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Added some troubleshooting info for gamess
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heatherkellyucl committed Jun 6, 2024
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Expand Up @@ -357,6 +357,65 @@ export GAMESS_USERSCR=$TMPDIR
rungms exam01.inp 00 $NSLOTS $(ppn)
```

#### Troubleshooting GAMESS

If there's something wrong with the way you are running your model or a mismatch between the number of
processes you tell it to use and what it expects, you may get a log that only shows this:

```
Copying input file exam01.inp to your run's scratch directory...
cp tests/standard/exam01.inp /tmpdir/job/12345.undefined/exam01.F05
unset echo
@: Expression Syntax.
```

To see what was happening to cause the error, you should take a local copy of `rungms`. Use
`module show` to look at the gamess module you are using, and look at the line that sets the PATH.
This shows you where the install is, and where the `rungms` script is located:

```
module show gamess/5Dec2014_R1/intel-2015-update2
-------------------------------------------------------------------
/shared/ucl/apps/modulefiles/applications/gamess/5Dec2014_R1/intel-2015-update2:
module-whatis {Adds GAMESS 5Dec2014_R1 to your environment, built for Intel MPI. Uses ~/Scratch/gamess for USERSCR. You can override by exporting GAMESS_USERSCR as another path.}
prereq gcc-libs
prereq compilers/intel/2015/update2
prereq mpi/intel/2015/update3/intel
conflict gamess
prepend-path PATH /shared/ucl/apps/gamess/5Dec2014_R1/intel-2015-update2
prepend-path CMAKE_PREFIX_PATH /shared/ucl/apps/gamess/5Dec2014_R1/intel-2015-update2
setenv GAMESS_USERSCR ~/Scratch/gamess
-------------------------------------------------------------------
```

Copy `rungms` from the version you are using to somewhere in your space.
```
cp /shared/ucl/apps/gamess/5Dec2014_R1/intel-2015-update2/rungms` ~/Scratch/gamess_test
```

Edit it to add `-evx` to the very first line so it reads:

```
#!/bin/csh -evx
```

Now in your jobscript, use your `rungms` instead of the central one.

```
# using rungms in current directory
./rungms exam01.inp 00 $NSLOTS $(ppn)
```

You should get error output showing you what the script is doing. At the end it might look like this:

```
@ PPN2 = $PPN + $PPN
@: Expression Syntax.
```

This can happen if you were running `./rungms exam01.inp 00 $NSLOTS` so that `$PPN` was not being
passed to `rungms` and is undefined.

### GATK

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