[gmx-users] HPC mpi how to run

[Justin A. Lemkul]

gromacs wrote:
> Hi ,
>  
> I have installed PSFTP and PuTTY. I have seen the Gromacs-4.0.7 in ./opt 
> in wivenhoe (cluster), and i know how to upload my file to my folder 
> using PSFTP. However i donot know how to run it in HPC; when i using 
> Gromacs-4.0.7 in my desktop, if the Gromacs is installed properly, there 
> will be a line when i type the command 'luck'.
>  
> How can i see the gromacs whether it istalled properly?
> how can i run simulations on HPC? 

Add the Gromacs installation to your PATH and proceed as you would anything 
else.  Beyond that, consult your sysadmin for help.  The exact sequence of 
commands will be dictated by your MPI environment, presence/absence of a queuing 
system, etc.

-Justin

> Thanks!
>  
> 
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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