Abhi,
What's the exact error it's giving on the GPU cluster? And have you checked
the _MMPBSA_complex_gb.mdout file to see if there's a description of
what's specifically going wrong?
For your second problem, I'm guessing it's because you haven't compiled
Amber in mpi- you can use the below in the Amber directory.
./configure -mpi gnu
make install
Best,
Kenneth
On Thu, Mar 26, 2015 at 2:06 AM, Abhishek TYAGI <atyagiaa.connect.ust.hk
<javascript:_e(%7B%7D,'cvml','atyagiaa.connect.ust.hk');>> wrote:
> Hi,
>
>
> I have following questions:
>
>
> 1. I am using MMGBSA for receptor-ligand interaction, the calculations
> successfully finished on my PC, but when i tried on GPU cluster, I was not
> able to run it, for the similar files, it shows error for complex.
>
>
> 2. Second problem is with mpi, i had installed on the gpu cluster
> following the installation guidance provided in the Amber manual, and I
> have not found MMPBSA.py.MPI on my bin directory.
>
>
> Could anyone suggest me what could be the error
>
>
> Thanks? in advance
>
>
> Abhi
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Received on Thu Mar 26 2015 - 06:00:02 PDT
