[gmx-users] Problem with Gromacs-CPMD
biswas.pk at gmail.com
Thu Dec 17 06:17:13 CET 2009
I'll appreciate if you can send me (biswas.pk at gmail.com) the following files
if the problem still persists:
Also please let me know which version of CPMD you are using.
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
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