Re: [Wien] Error coming from .timeso_X

2016-07-01 Thread Maciej Polak

  


 Thank you for your answer and suggestions. 
 
 I tried the same calculation with a ridiculous amount of memory (200GB, while 
non so calculations finish easily on 10 GB), and a recompiled lapwso. Nothing 
changed unfortunately...
I'm lost now, and have no idea how to approach the problem, so I appreciate any 
further help.

Best regards

Maciej Polak


On 06/30/2016 10:10 AM, Lyudmila Dobysheva wrote:
 
 
> 29.06.2016 22:07, Maciej Polak wrote: 
>  
> > I'm curious though, how does it get there? 
> >  
>  
>  I am not a specialist in commands of shell, but there are several 
>  commands writing their output to .timeso in lapwsopara, for example: 
>  (cd $PWD;$t $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]) 
> >>.timeso_$loop & 
>  
>  case.inso looks o'k for me. 
>  
>  
> > case.struct: 
> >  
> > > ATOM -54: X=0.75880142 Y=0.74505482 Z=0.74909811 
> > >  1 NUMBER OF SYMMETRY OPERATIONS 
> > >  
> >  
>  
>  Many atoms, without any symmetry operation, the lattice is with angles of 60 
> 60 60... Maybe this is a reason - not enough memory in computer? too large 
> arrays? 
>  I'd check this by two ways: decreasing number of atoms, or increasing size 
> of memory (maybe, recompile lapwso). As far as I remember, lapwso requires 
> more memory, twice at least, cpmpared to usual lapw1 lapw2. 
>  
>  
> >  
> > > 29.06.2016 12:11, Maciej Polak wrote: 
> > >  
> > > > I have trouble with running run_lapw with the "so" switch in parallel. 
> > > >  I narrowed down the origin of this error to be located in .timeso_X 
> > > >  files (.timeso_1). 
> > > >  
> > > > > info in pzheevx16 5 2 1 
> > > > >  { 1, 0}: On entry to 
> > > > >  PZUNMTR parameter number 5 had an illegal value 
> > > > >  info in pzheevx16: 5 
> > > > >  { 1, 1}: On entry to 
> > > > >  PZSTEIN parameter number 4 had an illegal value 
> > > > >  
> > > >  
> > >  
> >  
>  
>  Best wishes 
>  Lyudmila Dobysheva 
>  -- 
>  Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 
>  426001 Izhevsk, ul.Kirova 132 
>  RUSSIA 
>  -- 
>  Tel.:7(3412) 432045(office), 722529(Fax) 
>  E-mail: l...@ftiudm.ru(javascript:main.compose(), 
> lyuk...@mail.ru(javascript:main.compose() (office) 
>  lyuk...@gmail.com(javascript:main.compose() (home) 
>  Skype: lyuka17 (home), lyuka18 (office) 
>  http://ftiudm.ru/content/view/25/103/lang,english/ 
>  -- 
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Re: [Wien] Error coming from .timeso_X

2016-06-30 Thread Lyudmila Dobysheva

29.06.2016 22:07, Maciej Polak wrote:

I'm curious though, how does it get there?


I am not a specialist in commands of shell, but there are several
commands writing their output to .timeso in lapwsopara, for example:
(cd $PWD;$t $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]) 
>>.timeso_$loop &


case.inso looks o'k for me.


case.struct:

ATOM -54: X=0.75880142 Y=0.74505482 Z=0.74909811
   1  NUMBER OF SYMMETRY OPERATIONS


Many atoms, without any symmetry operation, the lattice is with angles 
of 60 60 60... Maybe this is a reason - not enough memory in computer? 
too large arrays?
I'd check this by two ways: decreasing number of atoms, or increasing 
size of memory (maybe, recompile lapwso). As far as I remember, lapwso 
requires more memory, twice at least, cpmpared to usual lapw1 lapw2.



29.06.2016 12:11, Maciej Polak wrote:

I have trouble with running run_lapw with the "so" switch in parallel.
I narrowed down the origin of this error to be located in .timeso_X
files (.timeso_1).

info in pzheevx16   5 2   1
{1,0}:  On entry to
PZUNMTR parameter number5 had an illegal value
 info in pzheevx16:   5
{1,1}:  On entry to
PZSTEIN parameter number4 had an illegal value


Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
lyuk...@gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://ftiudm.ru/content/view/25/103/lang,english/
--
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Re: [Wien] Error coming from .timeso_X

2016-06-29 Thread Maciej Polak

Dear Lyudmila,

Thank you for the reply. I agree that this looks like LAPACK related 
stuff. I'm curious though, how does it get there?


My case.inso and case.struct are fine I hope (case.struct is an effect 
of geometry optimization, and it looks fine in xcrysden and the forces 
are small). See below (i shortened the struct file because its long).


case.inso:


WFFIL
4  0  0 llmax,ipr,kpot
-10  1.5Emin, Emax
0 0 1   h,k,l (direction of magnetization)
 0   number of atoms with RLO
0 0  number of atoms without SO, atomnumbers


case.struct:


blebleble
P   541 P1
RELA
 24.147697 24.147697 24.147697 60.00 60.00 60.00
ATOM  -1: X=0.99381727 Y=0.99276996 Z=0.01302325
  MULT= 1  ISPLIT= 8
Ge1NPT=  781  R0=0.5000 RMT= 2.24Z: 32.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000

... several dozens of other atoms ..

ATOM -54: X=0.75880142 Y=0.74505482 Z=0.74909811
  MULT= 1  ISPLIT= 8
Ge54   NPT=  781  R0=0.5000 RMT= 2.24Z: 32.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   1  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   1


Thank you!

Best regards

Maciej Polak






On 06/29/2016 01:28 PM, Lyudmila Dobysheva wrote:

29.06.2016 12:11, Maciej Polak wrote:

I have trouble with running run_lapw with the "so" switch in parallel.
I narrowed down the origin of this error to be located in .timeso_X
files (.timeso_1).

info in pzheevx16   5 2   1
{1,0}:  On entry to
PZUNMTR parameter number5 had an illegal value
 info in pzheevx16:   5
{1,1}:  On entry to
PZSTEIN parameter number4 had an illegal value


The diagnostics reminds me of those of LAPACK procedures.

While our experts think, send additional information: case.inso file, 
and possibly the struct file.


Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
lyuk...@gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://ftiudm.ru/content/view/25/103/lang,english/
--
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Re: [Wien] Error coming from .timeso_X

2016-06-29 Thread Lyudmila Dobysheva

29.06.2016 12:11, Maciej Polak wrote:

I have trouble with running run_lapw with the "so" switch in parallel.
I narrowed down the origin of this error to be located in .timeso_X
files (.timeso_1).

info in pzheevx16   5 2   1
{1,0}:  On entry to
PZUNMTR parameter number5 had an illegal value
 info in pzheevx16:   5
{1,1}:  On entry to
PZSTEIN parameter number4 had an illegal value


The diagnostics reminds me of those of LAPACK procedures.

While our experts think, send additional information: case.inso file, 
and possibly the struct file.


Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
lyuk...@gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://ftiudm.ru/content/view/25/103/lang,english/
--
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