Michel Cuendet wrote:
Hi,
I just installed gmx 3.3.2 on i686 and x86_64 linux architectures with
kernel 2.4 / 2.6, and gcc 3.3.2 / 4.1.1 respectively. I get the
following error message when running mdrun (with input files working
with version 3.3.1):
-------------------------------------------------------
Program mdrun, VERSION 3.3.2
Source code file: network.c, line: 437
Routine should not have been called:
gmx_sumi
-------------------------------------------------------
Oops, I introduced a fix here between 3.3.1 and 3.3.2. This has been
fixe din CVS now. If you wish you can fix it in your own tree by replacing
gmx_sumi(1,&bSumForces,cr);
if (PAR(cr))
gmx_sumi(1,&bSumForces,cr);
else
bSumForces = FALSE;
in src/mdlib/rf_util.c on line 162
thanks for reporting.
This happens even when running mdrun -rerun, and on both i686 and x86_64
architectures. The crash happens with reaction field, but not with
cutoff on the electrostatics.
I ran the gmxtest suite, and the error appears in
./gmxtest/complex/acetonitrilRF, which is also the only testcase unsing
reaction field...
Cheers,
M
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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