amber-developers: AIX test case failures

From: Ross Walker <>
Date: Fri, 11 Apr 2008 17:32:23 -0700

Hi All,

AIX problems:

1) Many problems compiling ambertools on AIX. - no xlCC / xlf90 options etc.

2) DCQTP is broken on AIX - I have checked in a new configure_amber script
that sets -nosanderidc as the default for AIX as a workaround.

3) Multiple test case problems as follows:

There are multiple test case failures on xlf90_aix. A large proportion of
these are due to test cases having "&end" instead of "/".

grep -R "&end" $AMBERHOME/test/*

returns a HUGE number of entries (including lots of save files) that will
take a while to update. Note a lot of the NCSU test cases also seem to be
lacking the initial space in front of &cntrl.

I can try and update all these but it will take a while.

Several other test cases fail for unexplained reasons reading namelists -
mainly when the namelist is in an external file and quite large. There are
also numerous problems with allocation that "may" go away if compiled with
-q64 - I will attempt to try this over the weekend.

Test case problems:

         rdc: ./Run.dip: Program error
 Chemical shifts will be read from file: gcg10.shf
 namelist reports error reading &shf

         pcsa: ./Run.dip: Program error
 namelist reports error reading &align

         pcsa: ./Run.csa: Program error
 namelist reports error reading &align

         pcsa: ./Run.csa: Program error
 namelist reports error reading &align

         pcsa: ./Run.csa_min: Program error
 namelist reports error reading &align

         LES: ./Run.PME_LES

 exec(): 0509-036 Cannot load program ../../exe/addles because of the
following errors:
         0509-026 System error: There is not enough memory available now.
   ./Run.PME_LES: Program error
 make: 1254-004 The error code from the last command is 1.

         LES_GB test cases: All &end need to be replaced with /

         pbsa_trx: ./Run.trxox.min: Program error
 SA Bomb in sa_arc(): Allocation aborted 0 1 1 0 0

         pbsa_radi: All fail because of &end

  SA Bomb in sa_arc(): Allocation aborted 0 0 1 1 1

All other test cases including QMMM and DFTB pass.

All the best

|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- |
| | PGP Key available on request |

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Received on Fri Apr 18 2008 - 21:18:43 PDT
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