Generic installation instructions for Parallel R-matrix suite.


Dimension data files : Copy the appropriate file to PARAM 
                       PARAM.X inner region 
                       PARAM.ASY outer region (pstgf suite)
                       PARAM.IC outer region (pstgicf suite)

R-matrix source: pstg1r.f, pstg2r.f, pstg2.5.f, pstgjk, pstg3r.f, stglib.f (inner)
                 pstgb.f, pstgf.f, pstgicf.f (outer)
                 pstgfdamp.f, pstgbf0damp.f, pstgicfdamp.f (outer damped)


1. System requirements:

At least f95 compiler (all) - "f95" is generic, replace with your system's
                              parallel f90/f95 compiler command.

MPI 64-bit library  (all, except stglib.f)

scaLAPACK (1.7) and BLACS libraries (only pstg3r.f)
(There are BLAS version of outer region codes though.)

these should be present on most parallel systems. See your systems 
administrator if they are not found - it may be simply a question
of setting the correct library path.


2. Compile and load each pstg (note only pstg2r/pstgjk requires stglib):

cp PARAM.X PARAM
f95 -64 pstg1r.f -o pstg1r.x
f95 -64 pstg2r.f stglib.f -o pstg2r.x
f95 -64 pstg2.5.f -o pstg2.5.x
f95 -64 pstgjk.f stglib.f -o pstgjk.x
f95 -64 pstg3r.f -o pstg3r.x

-64 enforces 64-bit operation (compiler dependent) recommended
    for large scale calculations.

Note, you will likely need to add library paths to MPI and scaLAPACK as well.


3. Similarly for the outer region codes:

cp PARAM.ASY PARAM
f95 -64 pstgb.f -o pstgb.x
f95 -64 pstgf.f -o pstgf.x
cp PARAM.IC PARAM
f95 -64 pstgicf.f -o pstgicf.x

Similarly for the damped codes (pstgfdamp.f, pstgbf0damp.f, pstgicfdamp.f).

The non-BLAS outer region codes do not require any libraries.


4. Utility codes

The only parallel specific utility code is omgmrgp.f
which merges the distributed OMEGA(U).XXX files produced
by pstgf and pstgicf to form a single OMEGA(U) file.
omgmrgp.f is itself a serial code.

6. Execution (simple):

mpirun n pstg1r.x

where n is the number of processors. (-n at some sites.)
Note, by default, the parallel codes do *not* re-direct UNIT5 input.
This is the opposite behaviour of the serial codes.

N. R. Badnell  19/11/18