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

Pradip Kumar Biswas p.biswas at csuohio.edu
Wed Jun 14 17:55:11 CEST 2006

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,

Pradip K. Biswas, PhD.
Research Associate, Department of Chemistry;
Cleveland State University, Ohio-44115
Phone: 1-216-875-9723
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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