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On 03/05/2012 10:32 PM, Mirco Wahab wrote:
<blockquote cite="mid:4F5530EF.2080705@chemie.tu-freiberg.de"
type="cite">Am 05.03.2012 22:15, schrieb Berk Hess:
<br>
<blockquote type="cite">I replaced 3 erf/erfc entries with
gmx_erf. I assume there were three?
<br>
</blockquote>
<br>
There were more, iirc. The changes are attached.
<br>
<br>
</blockquote>
Thanks.<br>
<blockquote cite="mid:4F5530EF.2080705@chemie.tu-freiberg.de"
type="cite">I'd very happy if anybody could mail me a .zip
<br>
containing a test set (mdp, coords) working
<br>
with the new gpu version. I tested a simple
<br>
box w/MARTINI water and lipids (removed shifted
<br>
and switched potentials - but its just ignores gpu,
<br>
but runs file on cpu (even using -nt 1 -nb gpu).
<br>
</blockquote>
All you need to add to make the gpu work, if you compiled with gpu
support is:<br>
to your mdp file:<br>
cutoff-scheme = verlet<br>
<br>
Cheers,<br>
<br>
Berk<br>
<blockquote cite="mid:4F5530EF.2080705@chemie.tu-freiberg.de"
type="cite">
<br>
Thanks & Regards
<br>
<br>
M.
<br>
<br>
==>
<br>
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