[Pw_forum] ph.x v3.2 on NEC SX-8

[wlyim at puccini.che.pitt.edu]

Dear Paolo and the QE community,

I downloaded and compiled the latest espresso-3.2.1. I used the 
Make.sxpara file, as provided in espresso-3.1.

In NEC SX-8, the serial version works for your mentioned examples. I run
example06 using parallel verion, but something strange happened.

"mpirun -np 1 ./pw.x -in alas.scf.in" works. However, when using 2 cpus, 
the program crashed, which seemed to be related to the allocation problem 
in "atomic_rho.f90".

================================================================
.
.
     nbndx  =    16  nbnd   =     4  natomwfc =    13  npwx   =     157
     nelec  =   8.00  nkb   =     8  ngl    =      61

     Initial potential from superposition of free atoms
 ****  90 Fatal exception PROG=atomic_rho ELN=116(40038f7f4)
 SIGSEGV: Segmentation violation
                 Called from potinit ELN=202(4002b8b3c)f7f4)

                                                                        
Called from init_h ELN=66(400254b90)
 SIGSEGV: Segmentation violation
                 Called from init_run ELN=49(4002545f8)
                 Called from potinit ELN=202(4002b8b3c)
                 Called from pwscf ELN=94(400000f38)
                                                                     
Called from init_h ELN=66(400254b90)
                 Called from init_run ELN=49(4002545f8)
                 Called from pwscf ELN=94(400000f38)
./pw.x(lang:f90): signal trap(SIGTERM: Software termination)
v00: mpid: MPI process (universe = 0, rank = 1) terminated by exit(1)
==========================================================================

I am not sure if this is a compiler problem, or compiler option problem, 
or something else. Any idea will be welcome.

Thanks!! 

On Tue, 16 Jan 2007, Paolo Giannozzi wrote:

> On Jan 4, 2007, at 14:00 , wlyim at puccini.che.pitt.edu wrote:
> 
> > Unfortunately, ph.x still gave wrong results [...] Is there any
> > benchmark test on NEC machine for the latest version of espresso?
> 
> there are examples (examples 2, 5, 6 notably), that have been
> reported to work with Nec sx-8. Do they work for you?
> 
> P.
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
> 
> 
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-- 
Dr. Wai-Leung Yim
Institut fuer Reine und Angewandte Chemie,
Theoretische Chemie,
Carl von Ossiezky Universtaet Oldenburg,
26129 Oldenburg,
Germany
Email: wlyim at puccini.che.pitt.edu             
Phone:	+49-441-798-3950 (office)              
Fax:	+49-441-798-3964