[gmx-developers] Extended and improved version of g_pme_error

Dommert Florian dommert at icp.uni-stuttgart.de
Sun Jul 3 10:34:02 CEST 2011


for the next release I have extended the tool g_pme_error. Now it is
capable to tune the error introduced by Ewald or SPME to a certain
absolute error or, if a norm is provided, to a relative error.
Furthermore the calculations were drastically speeded up by using
tables. In contrast to the earlier version were just the tuning of beta
took minutes on several processors, the complete tuning can now be done
within seconds. I appended a patch against the lastest
release-4-5-branch (commit 3260c261ebd668b07beb044bfa1e8c140a743cd5),
that you can try out.


Florian Dommert
Dipl. - Phys.

Institute for Computational Physics
University Stuttgart

Pfaffenwaldring 27
70569 Stuttgart

EMail: dommert at icp.uni-stuttgart.de
Homepage: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert

Tel.: +49 - (0)711 - 68563613
Fax.: +49 - (0)711 - 68563658
-------------- next part --------------
A non-text attachment was scrubbed...
Name: g_pme_error.patch.tar.bz2
Type: application/x-bzip-compressed-tar
Size: 9194 bytes
Desc: not available
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20110703/9f45e5f1/attachment.bin>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 198 bytes
Desc: This is a digitally signed message part
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20110703/9f45e5f1/attachment.sig>

More information about the gromacs.org_gmx-developers mailing list