The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Wenqing ZHANG

Wenqing ZHANG wrote:
> Dear Prof. X Gonze,
>
> This is Wenqing Zhang. Nice to talk with you in APS
> meeting of this year.
>
> I am trying to use ABINIT to do something. I
> remembered that the code is OK on sun machine (I did
> that before). But, after I compiled the whole code
> (make allseq -- successful) on a HP (PA8600) machine
> (f90) and began test (make test1), I always got the
> following problem: znucl doesn't get its value from
> test1.in. See the following log file for the error.

On our old HP 8500 machine, in Louvain-la-Neuve, we also
have the same behaviour. But it is even more
serious than what you describe. Please, look at the following
piece of code :

in invars0.f (version 4.0.4 or v4.1.2), the lines

------------------
mxntype =maxval(dtsets(1:ndtset_alloc)%ntype)

!DEBUG
 write(6,*)' ndtset_alloc=',ndtset_alloc
 write(6,*)' dtsets(1:ndtset_alloc)%ntype=',dtsets(1:ndtset_alloc)%ntype
 write(6,*)' before reading npsp , mxntype=',mxntype
!ENDDEBUG
------------------

give

--------------
  ndtset_alloc= 1
  dtsets(1:ndtset_alloc)%ntype= 1
  before reading npsp , mxntype= 0
--------------

So, maxval does not work : mxntype should be equal to 1 .
It seem that the compiler is not able to treat correctly
some commands related with structured datatypes.

On an even older HP 8000 machine, with another compiler
and OS, there is no problem. And I know some ABINIT
users are using an HP 9000 without any problem.
On the other hand, we also had NO problem with the version 3.3,
before structured datatypes were introduced ! You might
download the version 3.3.6 from the Web site and use it.

I transmit this response to the forum mailing list.
Some other ABINIT users might have advice for you (especially
those using recent HP machines : what is their compiler version ?)

Sincerely,
Xavier