Re: [AMBER] svdcmp in sander/ncsu-rmsd.F90 (AmberTools15) is sensitive to higher optimizations, suggest using lapack routine instead

From: David A Case <>
Date: Thu, 16 Jul 2015 12:30:18 -0400

On Tue, Jun 30, 2015, Åke Sandgren wrote:
> svdcmp in sander/ncsu-rmsd.F90 (AmberTools15) have numerical problems at
> higher optimization levels.
> The ncsu/smd test fails with intel (15.0) at -O2.
> Attached is a patch that replaces the call to svdcmp in dstmev with the
> corresponding lapack routine (xGESVD) making the test work at full
> optimization.
> I've only replaced this one call at the moment since i didn't want to
> spend too much time doing it in case it gets rejected.

Sorry to be slow in replying: summer travels take up a lot of time.

What you did looks OK to me (not extensively tested....); this patch will
be in the next release of AmberTools. If you changes to other library
calls, please let us know. I never know how much people are still using
the ncsu stuff; PLUMED seems to a very popular alternative.

Thanks for sending this!....regards...dave case

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Received on Thu Jul 16 2015 - 10:00:03 PDT
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