Dear Haizhen,
> However, it gave me the core
> dump file. Another point I want to point out is that no matter I ran it in the
> formatted or unformatted form, it gave me the same result. THat means, the
> minimization step was always ok, but the nmode step was always not ok. The
> related .in file is attached as follows. By the way, the system is around 88
> amino acids to 99 amino acids.
You traced a problem of memory allocation which occurs in nmode of
amber6, but has been removed in nmode of amber7. Please replace in
amber6/src/nmode/alloc.f the lines:
>>>
c ---need at least four scratch arrays
c of size ns3 for thermo
nvect4 = max(nvect,4)
memusd_x = mcvec + ns3*nvect4*mprec
<<<
with
>>>
memusd_x = mcvec + ns3*ns3*mprec
<<<
and recompile nmode.
We will also put this as bugfix.28 for amber6 to the amber home page.
Best regards
Holger
--
+++++++++++++++++++++++++++++++++++++++++++++
Dr. Holger Gohlke
Dept. of Molecular Biology, TPC15
The Scripps Research Institute
10550 N. Torrey Pines Rd.
La Jolla CA 92037 USA
phone: +1-858-784-9788
fax: +1-858-784-8896
email: gohlke_at_scripps.edu
+++++++++++++++++++++++++++++++++++++++++++++
Received on Thu Aug 08 2002 - 11:16:11 PDT
