AMBER Archive (2006)

Subject: Re: AMBER: compile amber8 on IBM-sp4

From: Rachel (comeonsos_at_googlemail.com)
Date: Thu Nov 23 2006 - 10:37:18 CST

Dear all,

Thank you for all your replies and your kind help.

I checked all the 'possible failures' from my test results, and they are all
roundoff differences. However, there is still one I couldn't get rid of
which is still the same as i had before:
###########################################################
        cd antechamber/ash; ./Run.ash
Running: /hpcx/home/e39/e39/uq281/amber8/exe/bondtype -i
ANTECHAMBER_BOND_TYPE.A
C -o ANTECHAMBER_BOND_TYPE.AC -f ac -j full

Running: /hpcx/home/e39/e39/uq281/amber8/exe/atomtype -i ANTECHAMBER_AC.AC0
-o
A
NTECHAMBER_AC.AC -p gaff

Total number of electrons: 100; net charge: 0

Running: /hpcx/home/e39/e39/uq281/amber8/exe/divcon
Unable to find mopac charges in divcon.out
  ./Run.ash: Program error
make: 1254-004 The error code from the last command is 1.
Stop.
#############################################################

I have checked the divcon.out file, and it is an empty file, also i have
patched all the bugfixs, the version i am using is 8. I have spent some time
searching in the maillist, haven't got any clues to fix it. Thank you in
advance for any suggestions.

Best regards,

Rachel

On 11/23/06, Xuebin Qiao <xbqiao_at_gmail.com> wrote:
>
> cd antechamber/tp; ./Run.tp_mol2
> > cd antechamber/ash; ./Run.ash
> >
> They are different tests, so you'd better check them individually or seach
> old mailing-list archive for answer. These kinda failures are irrelavant to
> parallel compiling. However, It is wise to rename all serial version of
> sander programs ( e.g. sander.*) , because they use same set of names for
> serial and parallel version. To run parallel program in AIX server, please
> refer to ross's reply in this thread.
>
> best wishes
>
> --
> ... there have been two really clean,
> consistent models of programming so far:
> the C model and the Lisp model.
> These two seem points of high ground,
> with swampy lowlands between them.
>
> --Paul Graham
>

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu