[CP2K-user] [CP2K:13403] Re: Getting cp2k to work with ASE

[Sarah-K]

Hi,

Are you using CP2K on compute canada? If yes, I have some questions 
regarding the run script and I'd appreciate it if you could share some of 
your experience on submitting CP2K jobs on CC.

Best,
Sarah

On Wednesday, May 27, 2020 at 1:52:12 AM UTC-4 has... at gmail.com wrote:

> Hi Travis and thanks for the answer, 
>
> I opened the module file it looks like this :
>
> help([==[
>
> Description
> ===========
> CP2K is a freely available (GPL) program, written in Fortran 95, to 
> perform atomistic and molecular
> simulations of solid state, liquid, molecular and biological systems. It 
> provides a general framework for different
> methods such as e.g. density functional theory (DFT) using a mixed 
> Gaussian and plane waves approach (GPW), and
> classical pair and many-body potentials.
>
>
> More information
> ================
> - Homepage: http://www.cp2k.org/ 
> <https://l.facebook.com/l.php?u=http%3A%2F%2Fwww.cp2k.org%2F%3Ffbclid%3DIwAR0d4upjKF1WZ9slYpOAYk_KBpqyroUcCe7YLAUzVxdjMVYzAU8anhKVPZE&h=AT0GUT6aehbPgUR-5-QwLA7DrBuWcrTfOtHPLZwC7p08Y052jY55yyXfKx1Ro4Ga-Cv9VfjL4BQJ7zauxh2Eg5uns14FcSqiuDCmUDUKVUNGqbxCaHhL-8fxnBYLp1F7L-ZZpFrDgbI>
> ]==])
>
> whatis([==[Description: CP2K is a freely available (GPL) program, written 
> in Fortran 95, to perform atomistic and molecular
> simulations of solid state, liquid, molecular and biological systems. It 
> provides a general framework for different
> methods such as e.g. density functional theory (DFT) using a mixed 
> Gaussian and plane waves approach (GPW), and
> classical pair and many-body potentials. ]==])
> whatis([==[Homepage: http://www.cp2k.org/]== 
> <https://l.facebook.com/l.php?u=http%3A%2F%2Fwww.cp2k.org%2F]%3D%3D%3Ffbclid%3DIwAR3nXiDRuGLphcFPtw_kp2n1Q1LjDcurV3OnJ_OwlnjRQQlYnwGueIFhFUc&h=AT0GUT6aehbPgUR-5-QwLA7DrBuWcrTfOtHPLZwC7p08Y052jY55yyXfKx1Ro4Ga-Cv9VfjL4BQJ7zauxh2Eg5uns14FcSqiuDCmUDUKVUNGqbxCaHhL-8fxnBYLp1F7L-ZZpFrDgbI>
> ])
>
> local root = "/cvmfs/
> soft.computecanada.ca/easybuild/software/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1 
> <http://soft.computecanada.ca/easybuild/software/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1?fbclid=IwAR2mdxEnwJKR_KG9FB0iQBHiW7hjbPt0fEyQMA8Xr3cIAtRy3PohZtjXob4>
> "
>
> conflict("cp2k")
>
> depends_on("imkl/2018.3.222")
>
> prepend_path("PATH", pathJoin(root, "bin"))
> setenv("EBROOTCP2K", root)
> setenv("EBVERSIONCP2K", "4.1")
> setenv("EBDEVELCP2K", pathJoin(root, 
> "easybuild/avx512-MPI-intel2018.3-openmpi3.1-cp2k-4.1-easybuild-devel"))
>
> setenv("CP2K_DATA_DIR", "/cvmfs/
> soft.computecanada.ca/easybuild/software/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1/data 
> <http://soft.computecanada.ca/easybuild/software/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1/data?fbclid=IwAR0fNuB94-WIqsbRQ0YVJlTsv2H16PbtUX0_WI0ZxfsYszq8lReJMbNjr5o>
> ")
> -- Built with EasyBuild version 3.7.0
>
>
> Is the path to the executable ("local root') :
>  /cvmfs/
> soft.computecanada.ca/easybuild/software/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1 
> <http://soft.computecanada.ca/easybuild/software/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1?fbclid=IwAR22HKRmt7FIqYTe-97CuLSMVe6eG7gkiPqu7t-uqNiiS-_ux6-Ig_FVo4s>
>  ?
>
> Because i tried that, and it did not work...
>
> On Tue, May 26, 2020 at 4:24 PM Travis <po... at gmail.com> wrote:
>
>> Hi,
>>
>> This looks like you're giving a path to a module file, not the cp2k 
>> executable. If you open that module file in a text editor it should tell 
>> you the actual path to the executable. 
>>
>> -T
>>
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> To view this discussion on the web visit 
>> https://groups.google.com/d/msgid/cp2k/7e071fb1-7f52-49fa-b859-446a2540bbbd%40googlegroups.com
>> .
>>
>
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