Editing QUEUES for FELIU MASERAS group (section)

== SENDING CALCULATIONS ==

* ''' Gaussian jobs'''   
 qs TYPE_OF_CALCULATION inputfile.in

where TYPE_OF_CALCULATION can be:


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for g16:
 g16.c36m192 (36 cores smp pe)
 g16.c28m128 (28 cores smp pe)
 g16.c24m128 (24 cores smp pe)
 g16.c20m48 (20 cores smp pe)
 g16.c12m24 (12 cores smp pe)
 g16.cq4m4 (4 cores smp pe)
----
for g09:
 g09.c36m192 (36 cores smp pe)
 g09.c28m128 (28 cores smp pe)
 g09.c24m128 (24 cores smp pe)
 g09.c20m48 (20 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) 

----
for g03
 g03.cq4m4 (4 cores smp pe)
 g03.c4m8 (4 cores smp pe)
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'''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), 28 (for version 2.8) or 40 (for version 4.0)
 QUEUE For versions previous to 4.0, could be cq4m4 or c4m8 or c8m24 or c12m24. 
       For version 4.0 the queues available are: cq4m4.q, c20m48.q, c24m128.q, c28m128 and c12m128gpu8.q 
 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

If when using Orca 4 you don't want too many files copied into your home you could use instead of "qs orcaVERSION.QUEUE NMACHINES INPUTNAME" the submiting script [[submit]]

* ''' GRRM jobs'''

Currently GRRM calculations can only be submitted to the c20m48.q

 qs grrm14.c20m48 infile.in

* '''Other jobs'''

Other type of jobs might need a customized script, like MECP searches (via Harvey or via easyMECP) and others. To submit them use:

 qsub scriptfile

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The available queues for XTB 6.2.3 are:
 c36m192 
 c28m128
 c24m128
 c20m48
 c12m24
 cq4m4
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