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
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Received on Fri Mar 23 2012 - 10:00:04 PDT
