Calculate MSDs during MD run

[Johannes Wagner]

Here are my input files:

runtime_cp2k is the main input
ref0.xy contains the reference coordinates
reftraj.xyz contains the trajectory from a previous run.

all I get is a segmentation fault and I am not sure where to look for the 
error..


Am Montag, 3. August 2015 14:22:33 UTC+2 schrieb Johannes Wagner:
>
> Hi Marcella,
>
> I figured that, finding
> REF0_FILENAME 
> under &MSD
>
> however the error remains the same.
> What format do both, the REF0 and the trajectory, need to have? both are 
> XMOL in my case, one containing the entire trajectory, the other only the 
> first step
> like this 
>
> ref0.xyz
>       Cryst x
>  i =        0, time =        0.000, E =       -16.1066791009
>   O         4.4494725764        0.8609855793        6.0981987308
>   O         3.8029095709        2.7229831166        4.5699381898
>   O         4.0118989226        2.7023681308        1.2194938263
>   O         6.0462348498        3.2953089592        5.9203028333
>   O         3.2241009956        5.5031225318        4.3400008035
> ..
> ..
>
>
>
>
> Am Montag, 3. August 2015 11:23:12 UTC+2 schrieb Marcella Iannuzzi:
>>
>> Hi
>>
>> The MSD calculation with REFTRAJ needs a 
>> Reference coordinates file
>>
>> Regards
>>
>> Marcella 
>>
>>
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