If i get time i can take a look at the other places a svdcmp routine is
being called.
On 07/16/2015 06:30 PM, David A Case wrote:
> 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
--
Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: ake.hpc2n.umu.se Phone: +46 90 7866134 Fax: +46 90-580 14
Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se
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Received on Thu Jul 16 2015 - 10:30:02 PDT
