Tuesday, October 23, 2007

[amber9] rdc test error with XL Fortran

Yes, I am late reading the AMBER reflector again. This time Dr. Langsetmo brought up this issue in May 2007:

everything went well, and in the testing most things passed, till a failure at:
cd rdc; ./Run.dip
STOP 1
  ./Run.dip:  Program error
make: *** [test.sander.BASIC] Error 1
if look at rdc/gcg.dip.o i find at the end of the file:
Alignment info will be read from file: RST.dip
Here are comments from the alignment input file:
namelist reports error reading &align
i do have the environment variable:
XLFRTEOPTS=namelist=old:xrf_messages=no
so i don't understand the error. any help would be appreciated.
My PASSED rdc test on absoft Pro fortran compiled sander shows that the problem is on XL Fortran. After several small scale searches, I found that it can be avoid by getting rid of the old namelist compatible flag from the XLFRTEOPTS options. Normally the environment XLFRTEOPTS was set to "namelist=old:xrf_messages=no", I used "xrf_messages=no" for this test:
% env XLFRTEOPTS="xrf_messages=no" ./Run.dip
STOP 0
diffing gcg.dip.o.save with gcg.dip.o
PASSED
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