On Mon, Aug 01, 2022, Gert Kruger via AMBER wrote:
>
>I have installed Amber20/Tools21 on a Ubuntu 22.04 LTS PC (Dell) with
>12 CPUs (Intel® Core™ i7-8700 CPU . 3.20GHz × 12).
>
>The serial tests went without problems. The MPI install gave some
>errors, but was finally installed without errors.
>
>This however gave an error during the "make install" step: “error:
>Cannot link MPI programs. Check your configuration!!!”
I'm a bit lost here. Can you say exactly what you mean "the MPI install"?
Which version of MPI? Can you compile and run simple MPI codes, such as
the examples that come with most MPI stacks?
The "Cannot link MPI programs" sounds like a basic problem with MPI: the
code is just trying to compile a simple test program, and is failing. This
probably has nothing to do with Amber. But without knowing knowing more,
it's hard to say what is happening.
Our Ubuntu page provides instrutions (using apt-get) for installing
openMPI or mpich. Note that you need openssh-client as well:
https://ambermd.org/InstUbuntu.php
>This solve to do the install, but would not run the tests (even if I
>add the "test -f /home/gert/amber20/amber.sh && source
>/home/gert/amber20/amber.sh (sh/bash/zsh)" line to my ~/.bashrc (as
>suggested). It complains about Python.
What (exactly) is the complaint about python? Does it run a lot of the
parallel tests before issuing this message? Suppose you go to
$AMBERHOME/test/dhfr and execute Run.dhfr (with the appropriate DO_PARALLEL
set)?
...thx...dac
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Received on Thu Aug 04 2022 - 13:37:52 PDT
