Thank you Bill.
My bin directory has MMPBSA but not MMPBSA.MPI. sander.MPI and pmemd.MPI are there. I did run pmemd.MPI successfully.
Any ideas why so?
On Sep 29, 2011, at 3:59 PM, Bill Miller III wrote:
> In AmberTools 1.5 the executables have changed to MMPBSA and MMPBSA.MPI
> instead of MMPBSA.py and MMPBSA.py.MPI, respectively. The original scripts
> are still present they are just in the src directory, though. The new
> executable files call those python scripts when executed.
>
> -Bill
>
> On Thu, Sep 29, 2011 at 9:54 AM, George Tzotzos <gtzotzos.me.com> wrote:
>
>> Hi everybody,
>>
>> Having installed AmberTools1.5 and Amber11 in parallel, I tried to run
>> mmpbsa.py. I don't see in the bin directory a MMPBSA.py.MPI as in
>> AmberTools1.4v.
>>
>> I run the tests of both serial and parallel installations (see below). So
>> where's MMPBSA.py.MPI????
>>
>> Thanks in advance
>>
>> George
>>
>>
>> Finished serial test suite for Amber 11 at Wed Sep 28 20:46:28 CEST 2011.
>>
>> 363 file comparisons passed
>> 15 file comparisons failed
>> 4 tests experienced errors
>> Test log file saved as logs/test_amber_serial/2011-09-28_20-19-31.log
>> Test diffs file saved as logs/test_amber_serial/2011-09-28_20-19-31.diff
>>
>> Finished parallel test suite for Amber 11 at Wed Sep 28 23:30:44 CEST 2011.
>> Some tests require 4 threads to run, while some will not
>> run with more than 2. Please run further parallel tests with the
>> appropriate number of processors. See README for details.
>>
>> 296 file comparisons passed
>> 0 file comparisons failed
>> 4 tests experienced errors
>>
>> _______________________________________________
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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 Thu Sep 29 2011 - 07:30:02 PDT
