I have tried to carry out my gw calculation by following the procedure given in tutoparal/tmbt_x. There were four steps in the calculation: gs_DEN, WFK, srceening, and sigma. There was no problem in the first two steps. But in the screening part, in which I performed at one q-point at a time, the runs crashed at 5 q-points (out of total of 35). The input file, the error message in "__ABI_MPIABORTFILE__" and the log file, and as well as the build information are given as follows. (Similar issue has been posted in this forum but there isn't any answer yet.)
I don't know where I got it wrong. All suggestions to solve or get around the problem will be greatly appreciated.
Best regards,
Thanusit
# input file
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# Crystalline Ga4P3Ti
# Calculation of the GW-corrected band structure.
# Part-3: Screening Calculation
optdriver 3 # Screening calculation
irdwfk 1
symchi 1 # Use symmetries to speedup the BZ integration
gwcalctyp 2 # GW calculation using numerical integration (contour deformation method)
spmeth 1 # Enable the spectral method.
nomegasf 100 # Number of points for the spectral function.
gwpara 2 # Parallelization over bands
awtr 1 # Take advantage of time-reversal. Mandatory when gwpara=2 is used.
ecutwfn 12 # Cutoff for the wavefunctions.
ecuteps 12 # Cutoff for the polarizability.
nband 60 # Number of bands in the RPA expression (16 occupied + 16 empty bands)
inclvkb 2 # Correct treatment of the optical limit.
nfreqim 5
nfreqre 20
freqremax 40 eV
nqptdm 1
qptdm
# 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
# 2) 1.25000000E-01 0.00000000E+00 0.00000000E+00
# 3) 2.50000000E-01 0.00000000E+00 0.00000000E+00
# 4) 3.75000000E-01 0.00000000E+00 0.00000000E+00
# 5) 5.00000000E-01 0.00000000E+00 0.00000000E+00
# 6) 1.25000000E-01 1.25000000E-01 0.00000000E+00
# 7) 2.50000000E-01 1.25000000E-01 0.00000000E+00
# 8) 3.75000000E-01 1.25000000E-01 0.00000000E+00
# 9) 5.00000000E-01 1.25000000E-01 0.00000000E+00
# 10) 2.50000000E-01 2.50000000E-01 0.00000000E+00
# 11) 3.75000000E-01 2.50000000E-01 0.00000000E+00
# 12) 5.00000000E-01 2.50000000E-01 0.00000000E+00
# 13) 3.75000000E-01 3.75000000E-01 0.00000000E+00
# 14) 5.00000000E-01 3.75000000E-01 0.00000000E+00
# 15) 5.00000000E-01 5.00000000E-01 0.00000000E+00
# 16) 1.25000000E-01 1.25000000E-01 1.25000000E-01
# 17) 2.50000000E-01 1.25000000E-01 1.25000000E-01
# 18) 3.75000000E-01 1.25000000E-01 1.25000000E-01
# 19) 5.00000000E-01 1.25000000E-01 1.25000000E-01
2.50000000E-01 2.50000000E-01 1.25000000E-01
# 21) 3.75000000E-01 2.50000000E-01 1.25000000E-01
# 22) 5.00000000E-01 2.50000000E-01 1.25000000E-01
# 23) 3.75000000E-01 3.75000000E-01 1.25000000E-01
# 24) 5.00000000E-01 3.75000000E-01 1.25000000E-01
# 25) 5.00000000E-01 5.00000000E-01 1.25000000E-01
# 26) 2.50000000E-01 2.50000000E-01 2.50000000E-01
# 27) 3.75000000E-01 2.50000000E-01 2.50000000E-01
# 28) 5.00000000E-01 2.50000000E-01 2.50000000E-01
# 29) 3.75000000E-01 3.75000000E-01 2.50000000E-01
# 30) 5.00000000E-01 3.75000000E-01 2.50000000E-01
# 31) 5.00000000E-01 5.00000000E-01 2.50000000E-01
# 32) 3.75000000E-01 3.75000000E-01 3.75000000E-01
# 33) 5.00000000E-01 3.75000000E-01 3.75000000E-01
# 34) 5.00000000E-01 5.00000000E-01 3.75000000E-01
# 35) 5.00000000E-01 5.00000000E-01 5.00000000E-01
########################################
#Common input variables
#Definition iof the unit cell
acell 3*1.0306603546E+01 # From structural optimization with optcell2, iscf7
# ionmove3, occopt3, ngkpt888, tsmear0.01, ecut28, nband54, tolmxf-9, toldfe-12
rprim 1.0 0.0 0.0 # Cartesian components of primitive vectors
0.0 1.0 0.0 # of the simple cubic lattice
0.0 0.0 1.0
#Definition of the atomic types, number, and and positions
ntypat 3 # There are three types of atom in a unit cell
znucl 31 15 22 # the atomic number of Ga, P and Ti, respectively.
