[Wien] unaligned access

[Shunli Shang]

Dear Prof. P.Blaha and Wien users,

I installed the wien2k code (successfully?) in a SGI supercomputer. There
are no error messages during the compiling process, and results for TiC case
is correct. But, the unaligned access messages appeared in lapw1 when I ran
the TiC case. Could you please tell me how to fix the unaligned faults?

Details of SGI computer:
Computer:             SGI Altix 3700 system (Intel Itanium-2 CPU)
Operating system:  RedHat Linux
Compiler:              efc: the Intel Fortran compiler
Libraries:               MKL: Numerical software from INTEL

Compile settings for wien2k:
O   Compiler options:    -FR -mp -w -O3 -g
L   Linker Flags:            -openmp -Vaxlib
P   Preprocessor flags     '-DParallel'
R   R_LIB (LAPACK+BLAS):     -lmkl_lapack -lmkl_itp -lmkl_vml_itp

When I run the TiC case, the following messages appear:
lapw1(26213): unaligned access to 0x2000000000e8b048, ip=0x400000000000d780
lapw1(26213): unaligned access to 0x2000000000ebf048,  ip=0x400000000000d781
lapw1(26213): unaligned access to 0x2000000000e8b018, ip=0x400000000000d7a0
lapw1(26213): unaligned access to 0x2000000000ebf018,  ip=0x400000000000d7a1

Using the gdb command, I found the unaligned faults are located in lines 261
and 262 of atpar.f  (SRC_lapw1)
0x400000000000d780 is in atpar (atpar.f:261).
0x400000000000d7a0 is in atpar (atpar.f:261).
0x400000000000d781 is in atpar (atpar.f:262).
0x400000000000d7a1 is in atpar (atpar.f:262).

------in atpar.f-------
256     !
257                 CALL RINT13(CFEIN1,CFEIN2,A,B,AE,BE,CROSS,JATOM)
258                 TRY = -CROSS
259                 IF (TRY .LT. -0.05D+0) WRITE (6,6070) L, TRY, OVLP
260                 DO 130 M = 1, JRI
261                    AE(M) = AE(M) + TRY*A(M)
262                    BE(M) = BE(M) + TRY*B(M)
263      130        CONTINUE
264                 PE(J,JATOM) = UVE + TRY*P(J,JATOM)
265                 DPE(J,JATOM) = DUVE + TRY*DP(J,JATOM)
--------------------

Thanks for your help!

Best regards,
Shunli

********************************************************
Dr. Shunli Shang
Laboratory of Materials Science
Delft University of Technology
Rotterdamseweg 137, 2628AL, Delft
The Netherlands
Tel:  +31-15-278 8397
Fax: +31-15-278 6730