Hi Jorge, I'll appreciate if you can send me (biswas...@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_quint...@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 > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- 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
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php