[Wien] segmentation fault

[Maurizio Biasini]

Subject: Segmentation fault with ifort compiler


Dear WIEN2k users
I  downloaded the
 wien2k_07.2 on a new linux system
linux version
2.6.18.2-34-default

The fortran compiler selected in ./siteconfig  was
     J    Linux (Intel ifort 8 or 9 compiler + mkl 8.0 )

However the version I downloaded was a more recent one
compiler 10.0.023
the  pertaining lapack library  is 9.1.021
/opt/intel/mkl/9.1.021/lib
_serial/em64t/libmkl_lapack.a

The compiler options  in ./siteconfig were
   Current settings:
     O   Compiler options:        -FR -mp1 -w -prec_div -pc80 -pad -ip 
-DINTEL_VML
     L   Linker Flags:            $(FOPT) 
-L/opt/intel/mkl/9.1.021/lib/em64t -lpthread
     P   Preprocessor flags       '-DParallel'
     R   R_LIB (LAPACK+BLAS):     -lmkl_lapack -lmkl_em64t -lvml -pthread

I followed the message from ./siteconfig
"Please note: The present ifort 8 or 9 versions cannot produce static 
executables
therefore dynamic linking is done. You must have a proper LD_LIBRARY_PATH
on all your machines"
I.e.   I set
export LD_LIBRARY_PATH=/opt/intel/mkl/9.1.021/lib/em64t

After these steps the compilation did succeed.
For example, these are first lines of the Makefile of lapw2
.SUFFIXES:      .F
.SUFFIXES:      .F90
SHELL = /bin/sh
FC = ifort
MPF = ifort
CC = cc
FOPT =  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
FPOPT =  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
DParallel = '-DParallel'
FGEN = $(PARALLEL)
LDFLAGS = $(FOPT) -L/opt/intel/mkl/9.1.021/lib/em64t -lpthread
R_LIBS = -lmkl_lapack -lmkl_em64t -lvml -pthread
C_LIBS = $(R_LIBS)
RP_LIBS = $(R_LIBS) -L /usr/local/SCALAPACK -L /usr/local/BLACS/LIB 
-lpblas -lredist -ltools -lscalapack -lfblacs -lblacs -lmpi
CP_LIBS = $(RP_LIBS)
DESTDIR = .


I  am running  an antiferromagnetic case; I could provide further 
information if needed
System URu2Si2
I first run  a spin polarized case (without the clmcopy option) WITHOUT 
SPIN ORBIT
It was successuful.  I got convergence and total moment consistent with AF
spin moment:   U1 1.4 mu_B  and  in U2 = -1.4 mu_B
However when I tried to add spin orbit I got a message
"segmentation fault" in lapw2
I add that  I tried on another computer the same case , with the same 
input files , with s.o. without ever getting any "segmentation fault" 
message.

this is the *.dayfile output
 >   lapw0       (11:35:06) 5.780u 0.140s 0:06.02 98.3%  0+0k 0+0io 0pf+0w
 >   lapw1  -up          (11:35:12) 1.440u 0.136s 0:01.81 86.7%  0+0k 
0+0io 0pf+0w
 >   lapw1  -dn          (11:35:14) 1.444u 0.104s 0:01.54 100.0% 0+0k 
0+0io 0pf+0w
 >   lapwso -up          (11:35:15) 1.432u 0.076s 0:01.83 81.9%  0+0k 
0+0io 31pf+0w
 >   lapw2 -c -up -so    (11:35:17) Segmentation fault

I  obviously suspect that the reason is the compiler. Any help from 
people who used this compiler are strongly appreciated.
Thank you for help
please reply at
biasini at physics.ucr.edu <mailto:biasini at physics.ucr.edu>

I include case.struct, case.in1 , case.in2, case.inso in a zip files
best wishes

Maurizio Biasini
H  522 Athens str 92507 Riverside CA
tel +1 951 7877826
University of California at Riverside
Riverside  92521 CA (USA)
tel +1 951 827 2919
FAX +1 951 827 4529

e-mail biasini at physics.ucr.edu <mailto:biasini at physics.ucr.edu>

-- 
Maurizio Biasini, PhD
University of California at Riverside
3401 Watkins Drive 
Physics Department
Riverside  92521 CA (USA)
tel +1 951 827 2919
FAX +1 951 827 4529
E-MAil biasini at physics.ucr.edu 

Permanent address 
ENEA via Don Fiammelli 2 
40129 Bologna Italy tel +39 051 6098155 FAX +39 051 6098062
e-mail biasini at risc990.bologna.enea.it

Home page	 http://diaf3.bologna.enea.it/biasini/home.html




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