Hi
With legacy build, I had a similar experience.
A workaround for this is, after you compiled serial version install mpi4py
using amber.conda install mpi4py. After this compile the mpi version.
However, I am not sure if this will solve the cmake build.
On Saturday, December 12, 2020, Setyanto Md <stwahyudi.md.gmail.com> wrote:
> Dear Amber User and Developer.
>
> I've been successful to compile Amber20 using cmake.
> I just followed the instruction in this site:
> https://ambermd.org/pmwiki/index.php/Main/CMake-Quick-Start
> 1. Choose a build directory outside of the Amber source directory
> 2. Run the configuration command.
>
> This is the command that I used:
> cmake ../amber20_src/
> -DCMAKE_INSTALL_PREFIX=/home/coto/software/amber20-build-gnu
> -DCOMPILER=GNU -DMPI=TRUE -DCUDA=TRUE -DINSTALL_TESTS=FALSE
> -DPYTHON_EXECUTABLE=/usr/bin/python
>
> I also managed to build pmemd.cuda using advice from Professor David. A
> Case.
>
> but unfortunately, the MMPBSA.py.MPI not successful compile.
>
> I'll try to called in command line : MMPBSA.py.MPI, was not appear.
>
> I've used mpich and configure it in folder AmberTools/sr.
>
> I also try to re-compile using legacy configure, and the result is the
> same.
>
> can anyone help? Thank you
>
> My computer configuration:
> OS : Ubuntu 20
> CPU : AMD threadripper 3970x
> GPU: Nvidia RTX3080
>
> Setyanto Tri W
> -------
> Biophysics Division,
> Department of Physics - IPB Univesity
> Gedung Fisika Wing-S Lt.2 Jl. Meranti
> Kampus IPB Darmaga
> Bogor - 16680
> Indonesia
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>
--
Best Regards
Elvis
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Received on Sat Dec 12 2020 - 06:00:02 PST
