AMBER Archive (2006)

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

From: Martin Peters (peters_at_ufl.edu)
Date: Thu Nov 23 2006 - 11:22:06 CST

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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