Re: [AMBER] Digest of issues installing AMBER21 in Centos 7

From: David A Case <>
Date: Sun, 9 May 2021 08:46:51 -0400

On Sat, May 08, 2021, Azurmendi, Hugo wrote:

>I just installed AMBER in a few Centos 7 workstations...

Thanks for your comments! Some notes and questions below.

> * Download and extract latest cmake.

This point is made on our installation page, Can you say what version of cmake is
available from yum on CentOS7? I would be of interest to know if there is a
version problem, or if there is some other root cause.
> * For parallel I won’t have openmpi installed with yum (I’ll erase it
> if it is). I mentioned previously that the tests for dhfr and ris3d
> stalled and was due to that. I tried mpich as recommended, however it
> failed on configuration for me. I succeeded with the latest openmpi
> (extracted to AmberTools/src) and ./configure_openmpi.

The parallel issue is also mentioned on the web page. Do you remember why
mpich configure failed? I have updated the recommendation there to mention
reports of problems with from mpich, and to add a pointer to openmpi.

> 3. As mentioned previously, amber.csh doesn’t work properly to detect
> the shell (csh/tcsh) nor to set AMBERHOME. I fixed by setting AMBERHOME
> manually and changing the conditional for shell to “if $0 !~ (‘*csh’)”.

I will get a bugfix posted about this problem.


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Received on Sun May 09 2021 - 06:00:03 PDT
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