Marenostrum
Early in 2004 the Ministry of Education and Science (Spanish Government), Generalitat de Catalunya (local Catalan Government) and Technical University of Catalonia (UPC) took the initiative of creating a National Supercomputing Center in Barcelona. BSC-CNS (Barcelona Supercomputing Center – Centro Nacional de Supercomputación) is the National Supercomputing Facility in Spain and was officially constituted in April 2005. BSC-CNS manages MareNostrum, one of the most powerful supercomputer in Europe ([1]), located at the Torre Girona chapel. The mission of BSC-CNS is to investigate, develop and manage information technology in order to facilitate scientific progress. With this aim, special dedication has been taken to areas such as Computational Sciences, Life Sciences and Earth Sciences.
ADF
How to connect to your bsc account
ssh -X {username}@mn4.bsc.es (or mn3.bsc.es or mn2.bsc.es or mn1.bsc.es)
On the first connection (and only then), remember to set up your environment
cat /gpfs/projects/iciq38/BASHRC >> .bashrc
How to submit jobs
qs -n <Numbers_Proc> <Input_Name> <time_in_hours> (for example: qs -n 16 test.in 72h) It seems better to use multiple of 4 for the number of processors
WATCH OUT!!
At variance with kimik, one should use the "real" adf input:
#! /bin/sh
$ADFBIN/adf << eor
Here you put your input like you would do on Kimik
eor
If you need to keep the TAPE21 file, copy it back at the end of the job, namely after <eor>.
(for example: cp TAPE21 $HOME/example.t21)
How to check the status of your jobs
llme
How to check the status of the entire group's jobs
llgr
How to kill the jobs
mncancel <jobid>
How to transfer an input-file from your local computer
scp <input-file> {username}@mn1.bsc.es:'/home/iciq38/{username}/DEST_MN_directory'
NWChem
DLPOLY
VASP
Contact
BSC Support
e-mail : support@bsc.es Fax : 934137721
User Support
David Vicente e-mail : david.vicente@bsc.es
Phone : 934054226