Thank you Daniel for your suggestion.
For benchmarking I did the following
100 frames [1 out of 6 boxes]
4 threads: 218 seconds
8 threads: 161 seconds
10 threads: 143 seconds
12 threads: 133 seconds
14 threads: 133 seconds
16 threads: 126 seconds
32 threads: 118 seconds
64 threads: 136 seconds
Am splitting the boxes for calculation. so i think i dont need to worry
about memory, though i have 120GB of RAM.
Among these in which one i can expect faster performance?
Thanks in advance
On Thu, Sep 20, 2018 at 3:27 PM M RCC <mkr3j2c1.gmail.com> wrote:
>
> Dear Amber Users,
>
> I am trying to run GIST calculation in parallel with 64 core AMD system
> using Ambertools18.
> when am using "mpirun -np 64 cpptraj.MPI -i gist.in" , i got error with
> core dump.
>
> then i am using "cpptraj.MPI -i gist.in" (even assigning
> OMP_NUM_THREADS=64) program is running in only one core.
>
> How i can utilise all 64 core for GIST calculation?
>
>
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Received on Fri Sep 21 2018 - 08:00:04 PDT