# The pseudopotentials mentioned in the "files" file must correspond
# to the types of atom.
natom 8 # There are 4 Ga, 3 P and 1 Ti atoms.
typat 1 1 1 1 3 2 2 2 # 1=Ga, 2=P, 3=Ti (doping position)
xred
-1.7296466397E-02 -1.7296466397E-02 -1.7296466397E-02
5.1729646640E-01 5.1729646640E-01 -1.7296466397E-02
5.1729646640E-01 -1.7296466397E-02 5.1729646640E-01
-1.7296466397E-02 5.1729646640E-01 5.1729646640E-01
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
2.5000000000E-01 7.5000000000E-01 7.5000000000E-01
7.5000000000E-01 2.5000000000E-01 7.5000000000E-01
7.5000000000E-01 7.5000000000E-01 2.5000000000E-01
#State occupation
occopt 3 #metallic
tsmear 0.01
#Default k-points grid for k-centered wfk, scr, sigma calculations
kptopt 1 # Option for the automatic generation of k points, taking
# into account the symmetry
ngkpt 8 8 8 # Density of k point grids
nshiftk 1
shiftk 0.0 0.0 0.0 # This grid contains the Gamma point, which is the point at which
istwfk *1 # For the GW computations, do not take advantage of the
# specificities of k points to reduce the number of components of the
# wavefunction.
#Include non-symmorphic operations
symmorphi 1 #This is just to emphasize using of the default value.
#Exchange-correlation functional
ixc 1 # coresponding to the pspnc used
#Definition of the planewave basis set
ecut 32 # Maximal kinetic energy cut-off, in Hartree
ecutsm 0.5
dilatmx 1.2
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1
#data printing option
prtvol 1
# Excecuting cmd: mpirun -n 7 abinit<Ga4P3Ti_lda_gw_band-3.files>& log
#Error message in _ABI_MPIABORTFILE__ (Similar errors, with different values of my_wr, occurred in the other falied runs)
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--- !BUG
src_file: m_chi0.F90
src_line: 2037
mpi_rank: 6
message: |
Indices out of boundary
my_wl = 2 iomegal = 1
my_wr = 100 iomegar = 2
...
#log file (see attachment)
#part of the log file that seems to relate to the error message above
Code: Select all
=== Info on the real frequency mesh for spectral method ===
maximum frequency = 30.453 [eV]
nomegasf = 100
domegasf = 0.31369 [eV]
Using linear mesh for Im chi0
my_wl and my_wr: 4 73
memory required per spectral point: 67.8693 [Mb]
memory required by sf_chi0: 4.6395 [Gb]
--- !WARNING
src_file: cchi0.F90
src_line: 398
message: |
Memory required for sf_chi0 is larger than 2.0 Gb!
...
#Build version and platform
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- Abinit-8.6.3
- Intel Xenon under Ubuntu 16.04.4 LTS (GNU/Linux 4.4.0-112-generic x86_64) with gcc-5.4.0 and openmpi-1.10.3 (local built)
- locally-built external libs: netcdf-4.3.1 (with hdf5-1.8.12), fftw-3.3.4, atlast-3.10.1(with lapack-3.5.0), gsl-1.16, levmar-2.5
#build config.ac
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prefix="/data2/thanusit/local/apps/abinit-8.6.3"
enable_exports="yes"
enable_64bit_flags="yes"
enable_gw_dpc="yes"
enable_mpi="yes"
enable_mpi_io="yes"
enable_bse_unpacked="yes"
with_mpi_prefix="/data2/thanusit/local/apps/openmpi-1.10.3"
with_trio_flavor="netcdf"
with_netcdf_incs="-I/data2/thanusit/local/apps/netcdfmpi/include"
with_netcdf_libs="-L/data2/thanusit/local/apps/netcdfmpi/lib -lnetcdf -lnetcdff"
with_fft_flavor="fftw3"
with_fft_incs="-I/data2/thanusit/local/apps/fftw-3.3.4/include"
with_fft_libs="-L/data2/thanusit/local/apps/fftw-3.3.4/lib -lfftw3 -lfftw3f"
#with_fft_incs="-I/usr/include"
#with_fft_libs="-L/usr/lib/x86_64-linux-gnu -lfftw3 -lfftw3f"
with_linalg_flavor="atlas"
with_linalg_incs="-I/data2/thanusit/local/apps/atlas/include -I/data2/thanusit/local/apps/atlas/include/atlas"
with_linalg_libs="-L/data2/thanusit/local/apps/atlas/lib -ltatlas -L/usr/lib -lblacs-openmpi -lblacsCinit-openmpi -lblacsF77init-openmpi"
#with_linalg_incs="-I/usr/include"
#with_linalg_libs="-L/usr/lib -llapack -lf77blas -lcblas -latlas"
with_algo_flavor="levmar"
with_algo_incs="-I/data2/thanusit/local/apps/levmar-2.5/include"
with_algo_libs="-L/data2/thanusit/local/apps/levmar-2.5/lib -llevmar"
with_math_flavor="gsl"
with_math_incs="-I/data2/thanusit/local/apps/gsl-1.16/include/gsl"
with_math_libs="-L/data2/thanusit/local/apps/gsl-1.16/lib -lgsl -lgslcblas -lm"
with_dft_flavor="atompaw+bigdft+libxc+wannier90"
# config.log (see attachment)
# Test results (../abinit-8.6.3/tests/runtest.py -n2 -j1 -t0)
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failed passed succeeded skipped disabled
13 93 637 167 0
tot_etime = 49759.87
run_etime = 49611.25
no_pythreads = 1
no_MPI = 2
[MPI setup]
mpirun_np = mpirun -np
