Re: [Wien] lapwso_mpi error

2016-11-12 Thread Gavin Abo

If you use the terminal command: echo $SCRATCH

Does it return:

./

Looks like there might still be a problem with how SCRATCH is defined or 
how "./" is resolved by your system.


In the error message, you can see:

/lunarc/nobackup/users/eishfh/WIEN2k/GaAs_ZB/David_project/3Mn001/ALL/test-so/*3Mn/./3Mn.vectordn_1*

The "./" may be the cause of the problem, because I would expect the 
path to be:


/lunarc/nobackup/users/eishfh/WIEN2k/GaAs_ZB/David_project/3Mn001/ALL/test-so/*3Mn/3Mn.vectordn_1

*On 11/12/2016 5:33 PM, Md. Fhokrul Islam wrote:


Hi Prof. Blaha,


   I wasn't aware of the bug but I will check the updates. I have 
repeated calculation


with 16 cores (square processor grid) as you suggested but I still got 
the same error.


As before, job crashes at lapwso. I don't see any missing file as you 
can see from the


list of vector files.


-rw-r--r--. 1 eishfh kalmar 12427583862 Nov 12 10:04 3Mn.vectordn_1

-rw-r--r--. 1 eishfh kalmar   77760 Nov 12 10:26 3Mn.vectorsodn_1

-rw-r--r--. 1 eishfh kalmar   77760 Nov 12 10:26 3Mn.vectorsoup_1

-rw-r--r--. 1 eishfh kalmar 12428559726 Nov 12 04:17 3Mn.vectorup_1


Here are the dayfile and output error files. These are the only error 
messages I got.



case.dayfile:


cycle 1 (Sat Nov 12 01:21:39 CET 2016)  (100/99 to go)


>   lapw0 -p(01:21:39) starting parallel lapw0 at Sat Nov 12 
01:21:39 CET 2016


 .machine0 : 16 processors

14031.329u 15.362s 14:40.87 1594.6% 0+0k 90152+1974560io 175pf+0w

>   lapw1  -up -p   -c  (01:36:20) starting parallel lapw1 at Sat Nov 
12 01:36:20 CET 2016


-> starting parallel LAPW1 jobs at Sat Nov 12 01:36:20 CET 2016

running LAPW1 in parallel mode (using .machines)

1 number_of_parallel_jobs

  au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 
au188 au188 au188 au188 au188(1) 121331.481u 33186.223s 2:41:04.62 
1598.7%   0+0k 0+29485672io 118pf+0w


Summary of lapw1para:

au188 k=0 user=0  wallclock=0

121367.583u 33215.702s 2:41:06.83 1599.1%   0+0k 288+29487024io 
121pf+0w


>   lapw1  -dn -p   -c  (04:17:27) starting parallel lapw1 at Sat Nov 
12 04:17:27 CET 2016


-> starting parallel LAPW1 jobs at Sat Nov 12 04:17:27 CET 2016

running LAPW1 in parallel mode (using .machines.help)

1 number_of_parallel_jobs

  au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 
au188 au188 au188 au188 au188(1) 233187.228u 100041.449s 5:47:30.00 
1598.2%  0+0k 5832+35169304io 116pf+0w


Summary of lapw1para:

au188 k=0 user=0  wallclock=0

233263.580u 100102.639s 5:47:31.69 1598.7%  0+0k 6296+35170640io 
118pf+0w


>   lapwso -up  -p -c   (10:04:59) running LAPWSO in parallel mode

** LAPWSO crashed!

1233.319u 23.612s 21:29.72 97.4%0+0k 13064+7712io 17pf+0w

error: command 
/lunarc/nobackup/users/eishfh/SRC/Wien2k14.2-iomkl/lapwsopara -up -c 
lapwso.def   failed



>   stop error

---

lapwso.error file:

** Error in Parallel LAPWSO

** Error in Parallel LAPWSO


---

output error file:

 LAPW0 END

 LAPW1 END

 LAPW1 END

forrtl: severe (39): error during read, unit 9, file 
/lunarc/nobackup/users/eishfh/WIEN2k/GaAs_ZB/David_project/3Mn001/ALL/test-so/3Mn/./3Mn.vectordn_1


Image PCRoutineLine Source

lapwso_mpi 004634E3  Unknown   Unknown Unknown

lapwso_mpi 0047F3C4  Unknown   Unknown Unknown

lapwso_mpi 0042BA1F  kptin_ 56 kptin.F

lapwso_mpi 00431566  MAIN__523 
lapwso.F


lapwso_mpi 0040B3EE  Unknown   Unknown Unknown

libc.so.6 2BA34EDECB15  Unknown   Unknown Unknown

lapwso_mpi 0040B2E9  Unknown   Unknown Unknown


---


Thanks,
Fhokrul
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Re: [Wien] No convergence during Volume Optimization

2016-11-12 Thread pieper


Look at the curve energy vs. volume and decide yourself wether its worth 
the while to increase the number of iterations (assuming that's the 
reason for the 'jump to the next point').


It also is a good idea to look for reasons why the convergence is slow 
(problem in the struct file? Bad position for some atom? Lattice 
constants very far from equilibrium? ... there are a lot of less trivial 
possibilities)


Concerning your other question wether or not optimization with respect 
to energy or with respect to forces is the same I recommend reading the 
section on structure optimization in the user guide, and perhaps the 
'Optimization Notes' of L. D. Marks that you will find on the Wien2k 
website. I am completely unable to improve on those.


Best luck

Martin Pieper


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 12.11.2016 12:31, schrieb Abderrahmane Reggad:

Dear Wien Users

Sometimes , It happens that during volume optimization , the
calculation doesn't converge to the chosen energy criteria and jumps
to the next point . In this case, should we delete this point and
choose another point or we could accept this calculation.

For example , with energy criteria value of 0.0001 and with some
points (we take 3 points as example)/

-  6 percent point:

ETEST: .00083

- 0 percent point:

ETEST: .00034

- 6 percent point

ETEST: .00013

Best regards

--

Mr:
A.Reggad  

Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret

Algerie


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[Wien] No convergence during Volume Optimization

2016-11-12 Thread Abderrahmane Reggad
Dear Wien Users

Sometimes , It happens that during volume optimization , the calculation
doesn't converge to the chosen energy criteria and jumps to the next point
. In this case, should we delete this point and choose another point or we
could accept this calculation.

For example , with energy criteria value of 0.0001 and with some points (we
take 3 points as example)/

-  6 percent point:

ETEST: .00083

- 0 percent point:

ETEST: .00034

- 6 percent point

ETEST: .00013

Best regards


-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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