The ABINIT Users Mailing List ( CLOSED )

[Liam Damewood <ldamewood@gmail.com>]

Hi 

I am doing a GW calculation on a Zincblende material and I get the following error performing the numerical integration method of S. Lebegue (a.k.a. step 2 in the GW2 tutorial)

.....

 62500)     0.00000000E+00  5.00000000E-01  0.00000000E+00
           8        6000

findnq: ERROR -
 out of memory in qall
 requiring         0.05 Mb.

 leave_new : decision taken to exit ...


My log file claims that the largest array it will need is "Biggest array : cg(disk), with   1259.5547 MBytes." and the machine I ran this on has 12 Gb of ram per node. Is this reasonable that I'm just running out of memory? The system I'm using doesn't report memory statistics (as far as I've seen) so I'm not entirely sure how to check for this. I don't believe that I'm running out of memory because I ran this same program on nodes with less memory and on different clusters and they all report the EXACT same error. This is in abinit v5.6.5 and v5.6.2

My input file:

acell     3*10.688621629
rprim     0.0  0.5  0.5
          0.5  0.0  0.5
          0.5  0.5  0.0
ntypat    2
znucl     24 33
natom     2
typat     1 2
xred      0.00 0.00 0.00

          0.25 0.25 0.25
nsppol    2
spinat    0.00 0.00 6.00
          0.00 0.00 -3.00
nband     32
ecut      15.0
pawecutdg 30.0
nstep     40
occopt    3
tsmear    0.003
kptopt    1
ngkpt     25  25  25

nshiftk   4
shiftk    0.5 0.5 0.5
          0.5 0.0 0.0
          0.0 0.5 0.0
          0.0 0.0 0.5
istwfk    1469*1
optdriver 3
gwcalctyp 2
ecuteps   4.0
ecutwfn   4.0
iscf 7
nfreqim   4

nfreqre   10
freqremax 1.
prtvol    5
enunit    1

my build file for v5.6.5:

MPI_HOME=${MPICH_GM_HOME}
enable_debug="no"
prefix="${HOME}/opt"
CC="${MPI_HOME}/bin/mpicc"

CXX="${MPI_HOME}/bin/mpicxx"
FC="${MPI_HOME}/bin/mpif90"
with_fc_ld_optlibs=""
enable_mpi="yes"
with_mpi_prefix="${MPI_HOME}"
enable_fftw="yes"

enable_scalapack="yes"
with_scalapack_libs="-L${SCALAPACK_HOME} -lscalapack-${BLACS_BUILD} -L${BLACS_HOME}/LIB -lblacsF77init_MPI-${BLACS_BUILD}-0 -lblacs_MPI-${BLACS_BUILD}-0 -lblacsF77init_MPI-${BLACS_BUILD}-0 -L${MKL_HOME}/lib/64 -lmkl_ipf -lguide"

Thank you for your time.
--Liam Damewood