Qin are seeing the same problem on a 32bit Linux, we are looking into it ...
Ray
On Fri, Mar 23, 2012 at 9:37 AM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Hi All,
>
> I've come across several issues related to PBSA under cygwin.
>
> AmberTools:
> Failure: pbsa_aug_c2 (Li.out, Cl.out, MG.out, Ca.out) Failure:
> sas2test (Rb.out.5, IM.out.5)
> All 6 errors have the same format:
> < The gmres dimension is 185
> > 10 - ssvdc() or sgesvd() failed in GrToPr!
>
> If I switch isvd from 1 to 2 in GrToPr.F90 (line 48) the errors go
> away, so unless there is some reason it shouldn't be set at 2 we can
> just put an ifdef for CYGWIN and make isvd = 2, otherwise default to
> 1 (patch for GrToPr.F90 attached).
>
> Amber:
> 3 failures (sander_pbsa_tsr, sander_pbsa_ligand, 02_MMPBSA_Stability)
> All 3 exit with similar error messages:
> SA Bomb in sa_arc()3: Allocates aborted 0 0
> 5014 0 0
>
> I think this might be related to the fixed stack size in cygwin but
> since I can't easily change the stack size its tough to test. I'm
> looking into it but maybe the pbsa devs have an idea?
>
> Failure: sander_pbsa_frc (dbf_2/dadt/force.dat)
> 3c3
> < -0.961100E-01 -0.424215E+00 -0.888034E-01
> ---
> > -0.961417E-01 -0.423961E+00 -0.894469E-01
> 40c40
> < -0.961100E-01 -0.424215E+00 -0.888034E-01
> ---
> > -0.961417E-01 -0.423961E+00 -0.894469E-01
>
> Seems like round-off.
>
> Failure: sander_pbsa_frc (dbf_2/dgdc/force.dat)
> 16c16
> < 0.620819E-01 -0.187438E+01 0.140104E+01
> ---
> > 0.754525E-01 -0.189257E+01 0.132932E+01
> 52c52
> < 0.620819E-01 -0.187438E+01 0.140104E+01
> ---
> > 0.754525E-01 -0.189257E+01 0.132932E+01
>
> Some of these differences seem a little too big to be round-off; maybe
> the pbsa devs can comment on this.
>
> -Dan
>
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
>
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Fri Mar 23 2012 - 10:30:02 PDT
