[CPMD-list] Coredump on SP4

[Balasubramanian Sundaram]

Dear Alessandro,
       Thanks for your reply.

Alessandro: The following is the input file.

============
&CPMD
   OPTIMIZE WAVEFUNCTION
   MAXSTEP
     50
   ODIIS
     15
   TIMESTEP
     15.0
   MAXCPUTIME
    3600
   SPLINE POINTS
    1000
&END

&SYSTEM
   SYMMETRY
     1
   CELL
     20.5224280754 1.0 1.0 0.0 0.0 0.0
   CUTOFF
     10
   DUAL
      3
   TESR
     2 2 2
   SCALED
&END

&ATOMS
*SI_SGS   KLEINMAN-BYLANDER  RAGGIO=1.0
   LMAX=P LOC=P
       63
------>>>Coordinates skipped
&DFT
   FUNCTIONAL LDA
&END
=============================

It appears that the CELL information is consistent with what you have written 
(20.52 1.0 1.0 0.0 0. 0.).

Regards,
Bala


Axel Kohlmeyer wrote:
> On Fri, 12 Aug 2005, Balasubramanian Sundaram wrote:
> 
> BS> Hello List Members,
> BS> 
> 
> 
> dear bala,
> 
> BS> We are facing a difficulty in running cpmd on an IBM SP4. Here are
> BS> the details:
> 
> you could try the corresponding PWR5 config and then just
> replace pwr5 with pwr4, but also you should probably
> compile the files control.o memory.o and freem.o without 
> optimization and openmp support (-O0 -qsmp-noopt).
> 
> regards,
> 	axel.
> 
> BS> homepage, it coredumps. The same example runs fine on an executable
> BS> compiled with 3.9.1 version, with a similar Makefile.
> 
> was that executable compiled on the same machine?
> with the same compilers? recently?
> 
> also it might be helpful, if you could create a stack trace 
> of the core dump, so we now in what subroutine it dies.
> 
> BS> Pls. find attached the output of the cpmd-3.9.2 run.
> BS> 
> BS> We appreciate any help in this regard,
> BS> 
> BS> Many Thanks!
> BS> Bala
> BS> 
>