[Pw_forum] Final iteration often crashes after structure optimization

[nicola varini]

Hi Ron,
that it would be strange although I'd not exclude it. Can you send me 
your make.sys?
In particular I did
./configure --enable-parallel --enable-openmp --with-sclapack=intel
DFLAGS         =  -D__INTEL -D__DFTI -D__MPI -D__PARA -D__SCALAPACK 
-D__OPENMP $(MANUAL_DFLAGS)
IFLAGS         = -I../include -I${MKLROOT}/include

MPIF90         = mpiifort
CC             = icc
F77            = ifort

Let me know if those settings help.

Nicola


On 20/08/2015 6:12 pm, Ronald Cohen wrote:
> Thank you.  I will compare.  Do you think it is a compiler problem 
> then? Thank you,
>
> Ron
>
> Sent from my iPad
>
> On Aug 20, 2015, at 12:05 PM, nicola varini <nicola.varini at epfl.ch 
> <mailto:nicola.varini at epfl.ch>> wrote:
>
>> Hi Ronald, I did your test with espresso-5.1.2 and I was not able to 
>> reproduce the bug.
>> I did run on 1 nodes, which has 16 cores and ~ 30GB of RAM.
>> I did test with
>> srun -n 16 pw.x < xtal.in <http://xtal.in/>
>> srun -n 16 pw.x -npool 4 < xtal.in <http://xtal.in/>
>> They both work.
>>
>> https://drive.google.com/file/d/0Bw84Psle5YfwNjFYNXR3azhVRVU/view?usp=sharing
>>
>> I hope this help.
>>
>> Nicola
>> -- 
>> Nicola Varini, PhD
>>
>> Scientific IT and Application Support (SCITAS)
>> Theory and simulation of materials (THEOS)
>> CE 0 813 (Bâtiment CE)
>> Station 1
>> CH-1015 Lausanne
>> +41 21 69 31332
>> http://scitas.epfl.ch
>>
>> Nicola Varini


-- 
Nicola Varini, PhD

Scientific IT and Application Support (SCITAS)
Theory and simulation of materials (THEOS)
CE 0 813 (Bâtiment CE)
Station 1
CH-1015 Lausanne
+41 21 69 31332
http://scitas.epfl.ch

Nicola Varini

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150820/f164ca99/attachment.html>