Re: [AMBER] GTX Titan Xs slowing down after 200ns

From: David A Case <>
Date: Thu, 23 Jul 2015 12:14:17 -0600

On Thu, Jul 23, 2015, Ross Walker wrote:

> Just download mpich3.1.4 (or whatever is the latest version) and then:
> edit your bashrc to set
> export MPI_HOME=~/mpich-3.1.4
> export PATH=\$MPI_HOME/bin:\$PATH
> then
> source ~/.bashrc
> cd ~/
> tar xvzf mpich-3.1.4.tar.gz
> mv mpich-3.1.4 mpich-3.1.4_source
> cd mpich-3.1.4_source
> export FC=gfortran
> export CC=gcc
> export CXX=g++
> ./configure --prefix=/usr/local/mpich-3.1.4
> make
> make install

Equivalent to the above (I believe):

cd $AMBERHOME/AmberTools/src
./configure_mpich gnu

This puts all the required libraries and executables into your Amber tree,
(so that it won't interfere with other MPI installations on your system),
ensures that flags like --enable-f77 and --enable-cxx are set (so it works
for things other than pmemd.cuda), adds flags for MacOSX, etc.

If you find problems, let us know, so that we can update the configure_mpich
script so that everyone benefits. Using a "standardized" mpich installation
script also makes it easier for developers to help on the mailing list, since
it helps avoid some trivial problems with hand-installation, such as not
having write privleges in /usr/local, etc.


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Received on Thu Jul 23 2015 - 11:30:02 PDT
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