Re: [AMBER] MMPBSA.py.MPI installation

From: Jaime Rubio Martinez <jaime.rubio.ub.edu>
Date: Thu, 17 Dec 2020 08:40:45 +0000

Hello,

I have also problems with MMPBSA.py.MPI.

Sometimes the number of snapshots assigned to a specific CPU is zero, as you can see in this list for the 11 CPU.

 291019194 Dec 16 20:07 _MMPBSA_complex.mdcrd.0
291019194 Dec 16 20:07 _MMPBSA_complex.mdcrd.1
232703629 Dec 16 20:07 _MMPBSA_complex.mdcrd.10
        81 Dec 16 20:07 _MMPBSA_complex.mdcrd.11
 291019194 Dec 16 20:07 _MMPBSA_complex.mdcrd.2

Thanks
Jaime

________________________________
De: Elvis Martis <elvis_bcp.elvismartis.in>
Enviat el: dijous, 17 de desembre de 2020 2:32
Per a: AMBER Mailing List <amber.ambermd.org>
Tema: Re: [AMBER] MMPBSA.py.MPI installation

Could you post the error message here?

On Wednesday, December 16, 2020, divyabharathi korlepara <
divyabharathik938.gmail.com> wrote:

> Dear Amber Experts,
> I installed the Ambertools20 using openmpi-4.0.1 version using
> the following steps.
> cd amber_20src
> module load openmpi/4.0.1
> serial:
> ./configure -noX11 gnu
> make -j 4 install
> source ~/amber_20src/amber.sh
> amber.conda install mpi4py
> ./configure -noX11 -mpi gnu
> make -j4 install.
>
> I followed the above steps to install ambertools, I got serial and parallel
> version executables of MMPBSA.
>
> serial version is working fine.
>
> The parallel version is giving me errors sometimes.
>
> Can someone tell me the problem with my installation.
>
> Thanks,
> Divya.
>
>
> Dr. Divya Bharathi,
> Post Doctoral Fellow,
> IIIT
> Hyderabad-500032.
> INDIA.
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>

--
Best Regards
Elvis
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Received on Thu Dec 17 2020 - 01:00:03 PST