[Wien] Installation error in parallel mode of wien2k_13

[Mamta Chauhan]

Dear Users,

I am installing wien2k_13 in parallel mode on ubuntu 10.04. For compilation
I used gfortran and gcc options. other options selected were as follows

Recommended options for system linuxgfortran are:
     Compiler options:        -ffree-form -O2 -ffree-line-length-none
     Linker Flags:            $(FOPT) -L../SRC_lib
     Preprocessor flags:      '-DParallel'
     R_LIB (LAPACK+BLAS):     -llapack_lapw -lblas_lapw -llapack_lapw
-lblas_lapw

Current settings:
 O   Compiler options:        -ffree-form -O2 -ffree-line-length-none
 F   FFTW options:            -DFFTW2 -I/usr/include
 L   Linker Flags:            $(FOPT) -L../SRC_lib
 P   Preprocessor flags       '-DParallel'
 R   R_LIB (LAPACK+BLAS):     -llapack_lapw -lblas_lapw -lblas -llapack
 FL  FFTW_LIBS:               -lfftw_mpi -lfftw -L/usr/lib
 S   Save and Quit
 Q   Quit abandon changes

Selection: P


   **********************************
   *  Configure parallel execution  *
   **********************************

   These options are stored in   parallel_options  of WIENROOT
   You can change them later also manually.

   Do you use ONLY a shared memory parallel architecture (ONE single
multi-core
   node)  ?


   On shared memory system it is normally better to start jobs in the
   background rather than using remote commands. If you select a shared
memory
   system WIEN will by default not use remote shell commands
   (USE_REMOTE and MPI_REMOTE = 0 in parallel_options)
   and set the default granularity to 1.

   You still can override this default granularity in your .machines file.

   You may also set a specific TASKSET command to bind your executables
   to a specific core on multicore machines.
  Shared Memory Architecture? (y/N):y
  Do you know/need a command to bind your jobs to specific nodes ?
  (like taskset -c). Enter N / your_specific_command: n

   ********************************************************
   Do you have MPI, Scalapack and FFTW installed and intend to run
   finegrained parallel?

   This is useful only for BIG cases (50 atoms and more / unit cell)
   and your HARDWARE has at least 16 cores (or is a cluster with Infiniband)
   You need to KNOW details about your installed  MPI and FFTW )

   (y/n) y
     Recommended setting for parallel f90 compiler: mpif90
     Current selection:

     Your compiler: mpif90


 Finding the required fftw2/3 mpi-files in /usr and /opt ....

could not find fftw3 ....
/usr/lib/libfftw_mpi.a
Your present FFTW choice is: FFTW2
Please specify whether you want to use FFTW3 (default) or FFTW2  (FFTW3 /
FFTW2): FFTW2
Present FFTWpath is: /usr
Please specify the ROOT-path of your FFTW installation (like /opt/fftw3):

Your FFTW_LIBS are: -lfftw_mpi -lfftw -L/usr/lib
Your FFTW_OPT are : -DFFTW2 -I/usr/include

is this correct? enter Y (default) or n: y

   You need to specify MPI and Scalapack libraries in         RP_LIBS,
                       options for parallel compilation in    FPOPT
                       how to run mpi jobs              in    MPIRUN
   (during execution _NP_ will be substituted by the "number of processors"
                     _EXEC_                   by the "executable"
                 and _HOSTS_                  by the machines filename)

   Recommended options for system linuxgfortran are:

         RP_LIB(SCALAPACK+PBLAS): -L/usr/local/SCALAPACK
-L/usr/local/BLACS/LIB -lpblas -lredist -ltools -lscalapack -lfblacs
-lblacs -lmpi
         FPOPT(par.comp.options): -ffree-form -O2 -ffree-line-length-none
         MPIRUN commando        : mpirun -np _NP_ -machinefile _HOSTS_
_EXEC_

   Current settings:

         FFTW_LIB + FFTW_OPT    : -lfftw_mpi -lfftw -L/usr/lib  +  -DFFTW2
-I/usr/include (already set)
     RP  RP_LIB(SCALAPACK+PBLAS): -L/usr/local/SCALAPACK
-L/usr/local/BLACS/LIB -lpblas -lredist -ltools -lscalapack -lfblacs
-lblacs -lmpi
     FP  FPOPT(par.comp.options): -ffree-form -O2 -ffree-line-length-none
     MP  MPIRUN commando        : mpirun -np _NP_ -machinefile _HOSTS_
_EXEC_

     S   Save and Quit
     Q   Quit abandon changes

     To change an item select option.

After compilation I got following errors.

Compile time errors (if any) were:
SRC_IRelast/compile.msg:Error: Old-style type declaration REAL*16 not
supported at (1)
SRC_IRelast/compile.msg:make: *** [TWS.o] Error 1
SRC_Tmaker/compile.msg:Error: Nonnegative width required in format string
at (1)
SRC_Tmaker/compile.msg:Error: Nonnegative width required in format string
at (1)
SRC_Tmaker/compile.msg:Error: FORMAT label 1025 at (1) not defined
SRC_Tmaker/compile.msg:Error: FORMAT label 1025 at (1) not defined
SRC_Tmaker/compile.msg:Error: FORMAT label 1007 at (1) not defined
SRC_Tmaker/compile.msg:Error: FORMAT label 1007 at (1) not defined
SRC_Tmaker/compile.msg:make: *** [Tmaker.o] Error 1
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:Error: Logicals at (1) must be compared with .eqv.
instead of .eq.
SRC_lapw0/compile.msg:make[1]: *** [pwxad5.o] Error 1
SRC_lapw0/compile.msg:make: *** [seq] Error 2
SRC_lapw0/compile.msg:Error: Logicals at (1) must be compared with .eqv.
instead of .eq.
SRC_lapw0/compile.msg:make[1]: *** [pwxad5.o] 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
SRC_lapwso/compile.msg:Error: IF clause at (1) requires a scalar LOGICAL
expression
SRC_lapwso/compile.msg:make[1]: *** [modules.o] Error 1
SRC_lapwso/compile.msg:make: *** [para] Error 2
SRC_nmr/compile.msg:make[1]: *** [nmr_mpi] Error 1
SRC_nmr/compile.msg:make: *** [rp] Error 2
SRC_nmr/compile.msg:make[1]: *** [nmrc_mpi] Error 1
SRC_nmr/compile.msg:make: *** [cp] Error 2

I checked the compile.msg file for example of hf folder I got the found

..........
......
mpif90  -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 -ffree-form -O2 -ffree-line-length-none -DFFTW2
-I/usr/include -L../SRC_lib -lfftw_mpi -L/usr/local/SCALAPACK
-L/usr/local/BLACS/LIB -lpblas -lredist -ltools -lscalapack -lfblacs
-lblacs -lmpi
/usr/bin/ld: cannot find -lpblas
collect2: ld returned 1 exit status
make[1]: *** [hfc_mpi] Error 1
make[1]: Leaving directory `/home/sosfizix/wien2k/SRC_hf'
make: *** [cp] Error 2

please suggest me whats wrong is there.

Regards
Mamta
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20141204/d3418a39/attachment.html>