46. A VERY rough approach to "benchmarking" gromacs (unscientific) on debian

Here's a comparison between different hardware and binaries which were built as described in http://verahill.blogspot.com/2012/01/debian-testing-64-wheezy-compiling.html

The simulation in question is a 100,000 step 100 ps simulation of a carbonate ion in water. Check back later for more details.

grompp -f carbonate.mdp -c carbonate.pdb -p carbonate.top -o carbonate.tpr

time mdrun -v -deffnm carbonate

Conclusions: 1) Double precision is slower by 25-35 % than single precision. 2) On a single machine there's no gain in using mpi. 3) Sadly, it appears that  intel i5-2400 X4 3.1GHz is more expensive than AMD Phenom II X6 3.1GHz for a reason.

Machines:
Be -- Phenom II X6, 8Gb RAM.
B --   Athlon X3 3.1 GHz 3 core, 4Gb RAM
Ta -- Optiplex 990 (i5 2400 3.1 GHz 4 core, 8Gb RAM). This machine was running a full gnome3/gnome-shell desktop at the same time as the tests were carried out. Take the results with a grain of salt.

Using mdrun (no mpi, single precision)
-------------------------------
Run   Be (6)     Ta (4)   B ( 3)
-------------------------------
1       1m27s    1m1s    1m48s
2       1m28s    1m1s    1m46s
3       1m35s    1m1s    1m47s
4       1m32s    1m1s    1m47s
5       1m33s    1m1s    1m47s


Using mdrun_dd (no mpi, double precision)
-------------------------------
Run   Be (6)     Ta (4)   B ( 3)
-------------------------------
1       1m49s    1m15s    2m25s
2       1m47s    1m15s    2m26s
3       1m51s    1m15s    2m26s
4       1m59s    1m15s    2m24s
5       1m58s    1m15s    2m26s



Using mdrun_mpi (mpi, single precision)

Machine: Be (Phenom II X6, 8Gb RAM).
(5 cores doesn't work)
---------------------------------
Cores/Run:   1            2      
---------------------------------
1                  4m11s   4m13s
2                  2m12s   2m15s
3                  1m46s   1m43s
4                  1m31s   1m31s
5                  ----------------
6                  1m28s   1m35s

Machine: Ta (Optiplex 990 (i5 3.1 GHz 4 core, 8Gb RAM).
---------------------------------
Cores/Run:   1            2           3
--------------------------------
1                  3m20s   3m20s   3m20s
2                  1m39s   1m38s   1m40s
3                  1m12s   1m13s   1m12s
4                  1m01s   1m01s   1m00s


Machine: Athlon X3 3.1 GHz 3 core, 4Gb RAM.
---------------------------------
Cores/Run:   1            2           3
--------------------------------
1                  4m32s   4m33s   4m36s
2                  2m28s   2m28s   2m27s
3                  1m49s   1m50s   1m49s

Using mdrun_ddmpi (mpi, double precision):

Machine: Phenom II X6, 8Gb RAM.
---------------------------------
Cores/Run:   1            2    
---------------------------------
1                  5m23s   5m25s
2                  2m56s   2m54s
3                  2m11s   2m11s
4                  1m56s   1m57s
5                  -----------------
6                  1m51s   1m52s

Machine: Optiplex 990 (i5 3.1 GHz 4 core, 8Gb RAM).
---------------------------------
Cores/Run:   1            2           3
--------------------------------
1                  4m14s   4m13s   4m13s
2                  2m09s   2m09s   2m10s
3                  1m33s   1m33s   1m33s
4                  1m16s   1m16s   1m16s


Machine: Athlon X3 3.1 GHz 3 core, 4Gb RAM.
---------------------------------
Cores/Run:   1            2           3
--------------------------------
1                  5m01s   5m52s   5m50s
2                  3m17s   3m17s   3m18s
3                  2m31s   2m31s   2m31s

45. Compiling gromacs with mpich2 ver 1.2 on debian testing

If you are using mpich2 1.2.1.1-5 -- read the ** comment. Otherwise don't worry.
** In my example I've used mpich2 ver 1.2.1.1-5 -- install mpich2 and libmpich2-dev version 1.2.1.1-5 according to http://verahill.blogspot.com/2012/01/debian-testing-64-wheezy-nwhchem.html -- do everything in between "Edit these two files.." and "exit" if you want the same system as I've used. **

