hpc:hpc_tubit:module_package:quantenchemie_group:cfour

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hpc:hpc_tubit:module_package:quantenchemie_group:cfour [2019/08/26 19:52] – kraushpc:hpc_tubit:module_package:quantenchemie_group:cfour [2019/12/07 16:56] (aktuell) – kraus
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 +====== 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 =====
 +
 +1) Loading module:    
 +<code>module use /home/units/Fak_II/chemie/modules
 +module add quantenchemie/cfour/1.2</code>
 +  
 +2) 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>