Unterschiede

Hier werden die Unterschiede zwischen zwei Versionen angezeigt.

--- hpc:hpc_tubit:module_package:quantenchemie_group:cfour [2019/08/26 20:22] – kraus
+++ hpc:hpc_tubit:module_package:quantenchemie_group:cfour [2019/12/07 16:56] (aktuell) – kraus
@@ Zeile 1: / Zeile 1: @@
+====== CFOUR ======
+===== Current installation =====
+  * Version: 1
+  * Revision: 2
+  * Parallelization: process level for intra- and internode jobs
+====== Credits and Citation ======
+<code>
+CFOUR, Coupled-Cluster techniques for Computational Chemistry,
+a quantum-chemical program package by
+J.F. Stanton, J. Gauss, L. Cheng, M.E. Harding, D.A. Matthews, P.G. Szalay
+with contributions from
+A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, Y.J. Bomble,
+O. Christiansen, F. Engel, R. Faber, M. Heckert, O. Heun, M. Hilgenberg,
+C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, T. Kirsch, K. Klein,
+W.J. Lauderdale, F. Lipparini, T. Metzroth, L.A. Mück, D.P. O'Neill,
+D.R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach,
+C. Simmons, S. Stopkowicz, A. Tajti, J. Vázquez, F. Wang, J.D. Watts
+and the integral packages
+MOLECULE (J. Almlöf and P.R. Taylor),
+PROPS (P.R. Taylor),
+ABACUS (T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, and J. Olsen),
+and ECP routines by A. V. Mitin and C. van Wüllen.
+For the current version, see http://www.cfour.de.
+</code>
+and
+<code>
+Parallel version of CFOUR
+M.E. Harding, T. Metzroth, J. Gauss, and A.A. Auer, J. Chem. Theor. Comp. 4, 64 (2008)
+</code>
+===== Usage =====
+) Loading module:
+<code>module use /home/units/Fak_II/chemie/modules
+module add quantenchemie/cfour/1.2</code>
+) Running:
+    * **Input preparation**:
+      - Change to working directory, type <code>ln -s $CFOUR_ROOT/basis/GENBAS</code>
+      - Rename the input file to ZMAT
+      - Beware: **Strictly avoid underscores within path names (CFOUR does not handle them correctly and crashes)!**
+    * **Execute in serial mode**: <code>env cfour_mpirun_opts="-n 1" srun --hint=nomultithread -n1 -E xcfour</code>
+    * **Execute in parallel mode**: <code> srun --hint=nomultithread -n1 -E</code> (OpenMPI extracts all necessary run-time parameters from SLURM)
+    * **Execute in parallel mode without SLURM (only local test jobs)**: <code>export cfour_mpirun_opts="-n <no_procs>" && xcfour</code>
+\\
+===== Batch Job Scripts =====
+  * Please refer to: [[https://it.chem.tu-berlin.de/wiki/doku.php?id=hpc:hpc_tubit:slurm_usage:packages_jobscript:cfour|Batch jobs with CFOUR]]
+\\
+<WRAP rightalign>
+date of revision: 12-07-2019 © kraus
+</WRAP>