[Wannier] WG: Wannier examples crash with segmentation fault

Kristof Karhan kkarhan at Princeton.EDU
Mon Mar 19 18:25:25 CET 2012

Dear all,
I have tried to install wannier90 as an Extension to Quanutm Espresso 4.3.2.
The installation itself seems to go well ( see the output of make below)
, but when I run the example calculations, test1 exits with a segmentation fault (see below), whereas test2 fails because of wrong eigenvalues.
I have attached the files wantest.log, and the wannier.wout files of both tests. The system I work on is a Intel Westmere/Woodcrest computer cluster with
PU_IAS Linux operating system
(More Information on Hardware: http://www.princeton.edu/researchcomputing/computational-hardware/machine-2/
 And on software: http://www.princeton.edu/researchcomputing/computational-hardware/machine-2/software/ )

Has anyone experienced this and/or can help me? Please tell me if I provided  insufficient information.

Best wishes,
Kristof Karhan
Visiting Student
Department of Chemistry
Princeton University

Output of Make:

[kkarhan at della3 plugins]$ make w90
if test -e archive/wannier90-1.2.tar.gz ; then \
        (if test ! -d ../wannier90-1.2; then \
         ( gzip -dc archive/wannier90-1.2.tar.gz | (cd ../; tar -xvf -)); fi) ; fi
if test -e install/make_wannier90.sys; then \
        (cp install/make_wannier90.sys ../wannier90-1.2/make.sys); fi
cd ../wannier90-1.2; make all
make[1]: Entering directory `/home/kkarhan/software/espresso-4.3.2/wannier90-1.2'
(cd src ; make prog)
make[2]: Entering directory `/home/kkarhan/software/espresso-4.3.2/wannier90-1.2/src'
mpif90  -nomodule  -c constants.F90
mpif90  -nomodule  -c io.F90
mpif90  -nomodule  -c utility.F90
mpif90  -nomodule  -c parameters.F90
mpif90  -nomodule  -c hamiltonian.F90
mpif90  -nomodule  -c overlap.F90
mpif90  -nomodule  -c kmesh.F90
mpif90  -nomodule  -c disentangle.F90
mpif90  -nomodule  -c wannierise.F90
mpif90  -nomodule  -c plot.F90
mpif90  -nomodule  -c transport.F90
mpif90 wannier_prog.F90  constants.o io.o utility.o parameters.o hamiltonian.o overlap.o kmesh.o disentangle.o wannierise.o plot.o transport.o /home/jiachen/software/espresso-4.2/lapack-3.2/lapack.a  -lblas   -o ../wannier90.x
/opt/intel/Compiler/11.1/075/lib/intel64/libimf.so: warning: warning: feupdateenv is not implemented and will always fail
make[2]: Leaving directory `/home/kkarhan/software/espresso-4.3.2/wannier90-1.2/src'
(cd src ; make libs)
make[2]: Entering directory `/home/kkarhan/software/espresso-4.3.2/wannier90-1.2/src'
mpif90  -nomodule  -c wannier_lib.F90
ar rv ../libwannier.a wannier_lib.o constants.o io.o utility.o parameters.o hamiltonian.o overlap.o kmesh.o disentangle.o wannierise.o plot.o transport.o
ar: creating ../libwannier.a
a - wannier_lib.o
a - constants.o
a - io.o
a - utility.o
a - parameters.o
a - hamiltonian.o
a - overlap.o
a - kmesh.o
a - disentangle.o
a - wannierise.o
a - plot.o
a - transport.o
make[2]: Leaving directory `/home/kkarhan/software/espresso-4.3.2/wannier90-1.2/src'
make[1]: Leaving directory `/home/kkarhan/software/espresso-4.3.2/wannier90-1.2'
(cd ../bin; ln -fs ../wannier90-1.2/wannier90.x .)
Output of run_test.pl:

[kkarhan at della3 tests]$ ./run_test.pl
Running test set of inputs
Starting test1
Valence States of GaAs with a 2x2x2 kpoint mesh
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
libblas.so.3       00002BAA0A2D86F5  Unknown               Unknown  Unknown
libblas.so.3       00002BAA0A2D86C1  Unknown               Unknown  Unknown
libblas.so.3       00002BAA09DF9DDE  Unknown               Unknown  Unknown
libblas.so.3       00002BAA0A52F049  Unknown               Unknown  Unknown
wannier90.x        0000000000545403  zhetd2_                   190  zhetd2.f
wannier90.x        000000000050A93E  zhetrd_                   255  zhetrd.f
wannier90.x        000000000050A41A  zheev_                    183  zheev.f
wannier90.x        000000000048F560  Unknown               Unknown  Unknown
wannier90.x        00000000004886ED  Unknown               Unknown  Unknown
wannier90.x        0000000000411599  Unknown               Unknown  Unknown
wannier90.x        0000000000410C7C  Unknown               Unknown  Unknown
libc.so.6          000000353841D994  Unknown               Unknown  Unknown
wannier90.x        0000000000410B89  Unknown               Unknown  Unknown
Test Failed.

Starting test2
4 MLWF for Li using disentanglement and a 4x4x4 grid
Plotting Interpolated Band Structure
wannier90 error: examine the output/error file for details
Test Failed.

Tests Complete
Examine the file /home/kkarhan/software/espresso-4.3.2/wannier90-1.2/tests/wantest.log

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