Hi
I am yet unable to get this right using the cmake build.
Sorry for this.
On Mon, 4 Jan 2021 at 22:44, Li,Haoxi <hl2500.chem.ufl.edu> wrote:
> Dear Amber Users,
>
> Hope you had a great holiday! I recently built the MPI version of Amber20,
> but I did not find MMPBSA.py.MPI under the amber20 bin folder as well. I
> checked the cmake.log file and there was no error for mpi4py. The mpi4py is
> on my Amber.conda list. How can I compile the MMPBSA.py.MPI in this case?
> I’m attaching the cmake.log file. Thank you!
>
> Best wishes,
> Haoxi
>
>
>
> On Dec 12, 2020, at 7:56 PM, Setyanto Md <stwahyudi.md.gmail.com> wrote:
>
> [External Email]
>
> 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://urldefense.proofpoint.com/v2/url?u=https-3A__ambermd.org_pmwiki_index.php_Main_CMake-2DQuick-2DStart&d=DwICAg&c=sJ6xIWYx-zLMB3EPkvcnVg&r=SSRyv2p8U1S1O1OKefEt8WnSpJO5RS47PLTtN6Y14jU&m=w_ZA5Lsou5J15RAigem4tnIBLKcksf2dle54xtWMBWY&s=A6ohx47G9ZMGcSF-EH5SJjJAoBBjfNfLUVeGI0_UqGs&e=
> 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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Best Regards
Elvis
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Received on Mon Jan 04 2021 - 09:30:03 PST
