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ORCA 3.0.3 is availbale in FGCI clusters. Note that this version is not available in old FGI clusters.

Sample job description file (xrsl).

&
(executable=orca.sh)
(jobname=orca-test)
(stdout=std.out)
(stderr=std.err)
(gmlog=gridlog_1)
(count=8)
(walltime=1h)
(memory=500)
(runtimeenvironment="ENV/FGCI")
(inputfiles= 
( "test.inp" "test.inp" )
)
(outputfiles= 
( "output.tar" "output.tar" )
)  

 

 

Corresponding command script (orca.sh).
Note the way how orca is launched. The full path of the ORCA executable is stored to a variable that is then used launch the program.
This set up is needed to be able to use ORCA  with parallel computing.

 

#!/bin/sh
module load ORCA
orca_fp=$(which orca)
$orca_fp test.inp > test.out
tar cf output.tar ./*
exit

 

 

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