[EMAIL PROTECTED] wrote:
I have attempted the CFLAGS=-g (full output at end of email). The
error message is now:
Program received signal SIGFPE, Arithmetic exception.
0x12001449c in do_enx (fp=0, fr=0x12010a9c0) at enxio.c:310
310 enxio.c: No such file or directory.
in enxio.c
Try adding the following in enxio.c at line 305:
for(i=fr->e_alloc; (i<fr->nre); i++) {
fr->ener[i].e = fr->ener[i].eav =
fr->ener[i].esum = fr->ener[i].esum2 = 0;
}
The code should come *in-between* the following two lines:
srenew(fr->ener,fr->nre);
fr->e_alloc = fr->nre;
Alphas are very sensitive about not-initialized variables.
Excellent. Your suggestion has resolved the problem. Thank you very much
for your assistance. I would never have been able to figure this out
myself. Please note that actually I used these lines:
for(i=fr->e_alloc; (i<fr->nre); i++) {
fr->ener[i].e = fr->ener[i].eav =
fr->ener[i].esum = fr->ener[i].e2sum = 0;
}
where e2sum is used in place of esum2 for gromacs 3.3.1 and 3.3.2
Great,
I've committed this to CVS now, should be in the coming 3.3.3 release.
--
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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