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AMBER Archive (2006)Subject: AMBER: Amber 8 QMMM tests fail on AIX
From: Shan-ho Tsai (tsai_at_hal.physast.uga.edu)
Hello all,
I have compiled Amber8 on an IBM power4 cluster running
./configure xlf90_aix
(applied bugfix.all that includes 61 bug fixes).
cd qmmm/standard; ./Run.lysine
(All other tests passed.)
Here are some results that I obtained in lysine.out:
NSTEP ENERGY RMS GMAX NAME NUMBER
BOND = 0.0016 ANGLE = 0.3736 DIHED = 0.0026
And below are the corresponding lines in lysine.out.save:
NSTEP ENERGY RMS GMAX NAME NUMBER
BOND = 0.0016 ANGLE = 0.3736 DIHED = 0.0026
I get these errors when using a low optimization level (-O) and
Any suggestions of how to fix these test failures will be very much
Thank you very much,
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