Difference between revisions of "Espresso on CSC"
Line 88: | Line 88: | ||
4. Build Espresso | 4. Build Espresso | ||
make -j | make -j | ||
+ | |||
==== Multi Processor with Ethernet Communication ==== | ==== Multi Processor with Ethernet Communication ==== | ||
Line 95: | Line 96: | ||
module add fftw/gcc/64/3.1.2 default-ethernet | module add fftw/gcc/64/3.1.2 default-ethernet | ||
$SRCDIR/configure | $SRCDIR/configure | ||
+ | |||
+ | ==== Multi Processor with Ethernet Communication (for versions prior to v2.0)==== | ||
+ | |||
+ | This steps would be sufficient for your needs | ||
+ | |||
+ | ./configure CC="/usr/local/Cluster-Apps/lam/gcc/64/7.1.1/bin/mpicc" -with-mpi=lam \ | ||
+ | CFLAGS="-I/usr/local/Cluster-Apps/fftw/gcc/64/3.0.1/include" \ | ||
+ | LDFLAGS="-L/usr/local/Cluster-Apps/fftw/gcc/64/3.0.1/lib -lfftw3" \ | ||
+ | -prefix=/home/suzen/usr/local/bin | ||
+ | make | ||
+ | make install | ||
+ | |||
==== Multi Processor with Myrinet Communication ==== | ==== Multi Processor with Myrinet Communication ==== |
Revision as of 16:40, 28 June 2007
Espresso on CSC
Here you can find a short introduction on how to compile and use ESPResSo on the CSC computer cluster.
CSC-I (login.csc.uni-frankfurt.de)
Compiling
To be done.
Running
To be done.
CSC-II (drei.csc.uni-frankfurt.de)
Compiling
You have three different options of compiling Espresso on the CSC-II cluster.
All three options assume that you want to use the recent way of configuring using object directories and have the Espresso sources in the following folder:
$SRCDIR = $HOME/src/Espresso
Single Processor
1. Create an object directory
mkdir ~/bin/Espresso/myobj-single cd ~/bin/Espresso/myobj-single
2. Create and edit the configuation file 'myconfig.h'
cp $SRCDIR/myconfig-sample.h ./myconfig.h vi myconfig.h
3. Execute configure
$SRCDIR/configure --without-mpi \ CPPFLAGS="-I/opt/fftw3/include -I/opt/tcl8.4.9/include" \ LDFLAGS="-L/opt/fftw3/lib -L/opt/tcl8.4.9/lib"
4. Build Espresso
make -j
Multi Processor with Ethernet Communication
As above but exchange step 3 by the following:
3. Execute configure
export PATH=/opt/mpich/gcc323/bin/:$PATH $SRCDIR/configure --with-mpi=mpich \ CC="/opt/mpich/gcc323/bin/mpicc" \ CPPFLAGS="-I/opt/fftw3/include -I/opt/tcl8.4.9/include" \ LDFLAGS="-L/opt/fftw3/lib -L/opt/tcl8.4.9/lib"
Note that if you are compiling old version <2.0 then you might need to copy resulting Makefile.{ext} where {ext} is the name that configure script assigns. Also, make sure that correct mpirun is in the path (/opt/mpich/gcc323/bin/) following flags are needed;
./configure --with-mpi=mpich CC="/opt/mpich/gcc323/bin/mpicc" CPPFLAGS="-I/opt/fftw3/include -I/opt/tcl8.4.9/include -I/opt/mpich/gcc323/include/" LDFLAGS="-L/opt/fftw3/lib -L/opt/tcl8.4.9/lib -L/opt/mpich/gcc323/lib -lmpich -lmpe -lmpe_nompi -lfftw3" -prefix=/your/espresso/bin/path
Multi Processor with Myrinet Communication
As above but exchange step 3 with the following:
3. Execute configure
export PATH=/opt/mpich_gm/gcc323/bin/:$PATH $SRCDIR/configure --with-mpi=mpich \ CC="/opt/mpich_gm/gcc323/bin/mpicc" \ CPPFLAGS="-I/opt/fftw3/include -I/opt/tcl8.4.9/include" \ LDFLAGS="-L/opt/fftw3/lib -L/opt/tcl8.4.9/lib"
Running
All jobs (even single processor jobs) have to be submitted to the queueing system. Do not run time consuming applications (i.e. any kind of simulation) on the head node. The myrinet partion is only available for jobs that request more than 2 CPUs.
Environment Variables
Make sure that you include
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/fftw3/lib:/opt/tcl8.4.9/lib
in your profile (i.e. ~/.bashrc) in order to find the libraries during runtime.
Sample script for queueing system
To be done
CSC-III (quad.csc.uni-frankfurt.de)
Compiling
You have three different options of compiling Espresso on the CSC-III cluster.
All three options assume that you want to use the recent way of configuring using object directories and have the Espresso sources in the following folder:
$SRCDIR = $HOME/src/Espresso
Single Processor
1. Create an object directory
mkdir ~/bin/Espresso/myobj-single cd ~/bin/Espresso/myobj-single
2. Create and edit the configuation file 'myconfig.h'
cp $SRCDIR/myconfig-sample.h ./myconfig.h vi myconfig.h
3. Load needed modules & execute configure
module add fftw/gcc/64/3.1.2 $SRCDIR/configure --without-mpi
4. Build Espresso
make -j
Multi Processor with Ethernet Communication
As above but exchange step 3 by the following:
3. Load needed modules & execute configure
module add fftw/gcc/64/3.1.2 default-ethernet $SRCDIR/configure
Multi Processor with Ethernet Communication (for versions prior to v2.0)
This steps would be sufficient for your needs
./configure CC="/usr/local/Cluster-Apps/lam/gcc/64/7.1.1/bin/mpicc" -with-mpi=lam \ CFLAGS="-I/usr/local/Cluster-Apps/fftw/gcc/64/3.0.1/include" \ LDFLAGS="-L/usr/local/Cluster-Apps/fftw/gcc/64/3.0.1/lib -lfftw3" \ -prefix=/home/suzen/usr/local/bin make make install
Multi Processor with Myrinet Communication
As above but exchange step 3 with the following:
3. Load needed modules & execute configure
module add fftw/gcc/64/3.1.2 default-myrinet $SRCDIR/configure
Running
All jobs (even single processor jobs) have to be submitted to the queueing system. Do not run time consuming applications (i.e. any kind of simulation) on the head node. The myrinet partion is only available for jobs that request more than 4 CPUs.
Environment Variables
You have to add the $ESPRESSO_SCRIPT variable to your environment in order to make parallel jobs work, i.e.:
export ESPRESSO_SOURCE=$HOME/source/Espresso export ESPRESSO_SCRIPTS=$ESPRESSO_SOURCE/scripts
Sample script for queueing system
To be done