[gmx-users] Problem with Gromacs-CPMD

[Pradip Biswas]

Hi Jorge,

I'll appreciate if you can send me (biswas.pk at gmail.com) the following files
if the problem still persists:
1. output.mdrun_em
2. qm_cpmd.log
Also please let me know which version of CPMD you are using.

best,
pb.

On Thu, Nov 19, 2009 at 1:59 PM, <jorge_quintero at ciencias.uis.edu.co> wrote:

> Dear all,
>
> I'm running some simulations using Gromacs/CPMD but it doesn't continue
> during QMCONTINUE file lecture.  See below:
>
>
>  EXTERNAL ENERGY    =  5.867019924829098E-002  AU
>  REAL TOTAL ENERGY  =  -97.3517503273190       AU
>
>   ATOM          COORDINATES            GRADIENTS (-FORCES)
>   1  C  7.2410  9.0551  9.8394   7.709E-02 -3.867E-02 -2.540E-02
>  ........
>  12 Cu  7.2410 14.2141  6.4946  -5.854E-04 -6.465E-03  1.232E-02
>  INTERFACE| FORCES WRITTEN TO FILE
>
>  RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
>
>  ===============================================================
>  INTERFACE| WAIT FOR CONTINUE-FILE
>  ./QMCONTINUE  <=======   Here!
>
> At this point my simulations don't continue.  A appreciate your support!!
>
>
> Jorge R. Quintero
> Universidad Industrial de Santander
> Bucaramanga, Santander - Colombia
>
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-- 
Pradip K Biswas, PhD
Acting Chair, Department of Physics,
Computational Bioscience and Bioengineering Group
Tougaloo College, MS 39174
Ph: 601-977-7788
Fax: 601-977-7898
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