QUEUES for FELIU MASERAS group

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SENDING CALCULATIONS:

• Gaussian jobs

qs TYPE_OF_CALCULATION inputfile.in

where TYPE_OF_CALCULATION can be:

g09.c8m24 (8 cores smp pe)
g09.cq4m4 (4 cores smp pe)       
g09.c4m8 (4 cores smp pe) 
g03.cq4m4 (4 cores smp pe)
g03.c4m8 (4 cores smp pe)

NOTE: remember to add the correct parameters in your inputfile.in according to the TYPE_OF_CALCULATION. %nproc=... and %mem=... You can run 8 jobs at the same time.

• Orca jobs

qs orcaVERSION.QUEUE NMACHINES INPUTNAME.in

where:

VERSION could be 27 (for version 2.7) or 28 (for version 2.8)
QUEUE could be cq4m4 or c4m8 or c8m24
INPUTNAME is the name of your input
NMACHINES is the number of the machines to use (this parameter have directly relation with ! PALX of the input file, see the ORCA page)

• Other jobs

Other type of jobs might need a customized script, like MECP searches and others. To submit them use:

qsub scriptfile

QUEUES :

• c4m8.q (18 NODES)

       MACHINE TYPE
               1 x Xeon X3360 2,83Ghz 2x6Mb cache (4 cores)
               4x2GB RAM DDR2 800Mhz (8GB mem)
       PE
               c4m8_mpi
               c4m8_smp

• cq4m4.q (26 NODES)

       MACHINE TYPE
               1 x  Core2 Quad Q6600 2,4GHz  8M cache (4 cores)
               4x1GB DDR2 667MHz (4GB mem)
       PE
               cq4m4_mpi
               cq4m4_smp

• c8m24.q (15 NODES)

       MACHINE TYPE
               2 x Xeon E5530 2.4GHz 8M cache (8 cores)
               6x4GB RAM DDR3 1333MHz ECC Registered (24GB mem)
       PE
               c8m24_mpi
               c8m24_smp