[AMBER-Developers] NAB and PBSA broken in CVS?

From: Ross Walker <ross.rosswalker.co.uk>
Date: Thu, 29 Oct 2009 16:31:25 -0700

Hi All,

Has anyone else noticed problems running the test cases for AMBER Tools?

I just tried the following with ifort l_fc_p_10.1.018 and mkl

cvs co amber11
cd amber11/src/
./configure -static intel
make -f Makefile_at
cd ../test/
make -f Makefile_at

and I get a segfault on the very first test case:

( cd nab; make test )
make[1]: Entering directory
Running test to make dna duplex:

/bin/sh: line 1: 12593 Segmentation fault ./duplex <duplex.in
make[1]: *** [duplex_test] Error 139
make[1]: Leaving directory `/server-home/rcw/cvs_checkouts/amber11/test/nab'
make: *** [test.nab] Error 2

If I remove test.nab as a target from the default test cases then things
work with test failures for the ash and sustiva antechamber tests due to
variations in the charges in the 3rd decimal place. I then get a bunch of
differences for 1ubqH.pdb in test/reduce.

Finally things keep running fine until pbsa_trx where Run.trxox.min dies
with a segfault. At this point I haven't tried the rest of the test cases.

Do other people see the same problems?

It looks like we are not ready to ship AMBERTools yet.

All the best

|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
| http://www.rosswalker.co.uk | PGP Key available on request |

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Received on Thu Oct 29 2009 - 17:00:02 PDT
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