[Pw_forum] Installation issues in an Itanium system

[Jose C. Conesa]

Dear colleagues,

I wish to compile pwscf in a new Itanium2 biprocessor machine (with 
Intel board) running RedHat linux and having already installed the Intel
fortran compiler efc (which is the new one, i.e. newer than ifc). Issues
found, on which I would welcome advice (I am sending this message a 
second time, as I suspect that the first time it did not reach the 
pw_forum list):

--Related to identification of the machine:

a) ./configure gives a warning: the architecture, reported to be
'ia64-unknown-linux-gnu', is unsupported. I presume that the configure
script has to be improved to recognise this architecture. Can someone
advise on what needs to be done?.

b) Another aspect of this is that the f90 compiler is not found (and then
the configure script stops); this is because ifc, but not efc, is known
to the script as intel compiler. I can overcome this with flags F90="efc"
F77="efc", but still there is a warning on "unsupported C/Fortran
compilers combination". The solution to a) should probably have to 
cope also with this.

c) A third aspect: although I have (through the Intel fortran compiler)
the mkl libraries (and consequently the /opt/intel/mkl61/lib/32 and
/opt/intel/mkl61/lib/64 directories), configure does not detect them. I
imagine that the solution to a) will have to solve also this. My concern
here is: will I need then to do something to ensure that the 64-bit
version, not the 32-bit one, is used?

--Problem in compilation:

d) If I decide to proceed anyway and, after using the said flags for
configure (which allows it at least to complete with warnings but not
errors), I type
          make pw
     then the system complains that some *.F90 file is not found (it
tries to preprocess it), and stops. I'm confused here, since far as I
could see it seems that the whole pwscf tar file contains no *.F90 file,
only *.f90 files. Why then does the system ask for F90 files? What 
should I do?


--Some questions related to parallelism:

e) The result of ./configure says as well:
        WARNING: parallel environment not detected
        this program will run in single-processor mode
    Indeed I have no MPI installed (yet). But I'm told that even without
mpi or pvm installed one may run in biprocessor mode using OpenMP. 
Can someone advice how is this to be done?

f) If I were to install MPI (probably MPICH), would it be
possible/adequate to keep using OpenMP in the compilation?

g) In either of both cases (MPI or only OpenPM): if I decide to use the
fftw and/or atlas libraries, should I ensure that they are compiled with
the same parallelization characteristics as the main pwscf software in
order to make the result viable or at least optimally effcient?

I will welcome advice to duly address these issues. I would need to 
know which configuration files must be changed, and where.

Best regards,

José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie, 2
Campus de Cantoblanco
28049 Madrid, Spain
Phone Nr. 34-915854766
Fax Nr. 34-915854760
Jose C. Conesa
Instituto de Catalisis y Petroleoquimica, CSIC
Campus de Cantoblanco
28049 Madrid  -  Spain
Phone Nr. 34-91-5854766
Fax Nr. 34-91-5854760