problem with MD simulation

Ziling Luo oliver... at gmail.com
Sun Nov 27 03:29:41 CET 2016


 Hi,

I am trying to perform molecular dynamics at constant temperature on 
crystals. I tried to run the same job several times and all these runs 
failed but all at different stages of the job. The reasons for failure is 
bad condition number . It seems that the errors are not reproducible (they 
are different every time the job is executed) but eventually they always 
pop up. Could you help me see where the problem is? The input and output 
files are attached.


 
*******************************************************************************

 *   ___                                                                   
    *

 *  /   \                                                                  
    *

 * [ABORT]                                                                 
    *

 *  \___/    Bad condition number R_COND = 9.527E-17 (smaller than the 
machine *

 *    |                             working precision)                     
    *

 *  O/|                                                                    
    *

 * /| |                                                                    
    *

 * / \                                                    common/mathlib.F:652 
*

 
*******************************************************************************

 

 

 ===== Routine Calling Stack =====

 

            9 pulay_mixing

            8 gspace_mixing

            7 scf_env_do_scf_inner_loop

            6 scf_env_do_scf

            5 qs_energies

            4 qs_forces

            3 velocity_verlet

            2 qs_mol_dyn_low

            1 CP2K


With best regards,

Ziling
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161126/d2e51e2e/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Archive.zip
Type: application/zip
Size: 46914 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161126/d2e51e2e/attachment.zip>


More information about the CP2K-user mailing list