Unterschiede

Hier werden die Unterschiede zwischen zwei Versionen angezeigt.

--- hpc:hpc_tubit:module_package:orca [2019/10/21 18:12] – kraus
+++ hpc:hpc_tubit:module_package:orca [2019/10/21 18:54] (aktuell) – kraus
@@ Zeile 1: / Zeile 1: @@
+====== ORCA ======
+===== Current installation =====
+  * Versions: 4.2.0 and 4.1.2
+  * Parallelization: process level (OpenMPI)
+====== Credits and Citation ======
+Generic reference for ORCA:
+<code>
+Neese, F. “The ORCA program system” Wiley Interdisciplinary Reviews: Computational Molecular Science, 2012, Vol. 2, Issue 1, Pages 73–78.
+</code>
+For ORCA 4.0 and higher, additionally:
+<code>
+Neese, F. “Software update: the ORCA program system, version 4.0” Wiley Interdisciplinary Reviews: Computational Molecular Science, 2017, Vol. 8, Issue 1, p. e1327.
+</code>
+\\
+**Please also have a look at the following authoritative documents: \\
+///home/units/Fak_II/chemie/orca/4.2.0/orca4.2-eula.pdf and /home/units/Fak_II/chemie/orca/4.2.0/Third_Party_Licenses_ORCA_4.2.pdf//.**
+\\
+Remark: \\
+**Using specific methods included in SOFTWARE may require citing additional articles, as described in the manual. LICENSEE agrees to honor the request to cite additional papers as appropriate.**
+\\
+===== Usage =====
+) Loading module:
+<code>module use /home/units/Fak_II/chemie/modules
+module add chemistry/orca/4.2.0</code>
+) Running:
+    * **In serial mode**: <code> orca [name_of_input_file]</code>
+    * **In parallel mode**: <code> srun --hint=nomultithread -n1 -E orca [name_of_input_file]</code>
+\\
+===== Remarks =====
+  * <fc #ff0000>**In parallel mode, there is a bug in ORCA that defends a user to run more than one job on the same node.**</fc> This problem seems to be unfixable. (No help in ORCA forum available).
+\\
+===== Batch Job Scripts =====
+  * For parallel runs: [[https://it.chem.tu-berlin.de/wiki/doku.php?id=hpc:hpc_tubit:slurm_usage:packages_jobscript:orca|Batch jobs with ORCA]]
+\\
+<WRAP rightalign>
+date of revision: 10-21-2019 © kraus
+</WRAP>