[Debichem-devel] Help compiling ACESIII v. 3.0.7

[Michael Banck]

Hi Jeffrey,

On Thu, Nov 01, 2012 at 01:13:01AM +0000, Veals, Jeffrey wrote:
> I recently downloaded ACES III 3.0.7 from the QTP web page.  I tried
> some the suggestions from the dialogue between  Michael Banck and
> Ajith Perera.  From here:
> 
> http://web.archiveorange.com/archive/v/304OrIsCcGNywDSkNHbr
 
> In particular I tried to model my GNUMakefile.chssi file to resemble
> as closely as possible to the way Michael describes in his comment on
> August 2. I have attached a portion of the make file as well as a
> portion of the log file produced.
> 
> The problem appears to occur just as the test suite is about to begin.
> I don't receive an error from make, but the test suite does not run.
> When I try and use the executable that is produced(in the main/
> directory) for the ZMAT input that is found in zmat_1.1.1.1, I receive
> the following error in my job.out file:
> 
> ----------------------------------------------- Cartesian coordinates
> corresponding to internal coordinate input (Angstroms)
> ----------------------------------------------------------------
> Z-matrix Atomic C o o r d i n a t e s Symbol Number X Y Z
> ---------------------------------------------------------------- AR 18
> -1.05835450 -1.05835450 0.00000000 AR 18 -1.05835450 1.05835450
> 0.00000000 AR 18 1.05835450 -1.05835450 0.00000000 AR 18 1.05835450
> 1.05835450 0.00000000
> ----------------------------------------------------------------
> Interatomic distance matrix (Angstroms) AR AR AR AR [ 1] [ 2] [ 3] [
> 4] AR [ 1] 0.00000 AR [ 2] 2.11671 0.00000 AR [ 3] 2.11671 2.99348
> 0.00000 AR [ 4] 2.99348 2.11671 2.11671 0.00000 @GEOPT-W, Archive file
> not created for single-point calculation. Initial xjoda is complete...
> Using Default jobflow = SCF_RHF_ENERGY Error: Cannot find jobflow
> SCF_RHF_ENERGY in default_jobflows file.
 
I guess the problem is that the driver executable is not finding the
SIAL files.  Try setting the ACES_EXE_PATH environment variable to
where sial_config is, usually ./bin/sio from your top source directory.

Also note that I had originally problems with the testsuite files, they
were missing a trailing blank line, but maybe that is not an issue
anymore.

We patch the testsuite Makefile a bit to make it run properly, I am
attaching the patch for your information.  Let me know if you have
further trouble.


Best regards,

Michael
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