Hi Elvis,
Thanks for the suggestion,
It works for me.
Setyanto Tri W
-------
Biophysics Division,
Department of Physics - Bogor Agricultural University
Gedung Fisika Wing-S Lt.2 Jl. Meranti
Kampus IPB Darmaga
Bogor - 16680
Indonesia
On Sat, Dec 12, 2020 at 8:40 PM Elvis Martis <elvis_bcp.elvismartis.in>
wrote:
> 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
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
> --
> Best Regards
> Elvis
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Received on Sat Dec 12 2020 - 17:00:02 PST
