Hi Jorge,<div><br></div><div>I'll appreciate if you can send me (<a href="http://biswas.pk">biswas.pk</a>@<a href="http://gmail.com">gmail.com</a>) the following files if the problem still persists: </div><div>1. output.mdrun_em </div>
<div>2. qm_cpmd.log<br>Also please let me know which version of CPMD you are using.</div><div><br></div><div>best,</div><div>pb.</div><div><br><div class="gmail_quote">On Thu, Nov 19, 2009 at 1:59 PM, <span dir="ltr"><<a href="mailto:jorge_quintero@ciencias.uis.edu.co">jorge_quintero@ciencias.uis.edu.co</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Dear all,<br>
<br>
I'm running some simulations using Gromacs/CPMD but it doesn't continue<br>
during QMCONTINUE file lecture. See below:<br>
<br>
<br>
EXTERNAL ENERGY = 5.867019924829098E-002 AU<br>
REAL TOTAL ENERGY = -97.3517503273190 AU<br>
<br>
ATOM COORDINATES GRADIENTS (-FORCES)<br>
1 C 7.2410 9.0551 9.8394 7.709E-02 -3.867E-02 -2.540E-02<br>
........<br>
12 Cu 7.2410 14.2141 6.4946 -5.854E-04 -6.465E-03 1.232E-02<br>
INTERFACE| FORCES WRITTEN TO FILE<br>
<br>
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1<br>
<br>
===============================================================<br>
INTERFACE| WAIT FOR CONTINUE-FILE<br>
./QMCONTINUE <======= Here!<br>
<br>
At this point my simulations don't continue. A appreciate your support!!<br>
<br>
<br>
Jorge R. Quintero<br>
Universidad Industrial de Santander<br>
Bucaramanga, Santander - Colombia<br>
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</font></blockquote></div><br><br clear="all"><br>-- <br>Pradip K Biswas, PhD<br>Acting Chair, Department of Physics,<br>Computational Bioscience and Bioengineering Group<br>Tougaloo College, MS 39174<br>Ph: 601-977-7788<br>
Fax: 601-977-7898<br>
</div>