Hi Bill
Thanks. I had set mpirun to 4.
The error message is as follows:
2 frames were read in and processed by ptraj for use in calculation.
Error: You cannot have more MPI threads than frames!
Running on 2 processors gives no error messages
George
On Dec 21, 2010, at 4:43 PM, Bill Miller III wrote:
> 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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>>
>
>
>
> --
> 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 - 08:30:03 PST
