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Subject: Segmentation fault with ifort compiler<br>
<br>
<br>
Dear WIEN2k users<br>
I downloaded the<br>
wien2k_07.2 on a new linux system<br>
linux version<br>
2.6.18.2-34-default <br>
<br>
The fortran compiler selected in ./siteconfig was <br>
J Linux (Intel ifort 8 or 9 compiler + mkl 8.0 )<br>
<br>
However the version I downloaded was a more recent one<br>
compiler 10.0.023<br>
the pertaining lapack library is 9.1.021<br>
/opt/intel/mkl/9.1.021/lib
<div id="mb_0"><wbr>_serial/em64t/libmkl_lapack.a<br>
<br>
The compiler options in ./siteconfig were <br>
Current settings:<br>
O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML<br>
L Linker Flags: $(FOPT) -L/opt/intel/mkl/9.1.021/lib<wbr>/em64t
-lpthread<br>
P Preprocessor flags '-DParallel'
<br>
R R_LIB (LAPACK+BLAS): -lmkl_lapack -lmkl_em64t -lvml
-pthread<br>
<br>
I followed the message from ./siteconfig <br>
"Please note: The present ifort 8 or 9 versions cannot produce static
executables<br>
therefore dynamic linking is done. You must have a proper
LD_LIBRARY_PATH
<br>
on all your machines"<br>
I.e. I set <br>
export LD_LIBRARY_PATH=/opt/intel/mkl<wbr>/9.1.021/lib/em64t<br>
<br>
After these steps the compilation did succeed.<br>
For example, these are first lines of the Makefile of lapw2
<br>
.SUFFIXES: .F<br>
.SUFFIXES: .F90<br>
SHELL = /bin/sh<br>
FC = ifort<br>
MPF = ifort<br>
CC = cc<br>
FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML<br>
FPOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
<br>
DParallel = '-DParallel'<br>
FGEN = $(PARALLEL)<br>
LDFLAGS = $(FOPT) -L/opt/intel/mkl/9.1.021/lib<wbr>/em64t -lpthread<br>
R_LIBS = -lmkl_lapack -lmkl_em64t -lvml -pthread<br>
C_LIBS = $(R_LIBS)<br>
RP_LIBS = $(R_LIBS) -L /usr/local/SCALAPACK -L /usr/local/BLACS/LIB
-lpblas -lredist -ltools -lscalapack -lfblacs -lblacs -lmpi
<br>
CP_LIBS = $(RP_LIBS)<br>
DESTDIR = .<br>
<br>
<br>
I am running an antiferromagnetic case; I could provide further
information if needed<br>
System URu2Si2<br>
I first run a spin polarized case (without the clmcopy option) WITHOUT
SPIN ORBIT
<br>
It was successuful. I got convergence and total moment consistent with
AF <br>
spin moment: U1 1.4 mu_B and in U2 = -1.4 mu_B<br>
However when I tried to add spin orbit I got a message <br>
"segmentation fault" in lapw2
<br>
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.<br>
<br>
this is the *.dayfile output<br>
> lapw0 (11:35:06) 5.780u 0.140s 0:06.02 98.3% 0+0k 0+0io
0pf+0w<br>
> lapw1 -up (11:35:12) 1.440u 0.136s 0:01.81 86.7% 0+0k
0+0io 0pf+0w<br>
> lapw1 -dn (11:35:14) 1.444u 0.104s 0:01.54 100.0% 0+0k
0+0io 0pf+0w
<br>
> lapwso -up (11:35:15) 1.432u 0.076s 0:01.83 81.9% 0+0k
0+0io 31pf+0w<br>
> lapw2 -c -up -so (11:35:17) Segmentation fault<br>
<br>
I obviously suspect that the reason is the compiler. Any help from
people who used this compiler are strongly appreciated. <br>
Thank you for help<br>
please reply at <br>
<a href="mailto:biasini@physics.ucr.edu" target="_blank"
onclick="return top.js.OpenExtLink(window,event,this)">biasini@physics.ucr.edu</a><br>
<br>
I include case.struct, case.in1
, case.in2, case.inso in a zip files<br>
best wishes<br>
<br>
Maurizio Biasini<br>
H 522 Athens str 92507 Riverside CA<br>
tel +1 951 7877826<br>
University of California at Riverside
<br>
Riverside 92521 CA (USA)<br>
tel +1 951 827 2919<br>
FAX +1 951 827 4529<br>
<br>
e-mail <a href="mailto:biasini@physics.ucr.edu" target="_blank"
onclick="return top.js.OpenExtLink(window,event,this)">biasini@physics.ucr.edu</a></div>
<pre class="moz-signature" cols="72">--
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 <a class="moz-txt-link-abbreviated" href="mailto:biasini@physics.ucr.edu">biasini@physics.ucr.edu</a>
Permanent address
ENEA via Don Fiammelli 2
40129 Bologna Italy tel +39 051 6098155 FAX +39 051 6098062
e-mail <a class="moz-txt-link-abbreviated" href="mailto:biasini@risc990.bologna.enea.it">biasini@risc990.bologna.enea.it</a>
Home page <a class="moz-txt-link-freetext" href="http://diaf3.bologna.enea.it/biasini/home.html">http://diaf3.bologna.enea.it/biasini/home.html</a>
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