EXCITING is full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features. It has been compiled with the Intel v12.0.5 compiler with the Intel Math Kernel Library v10u3 (which also provides the FFT functions). The executables will automatically take advantage of Sandybridge and Ivybridge extra hardware features if run on those nodes.<\/p>\n
There are two versions of EXCITING installed on the CSF:<\/p>\n
All users may access this software. It is licensed under the GNU GPL. Please see the EXCITING FAQ<\/a> for license and citation details.<\/p>\n To access the software you must first load the required modulefiles:<\/p>\n For the NEW beryllium<\/em> code OpenMP multi-core shared memory parallelism (or serial):<\/p>\n For new NEW beryllium<\/em> code multi-node (MPI) parallelism using InfiniBand (faster networking)<\/p>\n For the NEW beryllium<\/em> code multi-node (MPI) parallelism using Ethernet (slower networking)<\/p>\n For OLD code serial or multi-core\/SMP (OpenMP) single node shared memory parallelism:<\/p>\n The above modulefiles will load all necessary compiler modulefiles.<\/p>\n Please do not run Exciting on the login node. Jobs should be submitted to the compute nodes via batch.<\/p>\n Note that after loading the exciting modulefile, the If you wish to set the Make sure you have the required Exciting modulefile loaded then create a batch submission script, for example:<\/p>\n Submit the jobscript using: <\/p>\n where scriptname<\/em> is the name of your jobscript.<\/p>\n Make sure you have the required Exciting modulefile loaded then create a batch submission script, for example:<\/p>\n Submit the jobscript using: <\/p>\n where scriptname<\/em> is the name of your jobscript.<\/p>\n Make sure you have the required Exciting modulefiles loaded then create a batch submission script, for example:<\/p>\n Submit the jobscript using: <\/p>\n where scriptname<\/em> is the name of your jobscript.<\/p>\n For further details of which parallel environments can be specified in the If using A simple batch script can be used.<\/p>\n Change the names of the input and output files to match your own. Submit the jobscript using:<\/p>\n where jobscript<\/em> is the name of the script file. <\/p>\n 8-June-2014 – Beryllium<\/em> version installed<\/p>\n","protected":false},"excerpt":{"rendered":" Overview EXCITING is full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features. It has been compiled with the Intel v12.0.5 compiler with the Intel Math Kernel Library v10u3 (which also provides the FFT functions). The executables will automatically take advantage of Sandybridge and Ivybridge extra hardware features if run on those nodes. There are two versions of EXCITING installed on the CSF: beryllium – the new code base as described at http:\/\/exciting-code.org\/. This can.. Read more »<\/a><\/p>\n","protected":false},"author":2,"featured_media":0,"parent":31,"menu_order":0,"comment_status":"open","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-1478","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/1478","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/comments?post=1478"}],"version-history":[{"count":13,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/1478\/revisions"}],"predecessor-version":[{"id":3856,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/1478\/revisions\/3856"}],"up":[{"embeddable":true,"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/pages\/31"}],"wp:attachment":[{"href":"https:\/\/ri.itservices.manchester.ac.uk\/csf-apps\/wp-json\/wp\/v2\/media?parent=1478"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}Set up procedure<\/h2>\n
\r\nmodule load apps\/intel-12.0\/exciting\/beryllium\r\n<\/pre>\n
\r\nmodule load mpi\/intel-12.0\/openmpi\/1.6-ib\r\nmodule load apps\/intel-12.0\/exciting\/beryllium\r\n<\/pre>\n
\r\nmodule load mpi\/intel-12.0\/openmpi\/1.6\r\nmodule load apps\/intel-12.0\/exciting\/beryllium\r\n<\/pre>\n
\r\nmodule load apps\/intel-12.0\/exciting\/0.9.224\r\n<\/pre>\n
Running the application<\/h2>\n
exciting<\/code> executable (and others) are in your path. You can also find the species<\/em> files in the directory:<\/p>\n\r\n$EXCITING_HOME\/species\/\r\n<\/pre>\n
sppath<\/code> option in your exciting.in<\/code> file the use the absolute value of this path – the output of the command:<\/p>\n\r\necho $EXCITING_HOME\/species\/\r\n<\/pre>\n
Serial batch job submission<\/h3>\n
\r\n#!\/bin\/bash\r\n#$ -S \/bin\/bash\r\n#$ -cwd # Job will run from the current directory\r\n#$ -V # Job will inherit current environment settings\r\n\r\n# To run the beryllium<\/em> version:\r\nexcitingser\r\n\r\n# To run the old 0.9.224 version:\r\nexport OMP_NUM_THREADS=$NSLOTS\r\nexciting\r\n<\/pre>\n
qsub scriptname<\/em><\/pre>\n
Parallel Multi-core\/SMP batch job submission<\/h3>\n
\r\n#!\/bin\/bash\r\n#$ -S \/bin\/bash\r\n#$ -cwd # Job will run from the current directory\r\n#$ -V # Job will inherit current environment settings\r\n#$ -pe smp.pe 8 # Number of cores (16 is the maximum)\r\n\r\n# $NSLOTS automatically set to the number you used above\r\nexport OMP_NUM_THREADS=$NSLOTS\r\n\r\n # To run the beryllium<\/em> version:\r\nexcitingsmp\r\n\r\n# To run the old 0.9.224 version:\r\nexciting\r\n<\/pre>\n
qsub scriptname<\/em><\/pre>\n
Parallel Multi-node\/MPI batch job submission with InfiniBand Networking<\/h3>\n
\r\n#!\/bin\/bash\r\n#$ -S \/bin\/bash\r\n#$ -cwd # Job will run from the current directory\r\n#$ -V # Job will inherit current environment settings\r\n#$ -pe orte-24-ib 48 # Number of cores (multiple of 24 required, minimum 48)\r\n\r\n# Only available with beryllium<\/em>\r\nmpirun -n $NSLOTS excitingmpi\r\n<\/pre>\n
qsub scriptname<\/em><\/pre>\n
$# -pe<\/code> line please see the Parallel Jobs<\/a> page.<\/p>\nTemplate Processing with xsltproc<\/h2>\n
xsltproc<\/code> to generate visualizations, as described at the EXCITING Templating Tools page<\/a>, please run this as a serial batch job. xsltproc<\/code> should not<\/strong> be run on the login node.<\/p>\n\r\n#!\/bin\/bash\r\n#$ -S bash\r\n#$ -cwd\r\n#$ -V\r\n#$ -l short # optional but post-processing is often a short task\r\n\r\nxsltproc template.xsl data.xml > outputfile\r\n<\/pre>\n
qsub jobscript<\/em><\/pre>\n
Further info<\/h2>\n
\n
$EXCITING_HOME\/docs\/<\/pre>\n<\/li>\n
Updates<\/h2>\n