Erik Marklund skrev 2010-12-18 16.36:
Erik Marklund skrev 2010-12-18 16.23:
leila karami skrev 2010-12-18 16.18:
Dear Erik
excuse me, I sent .xtc and .tpr file your e-mail.
--
Leila Karami
Ph.D. student of Physical Chemistry
K.N. Toosi University of Technology
Theoretical Physical Chemistry Group
I can reproduce the segfault. It doesn't happen without -hbn. I'll
have a crack at fixing it. I won't promise to have it done before
christmas, but I'll try.
Fixed it. There's a call to clearPshift in do_merge which causes a
segfault if g_hbond is run without -geminate. Here's what you do:
In gmx_hbond.c, enclose the call in an if-statement:
if (hb->per->pHist)
{
clearPshift(&(hb->per->pHist[a1][a2]));
}
I'll push this to the master and release branches some time today.
Thanks for reporting this.
Regards,
Erik
As it turns out, I (or possibly someone else) had already fixed this
issue in the master and release branches. Hence the solution is again to
update your gromacs installation.
Erik
--
-----------------------------------------------
Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: +46 18 471 4537 fax: +46 18 511 755
er...@xray.bmc.uu.se http://folding.bmc.uu.se/
--
-----------------------------------------------
Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: +46 18 471 4537 fax: +46 18 511 755
er...@xray.bmc.uu.se http://folding.bmc.uu.se/
--
-----------------------------------------------
Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: +46 18 471 4537 fax: +46 18 511 755
er...@xray.bmc.uu.se http://folding.bmc.uu.se/
--
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