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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Received on Sat Dec 12 2020 - 05:30:02 PST
