Looks like you are using Wien2k 12.1.
Sequential Build
a) I see no "-DFFTW2" in your compiler options and "-lfftw" in your
R_LIB for fftw 2.1.5. So I assume you have used the patches to vresp.F
and fft_modules.F for the fftpack
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html].
b) Your sequential settings seem to be okay assuming you are using ifort
and mkl 11.0.074
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-February/012160.html].
Regarding "undefined reference to `vmlsetmode_'", I don't know why you
are getting this error. My guess is it might be an environmental
setting problem with a missing path for the mkl include directory
containing "mkl_vml.fi"
[http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05385.html].
MPI Parallel Build
c) As Prof. Blaha has said previously on the mailing list:
Once you installed and can run the sequential version, you can go on
with the mpi-version. But note: it makes sense only if you have a larger
cluster with infiniband network, or a "super-server" with shared memory
and at least 8 cores). We have a k-point parallel version, which does
not need mpi, but is perfect for a small cluster with a common NFS
filesystem.
If you have the necessary hardware described in c):
d) You should be using -DFFTW2, not -DFFTW3, in FPOPT and the path and
library in RP_LIBS for fftw 2.1.5.
e) For fftw 2.1.5, I assume you have applied the additional fix to
fft_modules.F
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-December/018007.html].
f) Regarding "gfortran: error: unrecognized option", you need to
recompile mpich-3.0.3 with ifort instead of gfortran.
On 4/17/2013 12:19 AM, wasim raja Mondal wrote:
Dear wien2k developer
I am installing wien2k in ubuntu 11.0 operating system. I chose ifort
and cc compiler. I have given also installed mpich-3.0.3 and fftw
2.1.5 in the system. I have compiled all the program and check the
error message in compile.msg for each program. I have found error in
12 SRC_* programe and other programe are successfully installed. For
example I giving one error file given below in the SRC_lapwo
programme... please help me.
ifort -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
-c ykav.f
...
ifort -o lapw0 cputim.o modules.o fftpack_helpers.o fft_modules.o
reallocate.o ainv.o am05_xscss.o b88.o blyp.o brj.o charg2.o charg3.o
charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o
cub_xc_back.o corlsd.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o dylm.o
efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o
exch.o exch17.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o gbass.o gcor.o
gea.o geaex.o getff1.o getfft.o gpoint.o gpointm.o grans.o gtfnam.o
hcth.o htbs.o ifflim.o kcis.o lapw0.o latgen.o multfc.o multsu.o
outerr.o pbea.o pbem.o pbe1.o pbe2.o pbesol.o poissn.o potfac.o
pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o rean1.o rean3.o rean4.o
rhopw.o rotate.o rotdef.o rpbe.o setff0.o setff1.o setfft.o setff2.o
seval.o sevald.o sevaldd.o sevali.o sevalin.o sicpbe.o
sicpbe_revtpss.o sicpbe_tpss.o sogga.o sphbes.o spline.o srolyl.o
stern.o sumfac.o suml.o SymmRot.o th1.o th2.o vpw91.o vresp.o vs98.o
vxc15.o vxc16.o vxc17.o vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o
vxi35a.o wc05.o workf1.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o
ylm.o W2kutils.o W2kinit.o vx_screened.o lyp.o vwn5.o -FR -mp1 -w
-prec_div -pc80 -pad -align -DINTEL_VML -traceback
-L/opt/intel/11.0/074/mkl/lib/em64t -pthread -i-static -lmkl_lapack
-lmkl -lguide
W2kinit.o: In function `w2kinit_':
W2kinit.F:(.text+0x133): undefined reference to `vmlsetmode_'
make[1]: *** [lapw0] Error 1
make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0'
make: *** [seq] Error 2
make: *** No rule to make target `complex'. Stop.
if [ -f .sequential ]; then \
rm -f .sequential modules.o fft_modules.o reallocate.o
energy.o getff1.o getfft.o gtfnam.o lapw0.o rean0.o rean3.o rean4.o
setff1.o setff2.o setfft.o xcpot1.o xcpot3.o eramps.o W2kinit.o *.mod; \
fi
touch .parallel
make PARALLEL='-DParallel' lapw0_mpi \
FORT=mpif90 FFLAGS=' -FR -mp1 -w -prec_div -pc80 -pad -align
-DINTEL_VML -traceback -DFFTW3 '-DParallel''
make[1]: Entering directory `/home/naushad/attem_install/SRC_lapw0'
mpif90 -FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
-DFFTW3 -DParallel -c modules.F
gfortran: error: unrecognized option '-prec_div'
gfortran: error: unrecognized option '-pc80'
gfortran: error: unrecognized option '-pad'
gfortran: error: unrecognized option '-align'
gfortran: error: unrecognized option '-traceback'
make[1]: *** [modules.o] Error 1
make[1]: Leaving directory `/home/naushad/attem_install/SRC_lapw0'
make: *** [para] Error 2
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST
at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
