Try going into one of the test directories (like 01_Generalized_Born) and
running the test by hand (i.e. ./Run.GB). You should comment out the end of
the execution script where the output files are removed. This way you can
tell exactly where the error is occurring before the output files are
removed by the script. The output files that are produced should give you
some kind of indication of what the error might be.
Good luck!
-Bill
On Tue, Dec 21, 2010 at 10:39 AM, George Tzotzos <gtzotzos.me.com> wrote:
>
> Hi,
>
> I've installed on a new machine MMPBSA.py.MPI as per tutorial 3A
> instructions.
>
> The serial tests run smoothly without error messages. The parallel
> implementation of the program gives the following errors
>
> Any ideas?
>
> Many thanks
>
> George
>
> g:mmpbsa_py george1$ make test
> cd 01_Generalized_Born && ./Run.GB
> cat: FINAL_RESULTS_MMPBSA.dat: No such file or directory
> diffing FINAL_RESULTS_MMPBSA.dat.save with FINAL_RESULTS_MMPBSA.dat
> file ddtmp.FINAL_RESULTS_MMPBSA.dat is short
> PASSED
> rm: FINAL_RESULTS_MMPBSA.dat: No such file or directory
> ==============================================================
> cd 02_Poisson_Boltzmann && ./Run.PB
> cat: FINAL_RESULTS_MMPBSA.dat: No such file or directory
> diffing FINAL_RESULTS_MMPBSA.dat.save with FINAL_RESULTS_MMPBSA.dat
> file ddtmp.FINAL_RESULTS_MMPBSA.dat is short
> PASSED
> rm: FINAL_RESULTS_MMPBSA.dat: No such file or directory
> ==============================================================
> cd 03_Alanine_Scanning && ./Run.ALA
> cat: FINAL_RESULTS_MMPBSA.dat: No such file or directory
> diffing FINAL_RESULTS_MMPBSA.dat.save with FINAL_RESULTS_MMPBSA.dat
> file ddtmp.FINAL_RESULTS_MMPBSA.dat is short
> PASSED
> rm: FINAL_RESULTS_MMPBSA.dat: No such file or directory
> ==============================================================
> Mutant mdcrd can only be checked in serial
> cd 04_Per_Residue_Decomp && ./Run.PerRes
> cat: FINAL_RESULTS_MMPBSA.dat: No such file or directory
> diffing ../01_Generalized_Born/FINAL_RESULTS_MMPBSA.dat.save with
> FINAL_RESULTS_MMPBSA.dat
> file ddtmp.FINAL_RESULTS_MMPBSA.dat is short
> PASSED
> rm: FINAL_RESULTS_MMPBSA.dat: No such file or directory
> ==============================================================
> diffing FINAL_DECOMP_MMPBSA.dat.save with FINAL_DECOMP_MMPBSA.dat
> PASSED
> ==============================================================
> cd 05_Pairwise_Decomp && ./Run.Pairwise
> cat: FINAL_RESULTS_MMPBSA.dat: No such file or directory
> diffing ../01_Generalized_Born/FINAL_RESULTS_MMPBSA.dat.save with
> FINAL_RESULTS_MMPBSA.dat
> file ddtmp.FINAL_RESULTS_MMPBSA.dat is short
> PASSED
> rm: FINAL_RESULTS_MMPBSA.dat: No such file or directory
> ==============================================================
> diffing FINAL_DECOMP_MMPBSA.dat.save with FINAL_DECOMP_MMPBSA.dat
> PASSED
> ==============================================================
> cd 06_NAB_Nmode && ./Run.nmode
> diffing FINAL_RESULTS_MMPBSA.dat.save with FINAL_RESULTS_MMPBSA.dat
> possible FAILURE: check FINAL_RESULTS_MMPBSA.dat.dif
> ==============================================================
> cd 07_Comprehensive && ./Run.comprehensive
> diffing FINAL_RESULTS_MMPBSA_1.dat.save with FINAL_RESULTS_MMPBSA_1.dat
> possible FAILURE: check FINAL_RESULTS_MMPBSA_1.dat.dif
> ==============================================================
> diffing FINAL_RESULTS_MMPBSA_2.dat.save with FINAL_RESULTS_MMPBSA_2.dat
> possible FAILURE: check FINAL_RESULTS_MMPBSA_2.dat.dif
> ==============================================================
> diffing FINAL_DECOMP_MMPBSA.dat.save with FINAL_DECOMP_MMPBSA.dat
> PASSED
> ==============================================================
>
> _______________________________________________
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-6715
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Received on Tue Dec 21 2010 - 08:00:03 PST
