[gmx-users] Re: surface tension-crash at step 0

[Dr. Vitaly Chaban]

> Hi all,
>
> I have problem ruunning NVT with Z direction extended to get surface
> tension of a polymer packed in a cell. I tried the same procedure for an
> alkane and NVT works well however for the polymer the run crashes at the
> very first step..
>
> Doe anyone have clue what wrong could be? Many thanks.
>
> starting mdrun 'Polymer'
> 10000000 steps,  10000.0 ps.
> step 0
> [node6:14338] *** Process received signal ***
>



 Hmmm. Is it not easier to get surface tension from bulk simulation??

On your error, I believe you broke some bond when extending your box in Z
direction. Check energies at step 0 to be completely sure.

Dr. Vitaly Chaban