QUEUES for FELIU MASERAS group

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QUEUES :

Currently there are four queues where calculations can be sent:

• 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 (27 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

• c12m24.q (18 NODES)

       MACHINE TYPE
               2 X Intel(R) Xeon(R) CPU E5645 2.40GHz 12M cache (12 cores)
               6x4GB RAM DDR3 1333MHz ECC Registered (24GB mem)
       PE
               c12m24_mpi
               c12m24_smp

• c24m128.1 (6 NODES)

       MACHINE TYPE
               ???? (24 cores)
               ??? (128 GB mem)
       PE
               c24m128_mpi
               c24m128_smp

• Queue system management

kimik2 manages automatically calculations sent from your computer but unfortunately the queue system is not perfect and some rules have to be followed and respected by all the users:

1- The maximum number of calculations that each user can run at a time is 25, if you send more than that they will wait in the queue until one of your spaces is free.

2- In order to keep the sharing equality of the cluster we decided that the users cannot send more than 12 calculations to the big machines (C8m24 + c12m24 + c24m128) at the same time. You can still send more than those to the big queues but they should be holded (see how to use hold in kimik2).

3- The small queues (cq4m4 and c4m8) can be used freely up to complete the 25 slot allowance.

SENDING CALCULATIONS:

• Gaussian jobs

qs TYPE_OF_CALCULATION inputfile.in

where TYPE_OF_CALCULATION can be:

g09.c24m128 (24 cores smp pe)
g09.c12m24 (12 cores smp pe)
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=...

• Orca jobs

qs orcaVERSION.QUEUE NMACHINES INPUTNAME

where:

VERSION could be 27 (for version 2.7) or 28 (for version 2.8)
QUEUE could be cq4m4 or c4m8 or c8m24 or c12m24
NMACHINES is the number of the machines to use (this parameter have directly relation with ! PALX of the input file, see the ORCA page)
INPUTNAME is the name of your input

• Other jobs

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

qsub scriptfile