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
With this change I have verified that 'g_energy' and 'grompp -t a.trr
-e a.edr' both execute without error.
Chris.
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