Dear wien2k users, I am to try to compile the last version of wien2k, 14.2,
with intel composer 2011.2.137. The compilation it is ok to shared library
and in that case I am using that options:
current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io
current:FPOP
Try the Intel link advisor settings [
https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor
]. In other words, try changing R_LIBS to:
current:R_LIBS:$(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a
-Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a
$(MKLROOT)/lib/inte
Sorry, there is a mistake in my previous post. The "-Wl,--end-group"
should go after libmkl_core.a. The corrected settings are given below:
current:R_LIBS:$(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a
-Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a
$(MKLROOT)/lib/intel64/libmkl_i
Dear Gavin, first of all, thanks a lot for the help. I follow yours
suggestions and this is the config of Makefile for lapw1 (please, just look
at R_LIBS):
SHELL = /bin/sh
FC = ifort
MPF = mpif90
CC = cc
FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-I$(MKLROOT)/include/intel
Regarding the error:
atpar_tmp_.F:(.text+0x157e): undefined reference to `outwinb_'
It looks like you are missing the outwinb object file (outwinb.o) in the
link stage.
Check in the SRC_lapw1 directory. Do you have outwinb.f? After you
compile, does it create outwinb.o?
On 5/21/2015 12:4
Dear Gavin, is I fixed my mistake and now it is works. Thanks a lot. But
now I still have another issue, I am trying to use the init_lapw with -bath
key, like this:
init_lapw -b -vxc 13 -ecut -6.0 -rkmax 7.0 -numk 1000. The last switch is
about kgen program. Then I got that message:
LSTART ENDS
WA
Regarding "WARNING: R0=0.000100 for atom -1 Z= 83.00 too big. Use
0.5", if you want to remove this warning, create/load and save
case.struct with StructGen so that it generates R0=0.5000 for Atom 1
or you could edit case.struct in a text editor and change R0=0.0001
to R0=0.500
Dear Gavin, more one time, thanks a lot for the great help. Yes, I am using
rocks and I didn't knew about the kgen.py. I fix the problem in a soft way:
I change the line 494 in init_lapw to kgen_lapw, where kgen_lapw is a soft
link to kgen. It's works very well.
Best regards,
Nilton
2015-05-22 22:
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