Hi,
On Mon, 16 Mar 2009, David A. Case wrote:
> On Mon, Mar 16, 2009, Mark Williamson wrote:
>>
>> 1)
>>
>> possible FAILURE: check mdout.tip5p.dif
>> /server-home/mjw/code/AMBER/amber11/test/tip5p
>> 180,181d179
>> < EKCMT = 0.2952 VIRIAL = 9.6699 VOLUME =
>> 0.0001
>> < Density =
>> 0.
>> ---------------------------------------
>
> Should be cleaned up, but it's really not an error -- these are RMS
> values for a very short run, and print trigger is slightly different in
> the new vs. saved results. [i.e., this really corresponds to a rounding
> error.] I don't see this problem with gfortran 4.3.2.
I see this one on many platforms.
I just committed a low brow attempt - increasing nstlim.
Dave tried something in spring 2008 - no doubt high brow...
>> 2)
>> possible FAILURE: check tgtmd.out.dif
>> /server-home/mjw/code/AMBER/amber11/test/tgtmd/change_target.ntr
>
> targetted MD has always had a big portability problem. Scott may(?)
> probably know what sorts of machines the save files came from. Probably
> deserves a bugzilla entry.
This one began failing in February.
I've been planning to look at the cvs logs for likely suspects.
Maybe someone has a guilty conscience and can correct this before
I get to bugzilla.
>> 3)
>>
>> possible FAILURE: check mdout.dif
>> /server-home/mjw/code/AMBER/amber11/test/ncsu/smd
>> ---
>>> ** NCSU-Error ** : expected list value for key 'i', got '<EMPTY>'
>> instead
>
> Has been reported on the mailing list several times...I don't recall
> that it was ever tracked down. Doesn't show up with gfortran 4.3.2.
http://bugzilla.ambermd.org/show_bug.cgi?id=63
>> 4)
>>
>> possible FAILURE: check smd.txt.dif
>> /server-home/mjw/code/AMBER/amber11/test/ncsu/smd
>
> You need to examine the output files for any clues -- the diffs suggest
> that the job just stopped(?), or crashed(?). If you haven't done so,
> you will need to run the tests by hand to look for more clues.
I do not get this failure.
6)
./qmmm_div/crambin_qmmmnmr/divcon.out.dif
52c52
< 2 O 4.41300 3.26200 10.56800 RES
---
> 2 O 4.41300 3.26200 10.56800
Itd be great if the divcon people fixed this one.
>>
>> All compiles and tests were done on my desktop machine (RHEL 4, gfortran
>> 4.1.2).
Scott
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Fri Mar 20 2009 - 01:17:16 PDT
