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Parallel GW Problem


Chronological Thread 
  • From: Maurice de Koning <dekoning@ifi.unicamp.br>
  • To: forum@abinit.org
  • Subject: Parallel GW Problem
  • Date: Fri, 1 Jun 2007 09:57:27 -0300
  • Organization: IFGW
Hi,

I'm trying to carry out a GW calculation for hexagonal ice I, running abinip
5.3.4 on a 16-CPU SGI Altix
system. I'm using a large proton-disordered cell containing 96 water
molecules, Gamma point only, PBE GGA, Troullier-Martins
Pseudopotentials and a large ecut=850 eV. Based on the geometry-optimized
structure I am trying
to carry out the 3 steps required in the GW calculation. The problem already
occurs for the first step,
when trying to calculate the Kohn-Sham electronic structure by the
diagonalization of the Kohn-Sham Hamiltonian based
on the converged density.

The SCF part of the calculation, parallelized over npbands*npftt=8*2=16,
seems OK, but the problems seem to
start when abinip starts writing the _DEN file, after which all hell breaks
loose:

*************************************************************************************************
At SCF step 20, etot is converged :
for the second time, diff in etot= 1.632E-06 < toldfe= 1.000E-05

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.48708394E-04 sigma(3 2)= 6.91251884E-08
sigma(2 2)= 1.50207276E-04 sigma(3 1)= -1.23849931E-07
sigma(3 3)= 1.50516609E-04 sigma(2 1)= 3.56082287E-08

ioarr: writing density data
ioarr: file name is IhGWo_DS1_DEN
*** glibc detected *** malloc(): memory corruption: 0x6000000004f71ab0 ***
MPI: On host opala, Program
/home/esmeralda/dekoning/dekoning/abinit/abinit-5.3.4/src/main/abinip, Rank
3, Process 21986 received signal SIGSEGV(11)


MPI: --------stack traceback-------
*** glibc detected *** double free or corruption (out): 0x6000000004f67730 ***
*** glibc detected *** free(): invalid next size (normal): 0x6000000004f20ec0
***
*** glibc detected *** free(): invalid next size (normal): 0x6000000004f1dc90
***
*** glibc detected *** free(): invalid next size (normal): 0x6000000004f6a3e0
***
*** glibc detected *** double free or corruption (!prev): 0x6000000004f6f740
***
*** glibc detected *** free(): invalid next size (normal): 0x6000000004fb6b30
***
*** glibc detected *** double free or corruption (out): 0x6000000005004830 ***
*** glibc detected *** double free or corruption (!prev): 0x6000000004fbdfc0
***
*** glibc detected *** double free or corruption (!prev): 0x600000000500c840
***
ioarr: data written to disk file IhGWo_DS1_DEN
bonds_lgth_angles : about to open file IhGWo_DS1_GEO

======================================================================
Calculating and writing out Kohn-Sham electronic Structure file
Using diagonalized wavefunctions and energies (kssform=1)

Additional amount of memory required by "outkss" routine= 1615.00 Mbytes.




Since the number of g's to be written on file
was 0 or too large, it has been set to the max. value.,
computed from the union of the sets of G vectors for the different k-points.
Number of g-vectors written on file is: 10068

Since the number of bands to be computed was (-1) or
too large, it has been set to the max. value. allowed for each k,
thus, the minimum of the number of plane waves for each k point.
Number of bands written on file is: 10068

Since the number of bands to be computed
is equal to the nb of G-vectors found for each k-pt,
the program will perform complete diagonalizations.

Amount of disk space required by _STA file= 1547.12 Mbytes.


Sorting g-vecs for an output of states on an unique "big" PW basis.
The inversion was not found in the symmetries list.
- outkss - COMMENT :
GW program uses the original set of symmetries
Shells found:
number of shell number of G vectors cut-off energy
1 1 0.024
2 2 0.024
3 3 0.051
4 4 0.051
5 5 0.056
6 6 0.056
7 7 0.056
8 8 0.056
9 9 0.083
10 10 0.083
11 11 0.083
12 12 0.083
13 13 0.132
14 14 0.132
15 15 0.152
16 16 0.152
.......
**** 10048 31.177
**** 10049 31.180
**** 10050 31.180
**** 10051 31.180
**** 10052 31.180
**** 10053 31.182
**** 10054 31.182
**** 10055 31.182
**** 10056 31.182
**** 10057 31.183
**** 10058 31.183
**** 10059 31.183
**** 10060 31.183
**** 10061 31.208
**** 10062 31.208
**** 10063 31.208
**** 10064 31.208
**** 10065 31.210
**** 10066 31.210
**** 10067 31.210
**** 10068 31.210



