[CP2K-user] [CP2K:11601] Restart error: An invalid set of cell vectors was specified.

[Jerry Tanoury]

Hi Matthias,
It was the restart file.  The job was actually a second restart 
(restart-2).  When I edited the input file for restart-2, I commented the 
&SUBSYS and &CELL sections.  This resulted in a restart file that did not 
have &COORD and &VELOCITY sections.

Thanks,
Jerry

On Wednesday, April 24, 2019 at 7:45:38 AM UTC-4, Matthias Krack wrote:
>
> Hi Jerry
>
>  
>
> Well, then you should check your restart file.
>
>  
>
> Matthias
>
>  
>
> *From:* c... at googlegroups.com <javascript:> <c... at googlegroups.com 
> <javascript:>> *On Behalf Of *Jerry Tanoury
> *Sent:* Mittwoch, 24. April 2019 13:29
> *To:* cp2k <c... at googlegroups.com <javascript:>>
> *Subject:* Re: [CP2K:11601] Restart error: An invalid set of cell vectors 
> was specified.
>
>  
>
> Hi Matthias,
>
> Thank you for the response. I followed your suggestion, but got the same 
> error message.  
>
>  
>
> Jerry
>
> On Wednesday, April 24, 2019 at 3:14:40 AM UTC-4, Matthias Krack wrote:
>
> Hi Jerry
>
>  
>
> You commented the &SUBSYS section in your input which includes the &CELL 
> section. These sections are needed even though its input parameters will be 
> overwritten by the information read from a restart file.
>
>  
>
> Matthias
>
>  
>
> *From:* c... at googlegroups.com <c... at googlegroups.com> *On Behalf Of *Jerry 
> Tanoury
> *Sent:* Dienstag, 23. April 2019 20:43
> *To:* cp2k <c... at googlegroups.com>
> *Subject:* [CP2K:11592] Restart error: An invalid set of cell vectors was 
> specified.
>
>  
>
> Dear Forum,
>
> I am getting the following error message (below) when attempting to 
> restart my NVE MD calculation.  The initial job (40K timepoints, 0.5 fs 
> steps) ran to completion, but my system was not fully equilibrated.  I 
> attempted to extend the equilibration with another 20K points via a 
> restart, but got the error below.  I have attached my input and output 
> files for the restart job.  Is there something I’m missing?
>
>
> *******************************************************************************
>
>  *   ___  
>                                                                      *
>
>  *  /   
> \                                                                      *
>
>  * 
> [ABORT]                                                                     
> *
>
>  *  \___/      An invalid set of cell vectors was specified. The 
> determinant   *
>
>  *    |                             det(h) is too 
> small                        *
>
>  *  
> O/|                                                                        *
>
>  * /| 
> |                                                                        *
>
>  * / \                                                 
> subsys/cell_types.F:355 *
>
>
>  *******************************************************************************
>
> Thank you,
>
> Jerry
>
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