[Octopus-users] one more on SP4...

[Giacomo Mulas]

	I am still painfully trying the new octopus to run on an SP4.
After succeeding in compiling it, I faced immediate segfaults upon
startup. It turned out that the xlc compiler did not like malloc() to be
called in string_f.c without being prototyped first (the appropriate
header files were not included). This is something almost any compiler
will forgive... except xlc. So, please add the line

#include <stdlib.h>

at the beginning of liboct/string_f.c.

After this change, octopus does start and begin parsing its input file.
However, there must be still something which gets broken, since it dies
when trying to initialise the (included) pseudopotentials. In particular,
it dies even when trying to run the included sample inp. It says:

Info: Reading pseudopotential from file:
      '/u/inaca031/Octopus-1.3/share/octopus/PP/TM2/Na.ascii'
1525-071 The initial left parenthesis in the format specification is
missing.  The program will recover by assuming an initial left
parenthesis.
1525-079  is an incorrect edit descriptor in a format specification.  The
program will recover by ignoring the  descriptor.
1525-072 One or more right parentheses in a format specification are
missing.  The program will recover by assuming the missing right
parentheses.
1525-157 There is no data edit descriptor found in a format specification
during reversion of format control.  The program will recover by ignoring
the current and subsequent data items in the input/output item list.

**********************************************************************
*** Fatal Error (description follows)
*--------------------------------------------------------------------
* Error reading pseudopotential file.
*--------------------------------------------------------------------

When I tried running it on an inp file which worked fine with octopus 1.1,
for benzene, it was able to read the pseudopotential for H, then it choked
on the one for C:

Info: Reading pseudopotential from file:
      '/u/inaca031/Octopus-1.3/share/octopus/PP/TM2/H.ascii'
      Calculating atomic pseudo-eigenfunctions for specie H ....
      Done.
Info: l =  0 component used as local potential
Info: Reading pseudopotential from file:
      '/u/inaca031/Octopus-1.3/share/octopus/PP/TM2/C.ascii'
1525-071 The initial left parenthesis in the format specification is
missing.  The program will recover by assuming an initial left
parenthesis.
1525-079  is an incorrect edit descriptor in a format specification.  The
program will recover by ignoring the  descriptor.
1525-072 One or more right parentheses in a format specification are
missing.  The program will recover by assuming the missing right
parentheses.
1525-157 There is no data edit descriptor found in a format specification
during reversion of format control.  The program will recover by ignoring
the current and subsequent data items in the input/output item list.

**********************************************************************
*** Fatal Error (description follows)
*--------------------------------------------------------------------
* Error reading pseudopotential file.
*--------------------------------------------------------------------

I am trying to debug this but it is rather painful with a command line
debugger (such as the one I can use on the SP4).

May I ask: did the authors get octopus1.3 to run on an SP4 or am I the
first one to try?

Thanks, bye
Giacomo

-- 
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Giacomo Mulas <gmulas@ca.astro.it>
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