I tried to run the simple DOS and PDOS calculations for TiC (Fm-3m structure) primitive cell with the input file:
Code: Select all
ndtset 2
prtdos1 2
prtdos2 3
kptopt 1
acell 3*8.178
rprim
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
natom 2
ntypat 2
znucl 22 6
typat 1 2
xred
0.0 0.0 0.0
0.5 0.5 0.5
ixc 11 # GGA-PBE xc-functional
ecut 30
ngkpt
13 13 13
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
toldfe 0.000001
occopt 4
tsmear 0.01
nband 17
nstep 100
enunit 1
prtden 1
But, when the calculation finished SCF calculation and ready to write the TiC.o_DS1_DEN, an error occurred:
Code: Select all
ioarr: writing density data
ioarr: file name is TiC.o_DS1_DEN
ioarr: data written to disk file TiC.o_DS1_DEN
=====================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= EXIT CODE: 139
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
=====================================================================================
There are two Abinit I got this problem, both of them were compiled by ifort 12.1, one is with Intel MKL and another without.
Then, I compiled Abinit by gfortran and pathscale with the internal linear math libraries, such a problem did not repeat.
Is this caused by the bug in ifort 12.1, or some compatibility mismatch between Abinit and ifort?
Abinit version: v6.12.3
MPI: mpich2 1.4.1p
System: CentOS 6.2 x86_64
Compilers: PathScale 4.0, gnu 4.4, ifort+icc 12.1
