On Mon, Dec 20, 2021, Suguna Sakkiah wrote:
>
>I tried to install Amber20 - centos 7. I followed the below steps to
>install but got a error message while running run_cmake.
>-- Could NOT find MPI_C (missing: MPI_C_LIBRARIES MPI_C_INCLUDE_PATH)
>-- Could NOT find MPI_CXX (missing: MPI_CXX_LIBRARIES MPI_CXX_INCLUDE_PATH)
>-- Could NOT find MPI_Fortran (missing: MPI_Fortran_LIBRARIES MPI_Fortran_INCLUDE_PATH)
>I installed openmpi3 and updated in the bashrc file:
You don't say anything about *how* openmpie was installed, and it looks
like cmake can't find it.
MPI plus Amber is rather tricky on CentOS: be sure to read this page:
https://ambermd.org/InstCentOS.php
which has instructions about what to do. Be sure that executables like
"mpicc", "mpif90" and "mpirun" are in your PATH.
...hope this helps....dac
p.s.: I'd recommend starting simple with run_cmake, and building your way
up. Don't try to add cuda and MPI all at once. Start with a serial build,
then add CUDA, then consider adding MPI.
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Received on Mon Dec 20 2021 - 18:30:02 PST
