How to set up this interface?

[markohanzevacki]

Hi Kiril,,

I was wondering if anything needs to be changed in "orca.sh" script before running?

I have placed "orca.sh" and sander input in the same directory and I am wondering which should I run first.

This is my input:
minimization of solvent
&cntrl
imin = 1, maxcyc = 10000,
ncyc = 200, ntx = 1,
ntwe = 0, ntwr = 500, ntpr = 50,
ntc = 2, ntf = 2, ntb = 1, ntp = 0,
cut = 8.0,
ioutfm=1, ntxo=2, ifqnt = 1,
/
&qmmm
qmmask = '@12407-12427',
qmcharge = 1,
spin = 1,
qm_theory = 'EXTERN',
qm_ewald = 0,
writepdb = 1,
/
&orc
num_threads = 24,
/

and in the Slurm script I specify: sander -O -i min.in -o min.out -p CUTC_solv.parm7 -c prod5.rst7 -r min.rst7

My sander and XTB are installed through conda and I call Orca as a preinstalled module.

At the moment sander runs default orca level and does not even take XTB in consideration. If I run bash orca.sh it makes directory with two files and errors out:

head: error reading ‘../’: Is a directory
tail: error reading ‘../’: Is a directory
grep: ../: Is a directory
head: cannot open ‘energy’ for reading: No such file or directory
head: error reading ‘../’: Is a directory
tail: cannot open ‘gradient’ for reading: No such file or directory
head: option requires an argument -- 'n'
Try 'head --help' for more information.
head: error reading ‘../’: Is a directory
awk: fatal: cannot open file `pcgrad' for reading (No such file or directory)

It would be great if you could suggest the best way to make this work.

Thanks,

Marko

[kzinovjev]

Hi @markohanzevacki!

You shouldn't have renamed orca to orca.sh, since the script should appear to sander as "real" orca executable. For the same reason, "real" orca shouldn't be available at all to make sure that the correct (the "fake" one) is used.

BTW, AmberTools24 has support for xtb, so if you can use it this script is obsolete.