Opening file for KS structure output: IhGWo_DS1_KSS
number of Gamma centered plane waves 10068
number of Gamma centered shells 10068
number of bands 10068
maximum angular momentum components 4
number of symmetry operations 1 (without inversion)
* g( 1)= 0 1 0
* g( 2)= 0 -1 0
* g( 3)= 0 1 1
* g( 4)= 0 -1 1
* g( 5)= 1 1 0
* g( 6)= -1 1 0
* g( 7)= 1 -1 0
* g( 8)= -1 -1 0
* g(****)=-25 21 5
* g(****)= 25-21 5
* g(****)=-25-21 5
* g(****)= 16 31 1
* g(****)=-16 31 1
* g(****)= 16-31 1
* g(****)=-16-31 1
-P-0000
-P-0000 k-point 1
*** glibc detected *** double free or corruption (!prev): 0x6000000004f5cf90
***
*** glibc detected *** free(): invalid pointer: 0x6000000004f64fa0 ***
*** glibc detected *** double free or corruption (!prev): 0x6000000004f582b0
***
*** glibc detected *** free(): invalid pointer: 0x6000000004f602c0 ***
*** glibc detected *** malloc(): memory corruption: 0x6000000004f582b0 ***
*** glibc detected *** double free or corruption (!prev): 0x6000000004f67730
***
*** glibc detected *** free(): invalid pointer: 0x6000000004f6f740 ***
*** glibc detected *** double free or corruption (!prev): 0x6000000004f623d0
***
*** glibc detected *** free(): invalid pointer: 0x6000000004f6a3e0 ***
-P-0000 Calculating <G|H|G'> elements
*** glibc detected *** double free or corruption (!prev): 0x6000000004fa28f0
***
*** glibc detected *** free(): invalid pointer: 0x6000000004faa900 ***
*** glibc detected *** double free or corruption (!prev): 0x6000000004fa9080
***
*** glibc detected *** free(): invalid pointer: 0x6000000004fb1090 ***
*** glibc detected *** double free or corruption (out): 0x6000000004f682d0 ***
*** glibc detected *** double free or corruption (out): 0x6000000004f6cfb0 ***
*** glibc detected *** double free or corruption (!prev): 0x6000000004fecf30
***
*** glibc detected *** free(): invalid pointer: 0x6000000004ff4f40 ***
*** glibc detected *** double free or corruption (!prev): 0x6000000004ff5170
***
*** glibc detected *** free(): invalid pointer: 0x6000000004ffd180 ***
*** glibc detected *** double free or corruption (out): 0x6000000004fb2910 ***
*** glibc detected *** double free or corruption (!prev): 0x6000000005037570
***
*** glibc detected *** free(): invalid pointer: 0x600000000503f580 ***
******************************************************************************************************************

Here is the input file:

----------------------------------------------------------------------------------------------------------------------------------------------------------------------
#-----------------------------------------------------------------
# Ice PBE GGA
#-----------------------------------------------------------------

#Definition of the unit cell
acell 13.1493536801862057 15.1976493759670106 14.3247149284289197 angstrom

#Definition of the planewave basis set
ecut 850 eV # Maximal kinetic energy cut-off, eV


#Definition of k-points
nkpt 1

ndtset 1

# Definition of parameters for the calculation of the KSS file
nbandkss 50 # Number of bands in KSS file (-1 means the maximum
possible)
symmorphi 0 # No symmorphic symmetry operations
nsym 0
# Definition of the SCF procedure
nstep 30 # Maximal number of SCF cycles
toldfe 1.0d-5 # Will stop when this tolerance is achieved on total energy
diemac 12.0

#Parallelization specifications
npband 8 npfft 2
timopt -1
fftalg 401
nloalg=4
wfoptalg 4
fft_opt_lob 2
iprcch 0
intxc 0
istwfk 1 #Do not take advantage of time-reversal symmetry

#Exchange-correlation functional
ixc=11 #PBE

#Electron bands
nband 400

#Output options
enunit 2 #Print energies in Hartrees and eV
prtden 1
prtwf 1
prtgeo 1
chkexit 1 #Check for soft exit

#Definition of the atoms
natom 288
ntypat 2
typat 96*2 192*1
znucl 1 8
xred 8.4312914696E-02 8.3660261848E-02 9.3809915685E-02
2.5074724775E-01 1.6659125325E-01 1.5681072076E-01
8.3324114394E-02 8.3419501461E-02 4.0579067959E-01
2.5013948449E-01 1.6724399173E-01 3.4402885286E-01
2.5040058344E-01 3.3278509043E-01 9.4311450028E-02
8.3103792575E-02 4.1649451464E-01 1.5571120920E-01
......
---------------------------------------------------------------------------------------------------------------------------------

Any idea what may be the problem?

Thanks,

Maurice

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