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/
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