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
addles:
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
pbsa_tsr:
SA Bomb in sa_arc(): Allocation aborted 0 0 1 1 1
All other test cases including QMMM and DFTB pass.
All the best
Ross
/\
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|\oss Walker
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Fri Apr 18 2008 - 21:18:43 PDT
