[Wien] installation problem in parallel mode_Wien2k_13

[Gavin Abo]

The "ld: cannot find -lfftw3_mpi" means that the linker cannot find the 
mpi fftw3 library file (libfftw3_mpi.a).  It looks like your settings in 
"SRC_hf/compile.msg" do not match the shown settings in siteconfig.  Try 
adjusting your settings in siteconfig so that "-L/opt/local/fftw3/lib/" 
appears in front of "-lfftw3_mpi" in your "SRC_hf/compile.msg" when you 
compile.

Also, change your settings so that you are using the lp64 libraries 
instead of the ilp64 ones as shown in your "SRC_hf/compile.msg" (like 
-lmkl_blacs_ilp64).  As far as I know, Wien2k does not currently support 
ilp64, such that you would run into errors like others have experienced 
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08707.html].

On 6/9/2014 9:37 AM, Nathalie Soto Yamile wrote:
> Dear Prof Gavin Abo
>
> I have tried to do what you suggested ; my options now are :
>
>  Finding the required fftw2/3 mpi-files in /usr and /opt ....
>  /opt/local/fftw3/lib/libfftw3_mpi.a
> could not find fftw ....
> Your present FFTW choice is: FFTW3
> Please specify whether you want to use FFTW3 (default) or FFTW2  
> (FFTW3 / FFTW2): FFTW3
> Present FFTWpath is: /opt/local/fftw3
> Please specify the ROOT-path of your FFTW installation (like 
> /opt/fftw3): /opt/local/fftw3
>
> Your FFTW_LIBS are: -lfftw3_mpi -lfftw3 -L/opt/local/fftw3/lib
> Your FFTW_OPT are : -DFFTW3 -I/opt/local/fftw3/include
>
> FFTW_LIB + FFTW_OPT    : -lfftw3_mpi -lfftw3 -L/opt/local/fftw3/lib  
> +  -DFFTW3 -I/opt/local/fftw3/include (already set)
>      RP  RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 
> -lmkl_blacs_lp64 $(R_LIBS)
> FP FPOPT(par.comp.options): $(FOPT)
>      MP MPIRUN commando        : mpirun -np _NP_ -machinefile _HOSTS_ 
> _EXEC_
>
> after compilation i get:
>
> Compile time errors (if any) were:
> SRC_dstart/compile.msg:make[1]: *** [dstart_mpi] Error 1
> SRC_dstart/compile.msg:make: *** [para] Error 2
> SRC_hf/compile.msg:make[1]: *** [hf_mpi] Error 1
> SRC_hf/compile.msg:make: *** [rp] Error 2
> SRC_hf/compile.msg:make[1]: *** [hfc_mpi] Error 1
> SRC_hf/compile.msg:make: *** [cp] Error 2
> SRC_lapw0/compile.msg:make[1]: *** [lapw0_mpi] Error 1
> SRC_lapw0/compile.msg:make: *** [para] Error 2
> SRC_lapw1/compile.msg:make[1]: *** [lapw1_mpi] Error 1
> SRC_lapw1/compile.msg:make: *** [rp] Error 2
> SRC_lapw1/compile.msg:make[1]: *** [lapw1c_mpi] Error 1
> SRC_lapw1/compile.msg:make: *** [cp] Error 2
> SRC_lapw2/compile.msg:make[1]: *** [lapw2_mpi] Error 1
> SRC_lapw2/compile.msg:make: *** [rp] Error 2
> SRC_lapw2/compile.msg:make[1]: *** [lapw2c_mpi] Error 1
> SRC_lapw2/compile.msg:make: *** [cp] Error 2
>
> and when i look at the filles ( hf for example ) :
> ..........
> ...............mpiifort  -o ./hfc_mpi abc.o add_hvxhfvc.o 
> add_hvxsl_int.o add_hvxsl_sph.o atpar.o c3fft.o calc_abc_hf.o 
> calc_abc_sl.o calc_cnk.o calc_exhf.o calc_exhfcc.o calc_exhfvc.o 
> calc_exhfvv.o calc_gaunt.o calc_gaunt_vxsl.o calc_h.o calc_ifflim.o 
> calc_indices.o calc_overlap_sph.o calc_rhovalvxsl.o calc_tdde.o 
> calc_tddh.o calc_theta.o calc_ucuchucuc.o calc_uu.o calc_uuchucu.o 
> calc_uuchucuh.o calc_uuguu.o calc_uuguuh.o calc_uui.o calc_uuih.o 
> calc_uvxslug.o calc_vxsltheta.o cbcomb.o charg2.o charg3.o charge.o 
> cputim.o create_stars.o dergl.o diracout.o dvbes1.o errclr.o errflg.o 
> fftw_seq.o gaunt.o getfft.o gtfnam.o hf.o ifflim.o inouh.o inth.o 
> latgen.o lomain.o make_alms.o modules.o msbi.o msbj.o msbk.o notri.o 
> opnfs.o order_cnk.o outerr.o outwin.o ph.o read_cnk.o read_input.o 
> read_rhoval.o read_struct.o read_uc.o read_vxsl.o read_weight.o 
> rint13.o rotate.o rotdef.o setfft.o sphbes.o sphi.o sphk.o stern.o 
> t3j.o t3j0.o W2kinit.o W2kutils.o ylm.o -w90 -FR -O3 -mp1 -w -prec_div 
> -pad -align -DINTEL_VML -traceback -I/opt/intel/mkl/lib/intel64 
> -I/opt/intel/mkl/include -I/usr/local/include 
> -I/opt/intel/mkl/include/fftw -DFFTW3 -I/opt/local/fftw3/include 
> -L/opt/intel/composer_xe_2013.5.192/mkl/lib/ -pthread -lfftw3_mpi 
> -lmkl_scalapack_ilp64 -lmkl_blacs_ilp64 -L/opt/intel/impi/4.1.3/lib64/ 
> -lmpi
>
> ld: cannot find -lfftw3_mpi
>
> make[1]: *** [hfc_mpi] Error 1
> make[1]: Leaving directory `/home/lpat/Documents/wien2k/SRC_hf'
> make: *** [cp] Error 2
>
> Now the error : ld: cannot find -lfftw have despaired .
>
> please help me .
>
>
>
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