On Thu, Mar 22, 2012, B. Lachele Foley wrote:
> I have some PGI results.
>
> For all these, the error message is
> 0: COUNT: invalid DIM argument
This will be fixed shortly.
>
> (ii) the mtmdtest tests failed drastically
> (generated lost of NaNs). This error also
> occurred in Amber11 and the solution is to
> compile multitmd.f with no optimization.
> So in src/sander/depend I changed
>
> multitmd.o: multitmd.F90
> $(FC) $(FPPFLAGS) -c $(FOPTFLAGS) $(FFLAGS) $(AMBERFFLAGS)
> $(RISMSANDER) -o $. multitmd.F90
("Correct" way to do this is to remove the <compile=optimized> line at the top
of multitmd.F90, then type "make depend") This too looks like it's worth
doing, and I will take care of it.
>
> (iii) the qmmm2/meoh-nh3_PM6-DH+ test produce a
> possible failure. However, it appears that there
> are some formatting problems in the output file
Aaaargh!!! Someone is still using "write(6,*)", which is non-portable.
I'll either use the "-w" flag to dacdif, or fix the code (if it doesn't
lead to enormous number of bogus failures in other tests.)
>
> For AmberTools:
>
> The following 3 tests showed possible failures:
>
> 1. AmberTools/test/pbsa_rot/mdout.charge.min.dif
> 2. AmberTools/test/pbsa_memb_test/aquaporin_coil.mem.out.dif
> 3.
> AmberTools/test/mmpbsa_py/07_Comprehensive/FINAL_RESULTS_MMPBSA_1.dat.dif
>
> However, 1 and 2 appear to be just output file formatting
> problems, similar to the meoh-nh3_md.out.dif file above.
>
> But 3 had actual large differences. The content of
> FINAL_RESULTS_MMPBSA_1.dat.dif is
>
> 17c17
> < Vibrational 70.6419 10.6543
> 4.7647
> > Vibrational 68.1106 4.6216
This shows up a lot. Jason has a comment in the test case about how large
diffs are expected, but I've never bought that explanation. In any event,
this does not seem to be compiler-specific.
....thanks for the detailed report!!.....dave
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Received on Thu Mar 22 2012 - 13:30:04 PDT
