Dear Christian,
Gromacs-CPMD qmmm do not have a seperate mailing list and mainly we communicate in this Gromacs mailing list and also occassionally to the CPMD list if the problem is purely CPMD specific. I forward a copy of your message to the Gromacs mailing list.
Coming to your problem with the qmmm mpirun, the message "CPMD is waiting for QMSTAT" is not due to anything like all your nodes looking for 'QMSTART'. The search for 'QMSTART' is in a loop over time and in your case, the main node is not being able to find the QMSTART.
This appears to be a problem with the path. QMSTART is created in your working directory where you have the pdb file and Gromacs rgmx script (please check if it is there). Now, if your cpmd.x is not accessible from that directory and you are running cpmd.x from somewhere else then <mpirun cpmd.x CPMD_inp.run> will not find QMSTART. I do not know exactly what's going on in your case. If you have already checked that the serial qm/mm run is doing well then please let me know more detail about your mpi environment.
best,
pb.
-----Forwarded by Pradip K Biswas/p.biswas/CSUOHIO on 11/06/2006 10:43AM -----Gromacs-CPMD qmmm do not have a seperate mailing list and mainly we communicate in this Gromacs mailing list and also occassionally to the CPMD list if the problem is purely CPMD specific. I forward a copy of your message to the Gromacs mailing list.
Coming to your problem with the qmmm mpirun, the message "CPMD is waiting for QMSTAT" is not due to anything like all your nodes looking for 'QMSTART'. The search for 'QMSTART' is in a loop over time and in your case, the main node is not being able to find the QMSTART.
This appears to be a problem with the path. QMSTART is created in your working directory where you have the pdb file and Gromacs rgmx script (please check if it is there). Now, if your cpmd.x is not accessible from that directory and you are running cpmd.x from somewhere else then <mpirun cpmd.x CPMD_inp.run> will not find QMSTART. I do not know exactly what's going on in your case. If you have already checked that the serial qm/mm run is doing well then please let me know more detail about your mpi environment.
best,
pb.
To: [EMAIL PROTECTED]
From: Christian Seifert <[EMAIL PROTECTED]>
Date: 11/06/2006 08:16AM
Subject: gmx-3.3.1_cpmd-3.11.1 with mpirun
Dear Dr. Biswas,
I am interested in further informations on the installation of your
qm/mm-implementation. I read your notes on
http://comppsi.csuohio.edu/groups/qmmm.html but still have some questions.
For example: How to use mpirun in the right way in the ./runcpmd File. If I
use more than one CPU, than i get many "CPMD is waiting for QMSTAT." warnings
in my output-File. Normally, my CPMD runs fine on more than one CPUs.
Where may I get more informations? Is there any official Mailinglist?
With regards,
Christian Seifert.
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