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optcell 2
kptopt 1
ionmov 2
toldfe 1e-7
nstep 20
ntime 20
ecut 8.0
ecutsm 0.5
dilatmx 1.05
rprim -5.613368688 5.613368688 -11.226737376 -11.226737376 -5.613368688 -5.613368688 5.613368688 5.613368688 11.226737376
ntypat 3
natom 6
znucl 13 33 31
typat 3 2 1 2 1 2
acell 3*1
xred
1.000000000 1.000000000 1.000000000
0.750000000 0.500000000 0.250000000
0.666666667 0.666666667 1.000000000
0.416666667 0.166666667 0.250000000
0.333333333 0.333333333 1.000000000
0.083333333 0.833333333 0.250000000
With Abinit6.4.3 (and upper versions) runs well, but then, it hangs on after write some density file:
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...
ioarr: writing density data
ioarr: file name is abo_TIM1_DEN
ioarr: data written to disk file abo_TIM1_DEN
...
With Abinit6.2.2 runs well, but then, it stops after write some density file:
Code: Select all
ioarr: writing density data
ioarr: file name is abo_TIM2_DEN
ioarr: data written to disk file abo_TIM2_DEN
forrtl: severe (153): allocatable array or pointer is not allocated
I am working with intel linux-compilers and openmpi (compiled with these same), intel MKL libraries in a 64-bit architecture:
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... ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
=== Build Information ===
Version : 6.4.3
Build target : x86_64_linux_intel12.0
Build date : 20110210
=== Compiler Suite ===
C compiler : intel12.0
CFLAGS : -g -vec-report0
C++ compiler : intel12.0
CXXFLAGS : -g -vec-report0
Fortran compiler : intel12.0
FCFLAGS : -g -extend-source -vec-report0 -noaltparam -nofpscomp
FC_LDFLAGS : -static-intel -static-libgcc
=== Optimizations ===
Debug level : basic
Optimization level : yes
Architecture : intel_core2
=== MPI ===
Parallel build : yes
Parallel I/O : yes
=== Linear algebra ===
Library flavor : @linalg_flavor@
Use ScaLAPACK : yes
=== Plug-ins ===
BigDFT : yes
ETSF I/O : yes
LibXC : yes
FoX : no
NetCDF : yes
Wannier90 : yes
=== Experimental features ===
Bindings : no
Exports : no
GW double-precision : no
Macroave build : yes
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
...
I must say, I've tried specific optimizations (like -O3 -xHost) or even disable them, disable 64 bit flag, disable mpi-io, as well as other modifications, without any success. On the other hand, when the calculations only involve to find total energies, it seems there are not problems.
Maybe, it is problem with mpi-io of the openmpi, but I am not sure. In fact, I have read in this forum some issue related to " allocatable array or pointer is not allocated" (viewtopic.php?f=19&t=15&start=0&hilit=allocatable+array), but I can see in there a possible solution.
I really appreciate if someone(s) can help me.
Best regards
Arcesio Castañeda M.
Bogotá
Colombia
