one more thing, when I replaced 'min.in' file with 'heat.in' file
(parameters for NVT) then pmemd.cuda.MPI is working on both of my GPUs!!!
On Mon, 19 Mar 2018 at 20:17 malkeet singh Bahia <msbahia17.gmail.com>
wrote:
> Hello!
>
> I am getting the following problems while using
>
> mpirun -np 2
> /private/gnss/AMBER_instal_files_malkeet/amber14/bin/pmemd.cuda.MPI -O -i
> min.in -o min.out -p pro.top -c pro.crd -r min.rst -inf min.mdinfo >
> resulted in "application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0"
> while
> and /private/gnss/AMBER_instal_files_malkeet/amber14/bin/pmemd.cuda -O -i
> min.in -o min.out -p pro.top -c pro.crd -r min.rst -inf min.mdinfo >
> resulted in STOP PMEMD Terminated Abnormally!
>
> min.in file contains
>
> Minimize
> & cntrl
> imin=1,
> ntx=1,
> irest=0,
> maxcyc=2000,
> ncyc=1000,
> ntpr=100,
> ntwx=0,
> cut=8.0,
> /
>
>
> Could you please suggest the reasons and solutions?
>
> Thanks!
> MAlkeet
>
>
>
>
> On Wed, 14 Mar 2018 at 22:07 David A Case <david.case.rutgers.edu> wrote:
>
>> On Wed, Mar 14, 2018, malkeet singh Bahia wrote:
>> >
>> > I didn't find any *.dif file. Below are make test results
>> >
>> > 62 file comparisons passed
>> > 35 file comparisons failed
>> > 0 tests experienced errors
>>
>> Right below this output, there should be pointers to where all the logs
>> are: they will be under $AMBERHOME/logs, and labelled by the type of
>> test and the date.
>>
>> Note that just saying you typed "make test" is not very helpful, since
>> we would need to know what the most recent flags to configure were. The
>> expected Amber workflow is this:
>>
>> ./configure gnu (say)
>> make install #installs serial programs
>> make test # tests serial programs
>>
>> ./configure -cuda gnu
>> make install #installs cuda programs
>> make test # tests cuda programs
>>
>> Be *sure* that serial cuda programs are working for you before
>> proceeding to parallel cuda programs. And try to ensure that you really
>> need parallel cuda capability before trying to install it. Unless you
>> have good hardware, and a need to run a single simulation at the fastest
>> possible speed, you will probably find that installing parallel cuda
>> programs are not very helpful.
>>
>> ....dac
>>
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
> --
> Thanks & Warm Regards
>
>
> Malkeet S. Bahia, PhD
> Post Doctoral Fellow at the lab of Prof. Hanoch Senderowitz
> PBC Indo-Israel Post-doc fellowship
> Dept. of Chemistry, Building 211, Room no. 211
> Bar Ilan University, Ramat Gan, 5290002, ISRAEL
>
> Mobile: +91-9815988501 <098159%2088501> (India, watts app only)
> +972-584553434 <+972%2058-455-3434> (Israel number)
>
--
Thanks & Warm Regards
Malkeet S. Bahia, PhD
Post Doctoral Fellow at the lab of Prof. Hanoch Senderowitz
PBC Indo-Israel Post-doc fellowship
Dept. of Chemistry, Building 211, Room no. 211
Bar Ilan University, Ramat Gan, 5290002, ISRAEL
Mobile: +91-9815988501 (India, watts app only)
+972-584553434 (Israel number)
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Received on Mon Mar 19 2018 - 11:30:03 PDT
