AMBER Archive (2005)

Subject: AMBER: test suite possible failures

From: Stern, Julie (jvstern_at_bnl.gov)
Date: Mon Jan 24 2005 - 13:39:42 CST

I compiles the serial linux version and got a list of
possible failures. The programs producing those possible
failures are listed. But, in each of the *.dif files the results
are only off in the 3rd decimal place. However, since this
is still much greater than machine precision we are concerned.

Has anybody investigated the test suite 'possible failures' and
how to interpret them for these specific parts of AMBER? I saw
the manual section on testing and would be interested in knowing
if anyone investigated this further.

./pheTI/out.p1.dif
./antechamber/tp/prmtop.mol2.dif
./antechamber/tp/prmtop.dif
./antechamber/ash/ash.prepin.dif
./antechamber/ash/prmtop.dif
./antechamber/guanine/prmtop.dif
./antechamber/sustiva/sustiva.prepin.dif
./antechamber/sustiva/prmtop.dif
./antechamber/fluorescein/fluorescein.prepin.dif
./antechamber/fluorescein/prmtop.dif
./antechamber/guanine_amber/DGN.prepin.dif
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