diff --git a/docs.it4i/software/chemistry/orca.md b/docs.it4i/software/chemistry/orca.md index a811e06871cb808293b9db6740b19f812c653618..b5771833850e061c494295f1daf7d57c5f31cad8 100644 --- a/docs.it4i/software/chemistry/orca.md +++ b/docs.it4i/software/chemistry/orca.md @@ -37,9 +37,10 @@ Next, create a PBS submission file (interactive job can be used too). #PBS -N ORCA_SERIAL #PBS -l select=1 #PBS -q qexp +#PBS -A OPEN-0-0 ml ORCA/4.0.1.2 -${EBROOTORCA}orca orca_serial.inp +orca orca_serial.inp ``` Submit the job to the queue and wait before it ends. Then you can find an output log in your working directory. @@ -109,9 +110,10 @@ You also need to edit the previously used PBS submission file. You have to speci #PBS -N ORCA_PARALLEL #PBS -l select=4:ncpus=16:mpiprocs=16 #PBS -q qexp +#PBS -A OPEN-0-0 ml ORCA/4.0.1.2 -${EBROOTORCA}/orca orca_parallel.inp > output.out +orca orca_parallel.inp > output.out ``` !!! note