hpc:hpc_tubit:module_package:quantenchemie_group:respect

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hpc:hpc_tubit:module_package:quantenchemie_group:respect [2019/07/09 18:08] – kraushpc:hpc_tubit:module_package:quantenchemie_group:respect [2019/07/25 15:15] (aktuell) – kraus
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 +====== ReSpect ======
  
 +===== Current installation =====
 +
 +  * Versions: 5.1.0 beta
 +  * Parallelization: OpenMP threads
 +
 +
 +===== Credits and Citation =====
 +
 +<code>
 +ReSpect 5.1.0 (2019), relativistic spectroscopy DFT program. Authors M. Repisky, S. Komorovsky, V. G. Malkin, O. L. Malkina, M. Kaupp, K. Ruud, with contributions from R. Bast, R. Di Remigio, U. Ekstrom, M. Kadek, S. Knecht, L. Konecny, E. Malkin, I. Malkin Ondik. (see http://www.respectprogram.org)
 +</code> 
 +
 +
 +===== Usage =====
 +
 +Loading module: 
 +<code>module use /home/units/Fak_II/chemie/modules/quantenchemie
 +module add respect/5.1.0b </code> 
 +
 +
 +Running: 
 +
 +  * **In serial mode**: <code>respect --scratch=/path/to/scratch --<scf|tdscf|nsr|cs|gt|...> --inp [name_of_input_file] </code> (rem.: name of input file without .inp extension)
 +  * **In parallel mode**: <code>respect --scratch=/path/to/scratch -nt <no_threads> --<scf|tdscf|nsr|cs|gt|...> --inp [name_of_input_file] </code> (rem.: name of input file without .inp extension)
 +  * **List of available program options**: 
 +<file>
 +./respect -h
 +usage: respect --inp=input_file(.inp) [-h] [--inp [file]] [--guess [file]]
 +                                      [--restart] [--start-data [file]]
 +                                      [--scratch [dir]] [--put [file]]
 +                                      [--valgrind] [--recover-job [dir]]
 +                                      [--np [integer]] [--nt [integer]]
 +                                      [--ppn [integer]] [--scf] [--tdscf]
 +                                      [--nsr] [--sscc] [--cs] [--visual]
 +                                      [--gt] [--hfcc] [--mossbauer]
 +
 +optional arguments:
 +  -h, --help           show this help message and exit
 +  --inp [file]         Name of the input file (without ".inp"). (default:
 +                       None)
 +  --guess [file]       Define the file used as guess. (default: None)
 +  --restart            Restart the calculation from its previous run.
 +                       (default: False)
 +  --start-data [file]  Specify the file of the previous calculation step.
 +                       (default: None)
 +  --scratch [dir]      Path to the scratch directory. (default: None)
 +  --put [file]         Copy files from the working directory to scratch
 +                       directory. (default: None)
 +  --valgrind           Run with valgrind. (default: False)
 +  --recover-job [dir]  Path to the scratch directory to be recovered.
 +                       (default: None)
 +  --np [integer]       Number of processes used in parallel MPI calculations.
 +                       (default: None)
 +  --nt [integer]       Number of threads used in parallel OMP calculations.
 +                       (default: None)
 +  --ppn [integer]      Number of processes per node used in parallel MPI
 +                       calculations. (default: None)
 +  --scf                Run the scf part of the calculation. (default: False)
 +  --tdscf              Run the tdscf part of the calculation. (default: False)
 +  --nsr                Run the nsr part of the calculation. (default: False)
 +  --sscc               Run the sscc part of the calculation. (default: False)
 +  --cs                 Run the cs part of the calculation. (default: False)
 +  --visual             Run the visual part of the calculation. (default:
 +                       False)
 +  --gt                 Run the gt part of the calculation. (default: False)
 +  --hfcc               Run the hfcc part of the calculation. (default: False)
 +  --mossbauer          Run the mossbauer part of the calculation. (default:
 +                       False)
 +
 +
 + ERROR in respect script arguments. Check arguments of respect,
 +       or testrs.py script, and arguments in the ~/.respectrc file.
 +</file>
 +
 +
 +\\
 +<WRAP rightalign>
 +date of revision: 07-25-2019 © kraus
 +</WRAP>