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A `Quick and Dirty'
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DOK
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Installation of TURBOMOLE
Contents
Index
How to Run T
URBOMOLE
Subsections
A `Quick and Dirty' Tutorial
Single Point Calculations: Running T
URBOMOLE
Modules
Energy and Gradient Calculations
Calculation of Molecular Properties
Modules and Data Flow
Parallel Runs
Running Parallel Jobs -- MPI case
Setting up the parallel MPI environment
Starting parallel jobs
Running calculations on different nodes
Testing the parallel binaries
Linear Algebra Settings
Sample simple PBS start script
Running Parallel Jobs -- SMP case
Setting up the parallel SMP environment
OpenMP parallelization of
dscf
and
ricc2
Multi-thread parallelization of
aoforce
,
escf
and
egrad
Global Arrays parallelization of
ridft
and
rdgrad
TURBOMOLE 15900
