This is a modified version of the ABC Quantum Reactive Scattering Program originally developed by the group of D. E. Manolopoulos [1].
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Limit of 1000 Mb scratch files removed (setrec routine).
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All local arrays are dynamically allocated.
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The 'nmax' parameter moved to ABC's input file (driver routine).
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Some Fortran 77 features promoted to Fortran 90 (comments, continuation line, source code extensions etc).
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Added a new routine named pes() (pes.f90) for user's defined potential energy surfaces (potsub routine).
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Added wrappers to invoke linear algebra operations from the Magma library (hybrid CPU+GPU), if desired.
First compile the external user defined PES into object files *.o (-c flag). Then, ABC is built for many scenarios as follows:
- Intel ifort + Intel MKL (default):
make
Option (1) requires that the env variable MKLROOT is properly defined. Check the
content of $MKLROOT first.
If instead GNU gfortran is intended,
- GNU gfortran + Intel MKL:
make FC=gfortran
Make sure both the PES and ABC are compiled with the same kind of compiler in order to avoid missing libraries during the link.
- Intel ifort + Intel MKL + MAGMA:
make use_magma LINEAR_ALGEBRA=MAGMA
If MAGMA is not installed in standard locations, you can provide the path to its components;
- Intel ifort + Intel MKL + MAGMA:
make use_magma LINEAR_ALGEBRA=MAGMA MAGMAROOT=[path/to/magma-2.5.2] CUDAROOT=[path/to/cuda/10.1]
Wrappers for MAGMA are written in C and are built with GNU gcc. If Intel icc is needed, then
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Intel ifort + Intel icc + Intel MKL + MAGMA:
make use_magma CC=icc LINEAR_ALGEBRA=MAGMA MAGMAROOT=[path/to/magma-2.5.2] CUDAROOT=[path/to/cuda/10.1] -
GNU gfortran + Intel icc + Intel MKL + MAGMA:
make use_magma FC=gfortran CC=icc LINEAR_ALGEBRA=MAGMA MAGMAROOT=[path/to/magma-2.5.2] CUDAROOT=[path/to/cuda/10.1]
[1] D. Skouteris et al., Computer Physics Communications 133 128–135 (2000).