dgesvd failed for WFOverlap on Ubuntu

[TdeJ]

dgesvd failed on an Ubuntu system during the Lowdin orthonormalization of WFOverlap. Below I have included a comparison for the correct and failed results as calculated on two different Ubuntu systems. Could this be related to incorrect libraries (e.g. LaPack)?

Find below example input files that reproduce the error on my system.

WFOverlap_inp.zip

[TdeJ]

Sharc version: sharc4.0. WFOverlap version from the same SHARC branch.

[maisebastian]

Dear TDeJ,
thanks for the report. We will have a look in the next days. Could you provide some build infos for both cases (e.g., output of ldd or stdout from the make)?

Best,
Sebastian

[TdeJ]

Sear Sebastian,

Thank you for your swift reply.
Here is additional data on building wfoverlap_ascii.x only:

For the failing system:
make.log
make.error.log

output ldd:
linux-vdso.so.1 (0x00007ffd45dbc000)
libblas.so.3 => /lib/x86_64-linux-gnu/libblas.so.3 (0x00007feb85793000)
liblapack.so.3 => /lib/x86_64-linux-gnu/liblapack.so.3 (0x00007feb850ce000)
libgfortran.so.5 => /lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007feb84df3000)
libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007feb84d0c000)
libgomp.so.1 => /lib/x86_64-linux-gnu/libgomp.so.1 (0x00007feb84cc2000)
libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007feb84a97000)
libopenblas.so.0 => /lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007feb82648000)
libquadmath.so.0 => /lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007feb82600000)
libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007feb825e0000)
/lib64/ld-linux-x86-64.so.2 (0x00007feb8586d000)

for the correctly setup system:
make.c.log
make.c.error.log

Output ldd:
linux-vdso.so.1 (0x00007f46a35c2000)
libblas.so.3 => /lib/x86_64-linux-gnu/libblas.so.3 (0x00007f46a3494000)
liblapack.so.3 => /lib/x86_64-linux-gnu/liblapack.so.3 (0x00007f46a2c00000)
libgfortran.so.5 => /lib/x86_64-linux-gnu/libgfortran.so.5 (0x00007f46a2800000)
libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f46a33a9000)
libgomp.so.1 => /lib/x86_64-linux-gnu/libgomp.so.1 (0x00007f46a3353000)
libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f46a2400000)
libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007f46a3325000)
/lib64/ld-linux-x86-64.so.2 (0x00007f46a35c4000)

Best,
Tjeerd

[markusoppel]

Dear Tjeerd,

your ldd output shows that the for the failed case, you have two blas libraries linked to the code: libblas.so3 (the system blas) and libopenblas.so.0. It might be that mixing different blas versions causes the problems.
Anyway, can you elucidate which Ubuntu version we are talking about. Can you also check which gfortran (i.e. gcc) versions you are using on both systems? Thanks!