[gmx-users] mdrun error with QM/MM with Gromacs-CPMD

[Pradip Kumar Biswas]

Hi Maham,

You need to edit the script 'cpmdmpi' so that it does have the path to 
access the cpmd.x from your working folder. The error message is due to 
that; it is not being able to access cpmd.x.

1. If you are using a serial version of CPMD then create a script 
'cpmdmpi' with the following line:

/.../.../cpmd.x CPMD_inp.run

where you must replace the .../../ with the proper path where you have 
your cpmd.x.

2. If you are using a parallel version of CPMD then edit the existing 
cpmdmpi script accordingly by replacing the paths like:
/Users/biswas/host_file   so that it refers to your host_file and  
~/bin/cpmd_mpi.x  so that it referes to the path og your cpmd.x (Note 
that here I renamed the mpi version of CPMD executable cpmd.x as 
cpmd_mpi.x; you do not need to do that; you can maintain cpmd.x).

best wishes,
pb

--
Pradip K. Biswas, PhD.
Research Associate, Department of Chemistry;
Cleveland State University, Ohio-44115
Phone: 1-216-875-9723
http://comppsi.csuohio.edu/groups/people/biswas.html
On Jun 14, 2006, at 10:29 AM, Mahnam wrote:

>
> In God We Trust
> Hello Dr Biswas
> Yes, our  run created  the output.pdb2gmx, output.grompp_em and 
> output.mdrun_em. Output.pdb2gmx and output.grompp_em  haven't any 
> error message but output.mdrun_em has an error .I attached it to this 
> mail. 
> Thank you very much in advance for your kindness and your reply.
> Sincerely yours
> Karim Mahnam
>  Institute of  Biochemistry  and  Biophysics (IBB)
> Tehran University
> P.O.box 13145-1384
> Tehran
> Iran
> http://www.ibb.ut.ac.ir/
>  
> <output.mdrun_em>_______________________________________________
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