problem about how to run a task using cp2k-6.1

[jitong yan]

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 :(

[pavan kumar behara]

Hi,

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.

Best,

Pavan.

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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

www.linkedin.com/pub/pavan-kumar-behara/1a/23b/a02/

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