[Wien] segmentation fault
Maurizio Biasini
biasini at physics.ucr.edu
Tue Aug 14 21:23:40 CEST 2007
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.
I could not include them as attachments. The e-mail was bounced back
case.struct
afurusi
P LATTICE,NONEQUIV.ATOMS:
5
MODE OF CALC=RELA
unit=bohr
7.795000 7.795000 18.094000 90.000000 90.000000
90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=-2
U up NPT= 781 R0=0.00010000 RMT= 2.50000 Z:
92.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT=-2
U dn NPT= 781 R0=0.00010000 RMT= 2.50000 Z:
92.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.50000000 Z=0.25000000
MULT= 4 ISPLIT= 8
-3: X=0.00000000 Y=0.50000000 Z=0.75000000
-3: X=0.50000000 Y=0.00000000 Z=0.25000000
-3: X=0.50000000 Y=0.00000000 Z=0.75000000
Ru NPT= 781 R0=0.00050000 RMT= 2.37 Z:
44.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.50000000 Y=0.50000000 Z=0.87500000
MULT= 2 ISPLIT=-2
-4: X=0.50000000 Y=0.50000000 Z=0.12500000
Si NPT= 781 R0=0.00050000 RMT= 2.11 Z:
14.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.00000000 Y=0.00000000 Z=0.37500000
MULT= 2 ISPLIT=-2
-5: X=0.00000000 Y=0.00000000 Z=0.62500000
Si NPT= 781 R0=0.00050000 RMT= 2.11 Z:
14.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
16 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
1
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
2
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
3
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
4
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
5
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
6
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
7
0 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
8
0-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
9
0-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
10
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
11
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
12
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
13
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
14
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
15
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
16
case.in1c
WFFIL (WFPRI, SUPWF)
7.50 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 0
0 -3.24 0.005 STOP 1
1 -1.28 0.010 CONT 1
1 0.30 0.000 CONT 0
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 0
0 -3.11 0.005 STOP 1
1 -1.17 0.010 CONT 1
1 0.30 0.000 CONT 0
3 0.30 0.010 CONT 1
2 0.30 0.010 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 0
0 -5.33 0.005 STOP 1
1 0.30 0.000 CONT 0
1 -3.05 0.005 STOP 1
2 0.30 0.010 CONT 1
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 0
1 0.30 0.000 CONT 0
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 0
1 0.30 0.000 CONT 0
K-VECTORS FROM UNIT:4 -9.0 3.5 emin/emax window
case.in2c
TOT (TOT,FOR,QTL,EFG,FERMI)
-9.0 108.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0
TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
0 0 2 0 4 0 4 4 6 0 6 4
0 0 2 0 4 0 4 4 6 0 6 4
0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2
6 4 6 6
0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4
0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4
12.00 GMAX
NOFILE FILE/NOFILE write recprlist
case.inso
WFFIL
4 1 0 llmax,ipr,kpot
-9.0000 3.50000 emin,emax (output energy window)
0. 0. 1. direction of magnetization (lattice vectors)
3 number of atoms for which RLO is added
1 -1.28 0.005 atom number,e-lo,de (case.in1), repeat NX
times
2 -1.28 0.005 atom number,e-lo,de (case.in1), repeat NX
times
3 -3.05 0.005 atom number,e-lo,de (case.in1), repeat NX
times
2 4 5
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20070814/1aa4f9ef/attachment-0001.html
More information about the Wien
mailing list