[Wien] Error in installing Wien2K (MPI parallel version)

[Nandan Tandon]

Dear All,

 I am trying to install Wien2K on our new cluster. I am able to install
 and run the serial and and the k-point parallel version, but getting
 error while compilation of the MPI version.

 My software and hardware configuration is as below:

 Hardware:

 2 * Dell 1950 ( Intel Dual Quad core, 8GB  of RAM, 73 * 2 HDD)

 1 * Dell MD1000 Storage box with 1.2 TB of Space.

 Software:

 OS:   RHEL 4U5 ES

 Kernel version: 2.6.9-55.ELsmp

 Compiler:  Intel compiler 10.1.015 ( C and FORTRAN), Intel MKL 10.0.14

 MPI communication: OpenMPI-1.2.6

 WIEN2K version: WIEN2k_08.2 (Release 21/4/2008)

 The /etc/bashrc  is configured as below:

 PATH=/apps/intel/cce/10.1.015/bin:/apps/intel/fce/10.1.015/bin:$PATH

 LD_LIBRARY_PATH=/apps/intel/mkl/10.0.1.014/lib/em64t:/apps/intel/cce/10.1.015/lib:/apps/intel/fce/10.1.015/lib

 LD_INCLUDE_PATH=/apps/intel/cce/10.1.015/include:/apps/intel/fce/10.1.015/include:/apps/intel/mkl/10.0.1.014/include:/usr/include/octave-2.1.57/octave/

 export PATH

 export LD_LIBRARY_PATH

 export LD_INCLUDE_PATH

 The compilation OPTIONS are as follows:
 current:FOPT:-FR -O2
 current:FPOPT:-FR
 current:LDFLAGS:-L/apps/intel/mkl/10.0.1.014/lib/em64t -lpthread
 current:DPARALLEL:'-DParallel'
 current:R_LIBS:-lmkl_lapack -lmkl_core -lmkl_em64t -lguide -pthread
 current:RP_LIBS:-L /apps/intel/mkl/10.0.1.014/lib/em64t/
 -lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64
 -lmkl_sequential -lmpi_f90
 current:MPIRUN:

 The HOME directory is shared from the master machine and the
 authentication mechanism is NIS, the login mechanism between the
 machines is SSH ( which is configured as Password-less for users).

 I have gone through the document for installation in parallel mode and
 done all the things that are required. I am getting the following
 error while installing the software:
 The mpi executables for lapw0_mpi and lapw2_mpi are created but
 lapw1_mpi gives some
 erros

 The error message in the compile.msg file in lapw1 are as follows:

 /apps/intel/fce/10.1.015/lib/libimf.so: warning: warning: feupdateenv
 is not implemented and will always fail
 modules.o(.text+0x5334): In function `matrices_mp_init_matrices_':
 : undefined reference to `blacs_gridinfo_'
 modules.o(.text+0x5393): In function `matrices_mp_init_matrices_':
 : undefined reference to `blacs_gridinfo_'
 modules.o(.text+0x663a): In function `parallel_mp_init_parallelmatrices_':
 : undefined reference to `blacs_gridinfo_'
 modules.o(.text+0x669a): In function `parallel_mp_init_parallelmatrices_':
 : undefined reference to `blacs_gridinfo_'
 pzheevx16.o(.text+0x87): In function `pzheevx16_':
 : undefined reference to `blacs_gridinfo_'
 pzheevx16.o(.text+0x986): In function `pzheevx16_':
 : undefined reference to `dgebs2d_'

I can send the compile.msg file if required.

 Any help is appreciated.
 --
 Thanks and regards,


 Nandan.