On Wed, Nov 14, 2012, marawan hussain wrote:
> I'm trying to setup a simple QM/MM calculation with the AMBER-ORCA
> interface. I'm asking if it's possible -for technical reasons- to skip
> the ORCA full installation. I tried to point out inside the script i'm
> using the location of the ORCA executables in my home directory, i
> used it this way:
>
> source /usr/local/modules/init/bash
> module load amber
> ORCAHOME=/lustre/projects/p012_swin/mahmed/orca_2.9.1/orca_2_9_1_linux_x86-64/orca
> sander -O -i qm-mm.in -p solvated_23dc_anti.top -c qm-mm.rst -r qm-mm_2.rst -x qm-mm_2.mdcrd -o qm-mm_2.out
>
> But i always got the following error message:
>
> >>> Running QM calculation with Orca <<<
>
> SANDER BOMB in subroutine get_namelist (qm2_extern_orc_module)
> &orc namelist read error
> Please check your input.
I don't think this error has anything to do with the ORCA installation. There
is some variable in your &orc namelist that is not recognized by the code.
Unfortunately, many (most?) fortran compilers give very poor error messages
when encountering unexpected input in a namelist statement. You have to check
very carefully your input vs. what the code wants. You may have to start with
a nearly empty &orc (or one that actually works) and slowly morph it into the
one you want, finding the addition or change that leads to the error.
....dac
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Received on Thu Nov 15 2012 - 05:30:02 PST
