[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
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:
where you must replace the .../../ with the proper path where you have
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).
Pradip K. Biswas, PhD.
Research Associate, Department of Chemistry;
Cleveland State University, Ohio-44115
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
> 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
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