Re: [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 > 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 
srun -n 16 pw.x -npool 4 < 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

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Re: [Pw_forum] Final iteration often crashes after structure optimization

[Ronald Cohen]

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  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
> srun -n 16 pw.x -npool 4 < 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 
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Re: [Pw_forum] Final iteration often crashes after structure optimization

[nicola varini]

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 
srun -n 16 pw.x -npool 4 < 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

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Re: [Pw_forum] Final iteration often crashes after structure optimization

[Cohen, Ronald]

> version:  PWSCF v.5.2.0
> The errors I get are below and output and input attached. I have
> greatly increased cell_factor to 3.0 and  ecutrho up to 1000, and this
> reduces the number of failures to about 20%, but still seems it
> shouldn't happen. I understand the cell changes a lot during the
> optimization. That is normal because I am doing crystal structure
> searching. It is automatic, so just rerunning by hand is not an
> option. Thank you for any help!
>
> Sincerely,
>
> Ron
>
>
>
> 
>   A final scf calculation at the relaxed structure.
>  The G-vectors are recalculated for the final unit cell
>  Results may differ from those at the preceding step.
>
>  Parallelization info
>  
>  sticks:   dense  smooth PW G-vecs:dense   smooth  PW
>  Min1034 290 8784318124692057
>  Max1035 291 8884320124982060
>  Sum41371161349   337275499458231
>
>
>
 %%
>  Error in routine ggen (337276):
>  too many g-vectors
>
 %%
>
>  stopping ...
>
>
 %%
>  Error in routine ggen (337276):
>  too many g-vectors
>
 %%
>
>  stopping ...
>
>
 %%
>  Error in routine ggen (12):
>  g-vectors missing !
>
 %%
>
>  stopping ...
>
>
 %%
>  Error in routine ggen (337276):
>  too many g-vectors
>
 %%
>
>  stopping ...
>
>
> ---
> Ronald Cohen
> Geophysical Laboratory
> Carnegie Institution
> 5251 Broad Branch Rd., N.W.
> Washington, D.C. 20015
> rco...@carnegiescience.edu
> office: 202-478-8937
> skype: ronaldcohen
> https://twitter.com/recohen3
> https://www.linkedin.com/profile/view?id=163327727
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