very appreciate.
> P.S. i am a very beginner :(
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Pavan Kumar Behara
Department of Chemical and Biological Engineering
514 Furnas Hall
University at Buffalo, The State University of New York
Buffalo, NY 14260-4200
Tel: 814-441-7156
<ko... at buffalo.edu>
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