[Wien] The correct choice of mkl libraries to compile wien2k

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

Re: [Wien] The correct choice of mkl libraries to compile wien2k

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

Re: [Wien] The correct choice of mkl libraries to compile wien2k

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

Re: [Wien] The correct choice of mkl libraries to compile wien2k

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

Re: [Wien] The correct choice of mkl libraries to compile wien2k

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

Re: [Wien] The correct choice of mkl libraries to compile wien2k

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

Re: [Wien] The correct choice of mkl libraries to compile wien2k

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

Re: [Wien] The correct choice of mkl libraries to compile wien2k

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: