AMBER Archive (2006)

Subject: AMBER: REM test failures on IA-64 architecture

From: Glass, Kevin A (kevin.glass_at_pnl.gov)
Date: Wed Jun 28 2006 - 10:28:07 CDT

I've installed AMBER 9 on an IA 64 cluster using ifort and mpich. The
compilation went smoothly, however several tests, notably the rem_?gb
series produced inconsistent results. For example, the rem_gb_2rep test
produced Eptot = -2.28 for exchange 5, rep 2 but the comparison value
was -0.95.

Has anybody experienced this problem? Any advice?

Kevin
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu