Yang Ye wrote:
On 11/9/2007 9:09 PM, David van der Spoel wrote:
Yang Ye wrote:
On 11/9/2007 6:47 PM, Bruce Milne wrote:
Dear Li Qiang,
it seems another guy get the same error(cannot pass gmxtest with
rb1/acetonitrilRF) as me. and it sounds like the compatible problem
between GROMACS 3.3.2 and and UBUNTU 7.10. Both are rather new.
Herein I just suggest and hope others may help to install 3.3.2 on
new
ubuntu 7.10 to confirm the problem.
I have just installed 3.3.2 on my (64-bit) Ubuntu 7.10 machine
(dual-core Athlon64 4000+, 2GB RAM) and run the serial tests. All
the single and double precision tests passed with and without
assembly loop optimizations so I guess it's not simply Ubuntu 7.10
that is to blame (unless what you are seeing is a 32-bit
distribution-specific problem?).
Quite likely a 32-bit specific problem.
Could anyone install dmalloc and configure gromacs to build with
dmalloc and run the test with the new mdrun?
I did mine and found that it was due to one line in mshift.c
"srenew(g->edge[0],n); "
mdrun output:
realloc for g->edge[0] (24 bytes, file mshift.c, line 251,
g->edge[0]=0x0x 1)
So is this in the rb1 test? I compiled the code with dmalloc on my Mac
and it passed all tests (except dec+water due to very small energy
differences).
Yes.
Try 32-bit? 64-bit on my Opteron is alright too (with and without dmalloc).
This is a 32 bit OS AFAIK (Mac OS X 10.5) with gcc 4.0.1
Anyway how did you obtain the above result?
What command line?
Regards,
Yang Ye
Cheers,
Bruce
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--
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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