diff --git a/docs.it4i/software/chemistry/orca.md b/docs.it4i/software/chemistry/orca.md
index 83386c4d63dd8e55fff1a2e28d5d9c4146a071f2..d37b990b76be32d08dc695c5edad41d7367538fe 100644
--- a/docs.it4i/software/chemistry/orca.md
+++ b/docs.it4i/software/chemistry/orca.md
@@ -31,12 +31,12 @@ Next, create a Slurm submission file for Karolina cluster (interactive job can b
#!/bin/bash
#SBATCH --job-name=ORCA_SERIAL
#SBATCH --nodes=1
-#SBATCH --ntasks-per-node=128
-#SBATCH --partition=qexp
+#SBATCH --partition=qcpu_exp
+#SBATCH --time=1:00:00
#SBATCH --account=OPEN-0-0
-ml ORCA/5.0.1-OpenMPI-4.1.1
-srun orca orca_serial.inp
+ml ORCA/6.0.0-gompi-2023a-avx2
+orca orca_serial.inp
```
Submit the job to the queue.
@@ -56,34 +56,39 @@ $ cat ORCA_SERIAL.o1417552
* O R C A *
*****************
- --- An Ab Initio, DFT and Semiempirical electronic structure package ---
-
- #######################################################
- # -***- #
- # Department of molecular theory and spectroscopy #
- # Directorship: Frank Neese #
- # Max Planck Institute for Chemical Energy Conversion #
- # D-45470 Muelheim/Ruhr #
- # Germany #
- # #
- # All rights reserved #
- # -***- #
- #######################################################
-
-
- Program Version 5.0.1 - RELEASE -
+ #########################################################
+ # -***- #
+ # Department of theory and spectroscopy #
+ # #
+ # Frank Neese #
+ # #
+ # Directorship, Architecture, Infrastructure #
+ # SHARK, DRIVERS #
+ # Core code/Algorithms in most modules #
+ # #
+ # Max Planck Institute fuer Kohlenforschung #
+ # Kaiser Wilhelm Platz 1 #
+ # D-45470 Muelheim/Ruhr #
+ # Germany #
+ # #
+ # All rights reserved #
+ # -***- #
+ #########################################################
+
+
+ Program Version 6.0.0 - RELEASE -
...
****ORCA TERMINATED NORMALLY****
-TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 47 msec
+TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 980 msec
```
## Running ORCA in Parallel
Your serial computation can be easily converted to parallel.
Simply specify the number of parallel processes by the `%pal` directive.
-In this example, 4 nodes, 128 cores each are used.
+In this example, 1 node, 16 cores are used.
!!! warning
Do not use the `! PAL` directive as only PAL2 to PAL8 is recognized.
@@ -91,7 +96,7 @@ In this example, 4 nodes, 128 cores each are used.
```bash
! HF SVP
%pal
- nprocs 512 # 4 nodes, 128 cores each
+ nprocs 16
end
* xyz 0 1
C 0 0 0
@@ -106,13 +111,14 @@ You have to specify number of nodes, cores, and MPI-processes to run:
#!/bin/bash
#SBATCH --job-name=ORCA_PARALLEL
-#SBATCH --nodes=4
-#SBATCH --ntasks-per-node=128
-#SBATCH --partition=qexp
+#SBATCH --nodes=1
+#SBATCH --ntasks-per-node=16
+#SBATCH --partition=qcpu_exp
#SBATCH --account=OPEN-0-0
+#SBATCH --time=1:00:00
-ml ORCA/5.0.1-OpenMPI-4.1.1
-srun orca orca_parallel.inp > output.out
+ml ORCA/6.0.0-gompi-2023a-avx2
+$(which orca) orca_parallel.inp > output.out
```
!!! note
@@ -122,67 +128,79 @@ srun orca orca_parallel.inp > output.out
Submit this job to the queue and see the output file.
```console
-$ srun submit_parallel.slurm
-1417598
-
-$ ll ORCA_PARALLEL.*
--rw------- 1 user user 0 Aug 21 13:12 ORCA_PARALLEL.e1417598
--rw------- 1 user user 23561 Aug 21 13:13 ORCA_PARALLEL.o1417598
+$ sbatch submit_parallel.slurm
+Submitted batch job 2127305
-$ cat ORCA_PARALLEL.o1417598
+$ cat output.out
*****************
* O R C A *
*****************
- --- An Ab Initio, DFT and Semiempirical electronic structure package ---
- #######################################################
- # -***- #
- # Department of molecular theory and spectroscopy #
- # Directorship: Frank Neese #
- # Max Planck Institute for Chemical Energy Conversion #
- # D-45470 Muelheim/Ruhr #
- # Germany #
- # #
- # All rights reserved #
- # -***- #
- #######################################################
-
-
- Program Version 5.0.1 - RELEASE -
+ #########################################################
+ # -***- #
+ # Department of theory and spectroscopy #
+ # #
+ # Frank Neese #
+ # #
+ # Directorship, Architecture, Infrastructure #
+ # SHARK, DRIVERS #
+ # Core code/Algorithms in most modules #
+ # #
+ # Max Planck Institute fuer Kohlenforschung #
+ # Kaiser Wilhelm Platz 1 #
+ # D-45470 Muelheim/Ruhr #
+ # Germany #
+ # #
+ # All rights reserved #
+ # -***- #
+ #########################################################
+
+
+ Program Version 6.0.0 - RELEASE -
...
************************************************************
- * Program running with 64 parallel MPI-processes *
+ * Program running with 16 parallel MPI-processes *
* working on a common directory *
************************************************************
...
****ORCA TERMINATED NORMALLY****
-TOTAL RUN TIME: 0 days 0 hours 0 minutes 11 seconds 859 msec
+TOTAL RUN TIME: 0 days 0 hours 0 minutes 17 seconds 62 msec
```
-You can see, that the program was running with 512 parallel MPI-processes.
-In version 5.0.1, only the following modules are parallelized:
+You can see, that the program was running with 16 parallel MPI-processes.
+In version 6.0.0, only the following modules are parallelized:
-* ANOINT
-* CASSCF / NEVPT2
+* AUTOCI
+* CASSCF / NEVPT2 / CASSCFRESP
* CIPSI
* CIS/TDDFT
-* CPSCF
-* EPRNMR
-* GTOINT
-* MDCI (Canonical-, PNO-, DLPNO-Methods)
-* MP2 and RI-MP2 (including Gradient and Hessian)
+* GRAD (general Gradient program)
+* GUESS
+* LEANSCF (memory conserving SCF solver)
+* MCRPA
+* MDCI (Canonical- and DLPNO-Methods)
+* MM
+* MP2 and RI-MP2 (including Gradients)
* MRCI
* PC
+* PLOT
+* PNMR
+* POP
+* PROP
+* PROPINT
+* REL
* ROCIS
-* SCF
* SCFGRAD
-* SCFHESS
-* SOC
-* Numerical Gradients and Frequencies
+* SCFRESP (with SCFHessian)
+* STARTUP
+* VPOT
+* Numerical Gradients, Frequencies, Overtones-and-Combination-Bands
+* VPT2
+* NEB (Nudged Elastic Band
## Example Submission Script
@@ -253,4 +271,5 @@ in order to take advantage of updates, announcements, and the users forum.
A comprehensive [manual][b] is available online for registered users.
[a]: https://orcaforum.kofo.mpg.de/app.php/portal
-[b]: https://orcaforum.kofo.mpg.de/app.php/dlext/?cat=1
+[b]: https://www.faccts.de/docs
+