<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">The situational problem with the
fftpack routine might be due to some inconsistency in the array
usage. Maybe Prof. Blaha can provide or confirm whether the fix
below works properly.<br>
<br>
Lines 392-294 in SRC_lapw0/fft_modules.F:<br>
<br>
real(kind=8) :: DWORK(:)<br>
complex(kind=8) :: CWORK(:)<br>
complex(kind=8) :: C(LDC1,LDC2,N3,2)<br>
<br>
Lines 21-22 in SRC_lapw0/vresp.F:<br>
<br>
DOUBLE PRECISION DWORK(:)<br>
COMPLEX*16 CWORK(:)<br>
<br>
It runs without error with the following changes.<br>
<br>
Lines 392-293 in SRC_lapw0/fft_modules.F:<br>
<br>
real(kind=8) DWORK(*)<br>
complex(kind=8) CWORK(*)<br>
<br>
"complex(kind=8) C(LDC1,LDC2,N3,2)" needed too?? <br>
<br>
Lines 21-22 in SRC_lapw0/vresp.F:<br>
<br>
DOUBLE PRECISION DWORK(*)<br>
COMPLEX*16 CWORK(*)<br>
<br>
as the subroutine in SRC_lapw0/fftpack_helpers.f has "DWORK(*)"<br>
<br>
On 8/23/2012 12:58 PM, Gavin Abo wrote:<br>
</div>
<blockquote cite="mid:50367D4B.4020806@crimson.ua.edu" type="cite">
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
<div class="moz-cite-prefix">I was able to reproduce the error
with your files when the fftpack routine is used in Wien2k
12.1. Ran a couple cycles, and the error did not appear when
fftw3 was used instead. So a possible solution may be to use
the fftw3 library.<br>
<br>
The fftw3 may be faster than the fftpack, so you probably want
to use it anyway. It should be easy to use the fftw3 on Debian.
fftw3 might already be installed or I believe you can install it
with:<br>
<br>
<b>apt-get install libfftw3-dev</b><br>
<br>
Open the Makefile in a text editor:<br>
<br>
<b>vi $WIENROOT/SRC_lapw0/Makefile</b><br>
<br>
Edit and save settings to use for sequential (non-mpi):<br>
<br>
FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML <b>-DFFTW3</b>
-traceback<br>
R_LIBS = -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread
-lmkl_core -openmp -lpthread<b> -lfftw3</b><br>
<br>
In $WIENROOT/SRC_lapw0:<br>
<br>
<b>make<br>
cp lapw0 ..<br>
</b><br>
As described in section 11.1.1 of the Wien2k 12.1 userguide, the
same can be done with lapw2. Instructions for using the
possible faster mkl-fftw3 for sequential (non-mpi) instead of
the above described fftw3 from a Debian repository is also
given.<br>
<br>
On 8/23/2012 8:06 AM, Luis Carlos Ogando Dacal wrote:<br>
</div>
<blockquote
cite="mid:CANpt3sjDwof+B19YFOAj=7ipttFs-jiAHr+2+uMQ9cSPq_ribg@mail.gmail.com"
type="cite">Dear Wien2k users and developers,
<div><br>
</div>
<div> I would like to report the same problem sent to the list
by Dr. Eitel Peltzer.</div>
<div> I am running WIEN2k_12.1 on a DELL Precision workstation
with two QuadCore Xeon processors and Debian Linux. It was
compiled using ifort 2011.3.174, icc and MKL. The compilation
options were:</div>
<div><br>
</div>
<div>
<div> O Compiler options: -FR -mp1 -w -prec_div -pc80
-pad -ip -DINTEL_VML -traceback</div>
<div> L Linker Flags: $(FOPT)
-L/opt/intel/composerxe-2011.3.174/mkl/lib/intel64 -pthread</div>
<div> P Preprocessor flags '-DParallel'</div>
<div> R R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp
-lpthread</div>
<div><br>
</div>
<div> I have followed section 4.5.9 of the Users Guide and
everything is 0K until the change of indxc to 28 in case.in0
and 50 in case.in0_grr. After this, the SCF cycle stops in
the second lapw0 run with the following error message: </div>
<div><br>
</div>
<div>
<div>hup: Command not found.</div>
<div> LAPW0 END</div>
<div>forrtl: severe (174): SIGSEGV, segmentation fault
occurred</div>
<div>Image PC Routine
Line Source </div>
<div>lapw0 000000000040505E c3fft_1_
119 fftpack_helpers.f</div>
<div>lapw0 0000000000412D5B fftpack_mp_c3fft_
397 fft_modules.F</div>
<div>lapw0 000000000047F4EC vresp_
106 vresp.F</div>
<div>lapw0 0000000000495769 xcpot3_
147 xcpot3.F</div>
<div>lapw0 000000000045C064 MAIN__
1935 lapw0.F</div>
<div>lapw0 0000000000403D6C Unknown
Unknown Unknown</div>
<div>libc.so.6 00002B1096C82C8D Unknown
Unknown Unknown</div>
<div>lapw0 0000000000403C69 Unknown
Unknown Unknown</div>
<div><br>
</div>
<div>> stop error</div>
</div>
<div><br>
</div>
<div><br>
</div>
<div> I am sending the case.struct and case.in0 files as
requested by Prof. Blaha. I have also saved the previous PBE
calculation and I can send it if necessary (8.5 MB).</div>
<div> Thanks in advance,</div>
<div> Luis Ogando</div>
<div></div>
</div>
</blockquote>
</blockquote>
<br>
</body>
</html>