NECI-testcode

This is a new page to post info on how to migrate the test code between machines, as was done between discovery and scepter recently. I will be adding to this as and when I have spare time. --js615 12:52, 12 October 2009 (BST)

Setting up the testcode

1. Check out the components

This script written by JSS sets the correct permissions for the CLEAN directory, including the "2" sticky. To take advantage of these permissions, all group members need to add umask 2 to their .bashrc files.

 #!/bin/bash -x
 SVN=https://wwmm.ch.cam.ac.uk/svn2/groups/alavi
 mkdir CLEAN
 chgrp alavi CLEAN
 chmod 2775 CLEAN
 cd CLEAN
 svn co $SVN/NECI/trunk NECI
 svn co $SVN/CPMD/branches/QMC/trunk CPMD
 svn co $SVN/testcode testcode

Although this example uses svn, other version control software can be used. Currently, svn and git are supported by the testcode.

2. Compiling the libraries

Certain compilers require certain libraries to be available when compiling CPMD and NECI. Which libraries are required can be investigated in the file checktest_config.

 js615@scepter:~/CLEAN/testcode/main_testcode/tools> cat checktest_config 

This contains blocks like this.

 [PC-PGI]
 modules = pgi/32/8.0/5 use.own fftw3.2.2/32/pgi
 job_types = neci
 job_categories = NECI

Although not all versions are used, it is convenient to compile lapack and fftw across a range of compilers so that they are accessible to the test code.

Download the latest fftw and lapack into ~/local/lib. There are then four scripts (written by JSS) used to compile these with different compilers. Make edits to the versions as appropriate.

setup_lapack.sh

[[setup_fftw.sh] compile_fftw.sh

compile_lapack.sh

It's important to note that the current version of fftw (3.2.2) doesn't compile with pathscale.

Also, to use lapack as a library, different files need to be present in the lapack directories:

 ln -s lapack_LINUX.a liblapack.a

See Lapack compilation for more information.

3. Setting up the libraries as modules

The command

 module load use.own

allows use of local libraries via environment modules in the folder ~/privatemodules. See Environment modules for more information. The test code requires each library to be set up in this manner.

The procedure to set up a module is as follows:

 js615@scepter:~/privatemodules> mkdir -p fftw3.2/64
 js615@scepter:~/privatemodules> vi fftw3.2/64/pathscale

And then use the following input:

 #%Module1.0#####################################################################
 ##
 ## 
 ##
 set root /home/js615/local/lib/fftw-3.2 # This is the directory of your compiled fftw for this compiler
 set version 3.2.2
 proc ModulesHelp { } {
       global root

puts stderr "\t[module-info name] - loads 64-bit version of the" puts stderr "\tFFTW 3.2.2 library. This version was compiled " puts stderr "\tlocally using the default options."

 }
 module-whatis "Loads version $version of the fftw library, compiled in 64-bit."
 prepend-path LIBRARY_PATH $root/lib
 prepend-path LD_LIBRARY_PATH $root/lib
 prepend-path MANPATH $root/manpages/man/
 if { [ llength [ array get env PSC_GENFLAGS ] ] } {
       set mypscflags  "-L $root/lib $env(PSC_GENFLAGS)"
 } else {
       set mypscflags "-L $root/lib"
 }
 setenv PSC_GENFLAGS $mypscflags