Unterschiede

Hier werden die Unterschiede zwischen zwei Versionen angezeigt.

--- hpc:hpc_tubit:module_package:gaussian [2019/01/18 12:50] – angelegt kraus
+++ hpc:hpc_tubit:module_package:gaussian [2019/07/25 15:15] (aktuell) – kraus
@@ Zeile 1: / Zeile 1: @@
+====== Gaussian 16 ======
+===== Current installation =====
+  * Version: 16
+  * Revision: A03
+  * Parallelization: shared memory intranode (OpenMP) and process level internode (Linda, only for experts)
+====== Credits and Citation ======
+<code>
+Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
+</code>
+===== Usage =====
+) Loading module:
+<code>module use /home/units/Fak_II/chemie/modules
+module add chemistry/gaussian/g16/A03</code>
+) Running:
+    * **In serial mode**: <code> g16 < [name_of_input_file] > [name_of_output_file]</code>
+    * **In parallel SMP mode**: <code> g16smp -l [name_of_input_file]</code>
+    * **In parallel Linda mode**: <code> g16linda -l [name_of_input_file]</code>
+\\
+===== Batch Job Scripts =====
+  * For SMP parallel execution: [[https://it.chem.tu-berlin.de/wiki/doku.php?id=hpc:hpc_tubit:slurm_usage:packages_jobscript:gaussian:intranode|SMP batch jobs with Gaussian]]
+  * For Linda parallel execution: [[https://it.chem.tu-berlin.de/wiki/doku.php?id=hpc:hpc_tubit:slurm_usage:packages_jobscript:gaussian:linda|Linda batch jobs with Gaussian]]
+\\
+<WRAP rightalign>
+date of revision: 07-25-2019 © kraus
+</WRAP>