[gmx-users] Problem with Gromacs-CPMD

[jorge_quintero at ciencias.uis.edu.co]

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