Dear Users,
1. If I compile SIESTA 5.2.2 with the following line in my cmake commands:
-DFortran_FLAGS="-O2 -traceback -fPIC
-I/opt/intel/oneapi/mkl/2023.2.0/include/intel64/lp64
-I/opt/intel/oneapi/mkl/2023.2.0/include"
the job crashes with the following error:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libpthread-2.31.s 0000154B0B3C4910 Unknown Unknown Unknown
libiomp5.so 0000154AFE56E4D8 Unknown Unknown Unknown
libiomp5.so 0000154AFE56F748 Unknown Unknown Unknown
siesta 0000000001345E50 Unknown Unknown Unknown
siesta 0000000000501BD0 realloc_d1 833
alloc.F90
siesta 0000000000857A86 sizeup_neighbour_ 987
mneighb.f
siesta 000000000085733E mranger 825
mneighb.f
siesta 000000000085569C mneighb 178
mneighb.f
siesta 000000000098638C atom_graph_genera 229
atom_graph.F90
siesta 000000000078C585 exact_sc_ag 68
m_supercell.F90
siesta 0000000000448750 siesta_init 657
siesta_init.F
siesta 0000000000425F60 siesta 56 siesta.F
siesta 0000000000425F1D Unknown Unknown Unknown
libc-2.31.so 0000154AFD83B24D __libc_start_main Unknown Unknown
siesta 0000000000425E4A Unknown Unknown Unknown
2. If I disable the optimization flag (by replacing -O2 with -O0)
DFortran_FLAGS="-O0 -traceback -fPIC
-I/opt/intel/oneapi/mkl/2023.2.0/include/intel64/lp64
-I/opt/intel/oneapi/mkl/2023.2.0/include"
the error goes away but I lose speed, particularly for big jobs.
Is it possible to alter the cmake commands to compile the problematic
routines (alloc.F90, mneighb.f, atom_graph.F90, m_supercell.F90,
siesta_init.F, siesta.F) with the -O0 flag and the remaining routines with
the -O2 flag? I was able to do something similar in version 4.1 by altering
the arch.make file, but I'm not sure how to do that in version 5.2.
Thank you.
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
