hpc:hpc_tubit:module_package:gaussian

Unterschiede

Hier werden die Unterschiede zwischen zwei Versionen angezeigt.

Link zu dieser Vergleichsansicht

Beide Seiten der vorigen Revision Vorhergehende Überarbeitung
Nächste Überarbeitung		 Vorhergehende Überarbeitung
hpc:hpc_tubit:module_package:gaussian [2019/07/25 13:46] – kraushpc: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 =====
 +
 +1) Loading module:    
 +<code>module use /home/units/Fak_II/chemie/modules
 +module add chemistry/gaussian/g16/A03</code>
 +  
 +2) 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>