Start here:
This is basically a condensed and annotated version of http://www.gromacs.org/Downloads/Installation_Instructions

Have a look at
http://www.gromacs.org/Downloads
to see what file to download

Also, you may want to do
sudo apt-get install build-essential gfortran fftw3

Next, use the console:

mkdir ~/tmp
cd ~/tmp

wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5.5.tar.gz

tar -xvf gromacs-4.5.5.tar.gz

aptitude search fftw
I have libfftw3-3 so I'll pull libfftw3-dev
sudo apt-get install libfftw3-dev

cd gromacs-4.5.5/

create buildconf.sh and put the following in it to build four different versions of gromacs L
(without mpi and single precision, with mpi and single precision (_mpi), without mpi and double precision (_dd), with mpi and double precision (_ddmpi)).
Change N in make -jN to equal the number of cores+1, in my case six cores => N=7, so -j7.
##########################
./configure --with-fft=fftw3
make -j7
sudo make install
 ./configure --with-fft=fftw3 --enable-mpi --program-suffix=_mpi 
make -j7 mdrun
sudo make install

make distclean

./configure --with-fft=fftw3 --disable-float --program-suffix=_dd
make -j7
sudo make install
 ./configure --with-fft=fftw3 --enable-mpi --disable-float --program-suffix=_ddmpi 
make -j7 mdrun
sudo make install

##########################

Then run

sh buildconf.sh

Next, in ~/.bashrc put

PATH=$PATH:/usr/local/gromacs/bin

or, to install for everyone, put the above line in /etc/profile (and then do source /etc/profile)

Then run
source ~/.bashrc

You can download a test set from http://www.gromacs.org/Downloads/Test-Set
Currently the newest one is ftp://ftp.gromacs.org/pub/tests/gmxtest-4.0.4.tgz

Or using git, if you have that installed:
git clone git://git.gromacs.org/regressiontests.git

44. Apt-cache server on LAN on debian

Apt-caching allows you to share updates between different computers and, what is more important, allows you to update a machine that is not directly connected to the internet, but which can access a computer which is.

I've added almost nothing new to this post: http://ubuntuforums.org/showthread.php?t=564301

Ergo, all glory to 'coolen'. My only contribution, and a very small one at that, is showing a solution for a system, with a switch rather than a router.

Anyway, here's my reproduction of the prescribed method. I've changed almost nothing. The main purposes for reproducing the approach here are 1) so that I can remember it myself and 2) so that other people get independent verification that the method does indeed work.

The server ip address in the example is set to 192.168.1.2.

On server:
sudo apt-get install apt-cacher-ng
sudo vim /etc/services (or sudo nano, gksu gedit etc.)

(I had a whole lot of stuff in my /etc/services)

Add
apt-cacher   3142/tcp    #apt-cacher-ng service
apt-cacher   3142/udp   #apt-cacher-ng service

'coolen' adds AUTOSTART=1 to /etc/default/apt-cacher-ng
As far as I understand that's not necessary.

sudo /etc/init.d/apt-cacher-ng start

Make sure that your firewall is not blocking connections to port 3142 (e.g. configure gufw).

On client:

With ROUTER
To turn on:
sudo vim /etc/apt/apt.conf.d/01proxy
Acquire::http::Proxy "http://192.168.1.2:3142";

Do sudo apt-get update and you're done


(If you want to go back to the default repos, turn off  by changing to
Aquire::http::Proxy "http://";)


With SWITCH
(I basically looked at https://help.ubuntu.com/community/Apt-Cacher-Server)

sudo vim /etc/apt/sources.list

If your sources.list file currently looks like this:
deb ftp://ftp.au.debian.org/debian/ testing main contrib non-free
deb ftp://ftp.au.debian.org/debian/ stable main contrib non-free
deb ftp://ftp.au.debian.org/debian/ unstable main contrib non-free

change it so that it looks like this:

deb http://192.168.1.2:3142/ftp.au.debian.org/debian/ testing main contrib non-free
deb http://192.168.1.2:3142/ftp.au.debian.org/debian/ stable main contrib non-free
deb http://192.168.1.2:3142/ftp.au.debian.org/debian/ unstable main contrib non-free

Do sudo apt-get update and you're done.