My Community

I have calculated electron localization function(ELFCAR) of a slab by using openmpi+ifort+mkl complied vasp

It works well in calculation of electron localization function(ELFCAR) in bulk and atm, but a slab.

INCAR is :
------------------------------------
general:
SYSTEM =slab
ENCUT = 400
ISMEAR = 0 ; SIGMA = 0.05
# ISMEAR = -5
ALGO= F; NELM=80
EDIFF=1.0E-7
EDIFFG=-1.0E-2
PREC=high
LELF = T
---------------------------------

following is the error of output:
---------------------------------------------------------
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libmpi.so.1 00002AB9DA72834C Unknown Unknown Unknown
libmpi.so.1 00002AB9DA72AB99 Unknown Unknown Unknown
libmpi.so.1 00002AB9DA72A780 Unknown Unknown Unknown
libmpi.so.1 00002AB9DA72A706 Unknown Unknown Unknown
mca_btl_openib.so 00002AB9DE9220AE Unknown Unknown Unknown
mca_coll_tuned.so 00002AB9DFDA69B3 Unknown Unknown Unknown
mca_coll_tuned.so 00002AB9DFDA31B9 Unknown Unknown Unknown
libmpi.so.1 00002AB9DA680076 Unknown Unknown Unknown
libmpi_f77.so.1 00002AB9DA3F8B65 Unknown Unknown Unknown
vasp.5.3.5 000000000048B46A Unknown Unknown Unknown
vasp.5.3.5 00000000004DE5C7 Unknown Unknown Unknown
vasp.5.3.5 00000000008F2699 Unknown Unknown Unknown
vasp.5.3.5 000000000047A847 Unknown Unknown Unknown
vasp.5.3.5 0000000000442C9C Unknown Unknown Unknown
libc.so.6 0000003DBDC1D994 Unknown Unknown Unknown
vasp.5.3.5 0000000000442BA9 Unknown Unknown Unknown
mpirun: killing job...

mpirun: abort is already in progress...hit ctrl-c again to forcibly terminate

forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
mca_btl_openib.so 00002B6AAE541FEF Unknown Unknown Unknown
libmpi.so.1 00002B6AAA365D27 Unknown Unknown Unknown
libmpi.so.1 00002B6AAA292536 Unknown Unknown Unknown
mca_coll_tuned.so 00002B6AAF9C5C9E Unknown Unknown Unknown
mca_coll_tuned.so 00002B6AAF9C21B9 Unknown Unknown Unknown
libmpi.so.1 00002B6AAA29F076 Unknown Unknown Unknown
libmpi_f77.so.1 00002B6AAA017B65 Unknown Unknown Unknown
vasp.5.3.5 000000000048B46A Unknown Unknown Unknown
vasp.5.3.5 00000000004DE5C7 Unknown Unknown Unknown
vasp.5.3.5 00000000008F2699 Unknown Unknown Unknown
vasp.5.3.5 000000000047A847 Unknown Unknown Unknown
vasp.5.3.5 0000000000442C9C Unknown Unknown Unknown
libc.so.6 0000003DBDC1D994 Unknown Unknown Unknown
vasp.5.3.5 0000000000442BA9 Unknown Unknown Unknown
--------------------------------------------------------


thanks!!!!

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP