problem with MD simulation

[Ziling Luo]

 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
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