The ABINIT Users Mailing List ( CLOSED )

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

All Abinitioners,
 
I have reinstalled the Linux system with Redhat 8.0, and create the swap
space up to 2GB, and has 1.5GB memory in machine. But I still encounted
the memory allocate problem in GW calculation.

 

The output file size as follows:

 

o_DS1_KSS      249919 KB
o_DS2_EM1      366647 KB
------------------------
Total          616566 KB

 

so I do restart in the step of sigma calculation(V3.4.3). and monitering
what happen with ps -aurx command.

 

 CPU    %MEM      VSZ      RSS
34.9      9.1        410864    141248

 

then process stop, here is message:

 

Deallocate error 492: Array is not allocated
End of diagnostics

 

I cut some content of log file, may be would help to check:

 

start
---------------------------------------------------------------------------
 For input ecut=  3.000000E+01 best grid ngfft=      30      30      30
       max ecut=  3.050505E+01
 getng: value of mgfft=      30 and nfft=       27000
 getng: values of ngfft(4),ngfft(5),ngfft(6)      31      31      30
 getmpw: optimal value of mpw=     622

 

 iofn2 : deduce lmnmax  =  16, lnmax  =   4,
                lmnmaxso=  16, lnmaxso=   4.
 memory : analysis of memory needs
================================================================================
 Values of the parameters that define the memory need for DATASET  1.
   intxc =         1  ionmov =         0    iscf =         5     ixc =         1
  lmnmax =         4   lnmax =         4   mband =       160  mffmem =         1
   mgfft =        30   mkmem =         1 mpssoang=         4     mpw =       622
  mqgrid =      1201   natom =         2    nfft =     27000    nkpt =         1
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =         1
    nsym =        24  n1xccc =         0   ntype =         2  occopt =         1
================================================================================
 This job should need less than                       8.467 Mbytes of memory.
 Rough estimation (10% accuracy) of disk space for files :
 WF disk file :      1.521 Mbytes ; DEN or POT disk file :      0.208 Mbytes.
================================================================================

 

 Biggest array : f_fftgr(disk), with      2.0619 MBytes.
 memana : allocated an array of      2.062 Mbytes, for testing purposes.
 memana : allocated       8.467 Mbytes, for testing purposes.
...

 

     nband       160
    ndtset         1
     ngfft        30      30      30
     ngwpt         3
      nkpt         1
    npwmat      1243
    npwwfn      1211

 

...

 

 First record :
 codvsn,headform,fform = 3.4.3    34  502
...
 Second record :
 bantot,intxc,ixc,natom  =    80     1     1     2
 ngfft(1:3),nkpt         =    30    30    30     8
...
  Third record :
 nband =  10  10  10  10  10  10  10  10
 npwarr= 1243 1227 1224 1243 1225 1211 1234 1216
...
  number of bands         1211
 number of plane waves         1639
 number of shells          112
...

 

 TESTPARTICLE RPA                                                              
 dimension of epsilon^-1 matrix         1211
 number of planewaves used              1243
 number of bands used                     80
 number of q-points                        8
 number of omega     
...                     2
 mesh size selected:  30 x 30 x 30
 total size of FFT array, nr =        27000
...
 G-table set up
 
 timing point number   20
-cpu time  =       9.31 seconds
-real time =      16.54 seconds

 

 FFT wavefunctions to real space
---------------------------------------
stop here.

 

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