Re: [Wien] Error in lapw2 running DOS calculation in parallel mode.

2013-10-31 Thread Peter Blaha

Hard to say. Do you have the required energy files ???

ls -als *.energy*

lapw2 uses  .processes file  and not  .machines file, thus in
runs with a queuing system this may lead to problems.

I suggest a new job with

x lapw1 -p
x lapw2 -qtl -p


Am 30.10.2013 12:51, schrieb Yedu Kondalu:

Dear Prof. Peter Blaha,

 I want to do a DOS calculation for a compound, First I ran SCF calculation 
using 4 x 8 (= 32 processors) in my HPC and then I tried to calculate DOS with 
same
configuration 4 x 8 = 32 processors  with a command x lapw2 -qtl -p in the 
script file. But the job terminates with an error in Lapw2.error file.

The error is the following

*Error in LAPW2
*
* 'LAPW2' - can't open unit: 30 **
  'LAPW2' -   filename: case.energy_5
*
Please suggest me how to rectify above error ?

Thanks in advance

Regards
Yedukondalu


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--
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
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[Wien] Error in lapw2 running DOS calculation in parallel mode.

2013-10-31 Thread Yedu Kondalu
Dear Prof. Peter Blaha,

  Thank you very much for your suggestion and the problem is resolved.

Thanking you sir,

Regards
Yedukondalu
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[Wien] Error in lapw2 running DOS calculation in parallel mode.

2013-10-30 Thread Yedu Kondalu
Dear Prof. Peter Blaha,

I want to do a DOS calculation for a compound, First I ran SCF
calculation using 4 x 8 (= 32 processors) in my HPC and then I tried to
calculate DOS with same configuration 4 x 8 = 32 processors  with a command
x lapw2 -qtl -p in the script file. But the job terminates with an error in
Lapw2.error file.

The error is the following

*Error in LAPW2
*
* 'LAPW2' - can't open unit: 30**

 'LAPW2' -   filename: case.energy_5
*
Please suggest me how to rectify above error ?

Thanks in advance

Regards
Yedukondalu
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[Wien] Error in lapw2 running DOS calculation in parallel mode reg.

2013-10-26 Thread Yedu Kondalu
Dear experts and users,

I am running a DOS calculation after SCF using 4 x 8 (= 32 processors)
in my HPC. While running  the job with same 4 x 8 = 32 processors  with a
command x lapw2 -qtl -p in the script file. It ends with an error in Lapw2.

The error is the following

Error in LAPW2
 'LAPW2' - can't open unit:
30
 'LAPW2' -filename: KP.energy_5

Please suggest me how to rectify above error ?

Thanks in advance

Regards
Yedukondalu
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