Re: [AMBER] installation

From: David A Case <>
Date: Sat, 5 Dec 2020 09:03:00 -0500

On Sat, Dec 05, 2020, Jose Manuel Granadino Roldán wrote:
>I am trying both in a computer with Ubuntu 16.04 and another one (older)
>with Cent OS 6.3. The output from run.cmake can be found below. No errors
>after running make install appear, although no *.py.MPI programs are
>-- **************************************************************************
>-- Starting configuration of Amber version 20.0.0...
>-- CMake Version: 3.19.0
>-- Checking for Python package mpi4py -- not found

>-- Build Report
>-- 3rd Party Libraries
>-- ---building bundled: -----------------------------------------------------
>-- mpi4py - MPI support library for

I can confirm the problem, and am cc-ing this to Jamie to see if he has
ideas. For me, I can "import mpi4py" in the python that Amber is using,
but I don't get an MMPBSA_py.MPI program installed. The cmake report
above seems inconsistent: at one stage, it says mpi4py "not found", but
later, in the Build Report, it indicates that it will be used.

Of course, anyone else on the list who is familiar with cmake is also
encouraged to chime in here.


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Received on Sat Dec 05 2020 - 06:30:02 PST
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