AMBER Archive (2006)

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

From: Rachel (comeonsos_at_googlemail.com)
Date: Thu Nov 23 2006 - 11:45:04 CST

Hi, Dear Martin,

I did have divcon.in file created, how can I run it on its own? Thanks for
help.

Rachel

On 11/23/06, Martin Peters <peters_at_ufl.edu> wrote:
>
> Did DivCon get compiled? Was the divcon.in file created? If so can you
> run it on its own?
>
> my 2c
>
>
> Martin.
>
> On Nov 23, 2006, at 11:37 AM, Rachel wrote:
>
> 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
> >
>
>
>
>

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