The ABINIT Users Mailing List ( CLOSED )

["Lu Fu-Fa" <g930102@ccit.edu.tw>]

Memory Allocate Problem in GW calculation

 

Dr. Gian-Marco Rignanese and All Abinitioners,

 

I have encounted the memory allocate problem in GW calculation
(V3.4.3). I have installed 1.5G bytes memory in computer, It should
 be work for most heavy cases. But it is not work for following cases.

 

In both cases, the LDA eigenvalues convergered at 30 Hartrees
, i.e. NPW > 1200 at least.

 

-----------------------------------------------
case 1.

 

# chieps calculation
 optdriver2 3
 getkss2   -1
 nband2    80
 npweps2   1211
 npwwfn2   1243
 plasfrq2  32.65 eV

 

# sigma calculation
 optdriver3 4
 getkss3   -2
 geteps3   -1
 nband3    160
 npwmat3   1243
 npwwfn3   1211
 plasfrq3  32.65 eV

 

Failed in sigma calculation:
0: ALLOCATE: xxxx bytes requesrted; not enough memory

 

I am sorry forgot the real value of xxxx, but it may be less than
900M bytes    
-----------------------------------------------------
case 2.

 

# chieps calculation
 optdriver2 3
 getkss2   -1
 nband2    150
 npweps2   941
 npwwfn2   941
 plasfrq2  32.65 eV

 

# sigma calculation
 optdriver3 4
 getkss3   -2
 geteps3   -1
 nband3    300
 npwmat3   941
 npwwfn3   941
 plasfrq3  32.65 eV

 

Failed in sigma calculation:

 

0: ALLOCATE: xxxx bytes requesrted; not enough memory
I am sorry forgot the real value of xxxx, but it may be less than
700M bytes.
----------------------------------------------------
Should I recompiling the binaries in my computer?

 

And I how to restart in the step of sigma calculation ?

 

========================================================
Lu Fu-Fa, Doctoral Student, E-mail: g930102@ccit.edu.tw
Department of Applied Physics
Chung Cheng Institute of Technology (CCIT), Taiwan
========================================================