Thanks, that seemed to work. However after running 'make install' I am getting possible errors reported by tests.
Looking through the log files it looks like many of the comparison failed/errors may not be a problem but I am not in a position to know.
Is it possible that the level of failed/errors that I an getting is OK or does it clearly indicate a problem?
Roy
After export DO_PARALLEL="mpirun -np 2", and make test, the summary output is
988 file comparisons passed
47 file comparisons failed (0 ignored)
80 tests experienced errors
Test log file saved as /share/apps/amber/amber18/logs/test_at_parallel/2019-08-15_12-44-10.log
Test diffs file saved as /share/apps/amber/amber18/logs/test_at_parallel/2019-08-15_12-44-10.diff
After export DO_PARALLEL="mpirun -np 8", and make test, the summary output is
948 file comparisons passed
110 file comparisons failed (0 ignored)
56 tests experienced errors
Test log file saved as /share/apps/amber/amber18/logs/test_at_parallel/2019-08-15_13-50-09.log
Test diffs file saved as /share/apps/amber/amber18/logs/test_at_parallel/2019-08-15_13-50-09.diff
-----Original Message-----
From: Elvis Martis <elvis_bcp.elvismartis.in>
Sent: 15 August 2019 12:09
To: AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] Installing Amber parallel option
HI
Please use the same compiler as your serial compilation, I assume gnu.
This should be your command >> ./configure -mpi gnu Best Regards
On Thu, 15 Aug 2019 at 16:33, Roy Ashworth <roy.ashworth.bristol.ac.uk>
wrote:
> I am installing Amber for the first time and have encountered a
> problem (as root on a Linux system, Centos 6.2). The serial
> installation appears to have worked successfully but a problem arises
> with installing the parallel version.
> I have copied the commands and output below and would appreciate any
> assistance.
> Roy
>
>
> # source /share/apps/amber/amber18/amber.sh
> # cd $AMBERHOME
>
> # ./configure -mpi mpicc
> Checking for updates...
> Checking for available patches online. This may take a few seconds...
>
> Available AmberTools 19 patches:
>
> No patches available
>
> Available Amber 18 patches:
>
> No patches available
>
>
> AMBER_PREFIX=/share/apps/amber/amber18
> AMBER_SOURCE=/share/apps/amber/amber18
>
> Using the AmberTools miniconda installation in
> /share/apps/amber/amber18/miniconda
> version 2.7.16
> Error: Architecture/compiler 'mpicc' is not supported!
> Usage: ./configure [flags] compiler
> Type './configure -help' for more details.
> Configure failed due to the errors above!
>
>
> # yum install openmpi
> Setting up Install Process
> Package openmpi-1.5.3-3.el6.x86_64 is obsoleted by
> openmpi-1.5.4-1.5.4-5.el6.x86_64 which is already installed Nothing to
> do
>
> # which mpicc
> /opt/openmpi/bin/mpicc
>
>
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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Thu Aug 15 2019 - 08:00:02 PDT
