[Wien] Wien2k parallel compilation

[Laurence Marks]

You have "some" incompatibiltiy between your openmpi libraries and
your compilation. A suggestion, which may (or not) help. Your openmpi
library is -I/usr/include/openmpi/1.2.4-gcc which implies that it was
compiled with gcc not ifort. What mpif90 are you using, one that calls
ifort or gfortran?

The options I use are (not openmpi though)
FOPT =  -FR -opt-mem-bandwidth2 -mp1 -prec_div -r8 -pc80 -fpconstant
-traceback -pad -align -O3 -ipo1 -xT -DINTEL_VML -thread -i-static
-fminshared
FPOPT = -FR -opt-mem-bandwidth2 -mp1 -prec_div -r8 -pc80 -fpconstant
-traceback -pad -align -O3 -ipo1 -xT -DINTEL_VML -i-static -fminshared
DParallel = '-DParallel'
FGEN = $(PARALLEL)
LDFLAGS = $(FOPT) -L/opt/intel/mkl/10.0.2.018/lib/em64t
LDFLAGS = -L/opt/intel/mkl/10.0.3.020/lib/em64t
R_LIBS = $(FOPT) -lmkl_lapack -lmkl_em64t -lmkl_core -liomp5 -pthread -static
C_LIBS = $(R_LIBS)
RP_LIBS = $(FPOPT) -lmkl_intel_lp64 -lmkl_scalapack_lp64
-lmkl_blacs_lp64 -lmkl_sequential -lmkl_core -liomp5 -pthread
-i-static


On Fri, Aug 1, 2008 at 1:41 PM, Sergio Yanuen Rodriguez
<srodriguez at physics.tamu.edu> wrote:
> Dear wien2k users:
>
> I sent a message a few days ago but nobody has responded so far, I am
> trying to compile wien2k in parallel on a intel core quad processor with
> fedora 8 and 8 GB in RAM but I am getting some errors. I am able to
> install and run the serial version. In my earlier email I was mixing the
> mkl libraries versions 9.X and 10.0.X but I already fix that
>
> My software is:
>
> Kernel version 2.6.25
> gcc version 4.1.2
> Intel Fortran compiler 10.1.015
> Intel MKL 10.0.1.014
> OpenMPI 1.2.4
> WIEN2k_08.2
>
> The compilation options are:
> Current settings:
>  O   Compiler options:        -FR -mp1 -w -prec_div -pc80 -pad -ip
> -DINTEL_VML -O3 -xW
>  L   Linker Flags:            $(FOPT) -L/opt/intel/mkl/10.0.1.014/lib/em64t
> -lpthread
>  P   Preprocessor flags       '-DParallel'
>  R   R_LIB (LAPACK+BLAS):     -L/opt/intel/mkl/10.0.1.014/lib/em64t
> -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lguide -lpthread
>
>   Current settings:
>     RP  RP_LIB(SCALAPACK+PBLAS): -L /opt/intel/mkl/10.0.1.014/lib/em64t
> -L/usr/lib64/openmpi/1.2.4-gcc -lmkl_intel_lp64 -lmkl_scalapack_lp64
> -lmkl_blacs_lp64 -lmpi_f90 -lmkl_lapack
>     FP  FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip
> -DINTEL_VML -traceback -I/usr/include/openmpi/1.2.4-gcc
> -I/usr/include/openmpi/1.2.4-gcc/64
>     MP  MPIRUN commando        : mpirun -np _NP_ -machinefile
>
> I am trying to compile lapw0 first and then when this is alright I will
> try to compile the whole program, lapw0 compiles something but then some
> errors appear, the errors I am getting are:
>
> modules.o: In function `parallel_mp_begend_':
> modules.F:(.text+0x328): undefined reference to `mpi_comm_split_'
> modules.o: In function `parallel_mp_init_parallel_':
> modules.F:(.text+0x447): undefined reference to `mpi_init_'
> modules.F:(.text+0x46b): undefined reference to `mpi_comm_size_'
> modules.F:(.text+0x48f): undefined reference to `mpi_comm_rank_'
> energy.o: In function `energy_':
> energy.F:(.text+0x46db): undefined reference to `mpi_allreduce_'
> energy.F:(.text+0x470d): undefined reference to `mpi_allreduce_'
> gtfnam.o: In function `gtfnam_':
> gtfnam.F:(.text+0x65): undefined reference to `mpi_bcast_'
> gtfnam.F:(.text+0x8f): undefined reference to `mpi_bcast_'
> lapw0.o: In function `MAIN__':
> lapw0.F:(.text+0xa77): undefined reference to `mpi_abort_'
> lapw0.F:(.text+0x7d89): undefined reference to `mpi_reduce_'
> lapw0.F:(.text+0x7e33): undefined reference to `mpi_send_'
> lapw0.F:(.text+0x93ce): undefined reference to `mpi_recv_'
> lapw0.F:(.text+0xb1e1): undefined reference to `mpi_send_'
> lapw0.F:(.text+0xb67b): undefined reference to `mpi_barrier_'
> lapw0.F:(.text+0xb687): undefined reference to `mpi_finalize_'
> lapw0.F:(.text+0xb770): undefined reference to `mpi_recv_'
> lapw0.F:(.text+0xdfba): undefined reference to `mpi_allreduce_'
> lapw0.F:(.text+0x11002): undefined reference to `mpi_recv_'
> lapw0.F:(.text+0x11d31): undefined reference to `mpi_send_'
> lapw0.F:(.text+0x11dcd): undefined reference to `mpi_address_'
> lapw0.F:(.text+0x11df4): undefined reference to `mpi_address_'
> lapw0.F:(.text+0x11e1b): undefined reference to `mpi_address_'
> lapw0.F:(.text+0x11e42): undefined reference to `mpi_address_'
> lapw0.F:(.text+0x11e69): undefined reference to `mpi_address_'
> lapw0.o:lapw0.F:(.text+0x11e90): more undefined references to
> `mpi_address_' follow
> lapw0.o: In function `MAIN__':
> lapw0.F:(.text+0x120ce): undefined reference to `mpi_type_struct_'
> lapw0.F:(.text+0x120e1): undefined reference to `mpi_type_commit_'
> lapw0.F:(.text+0x1218b): undefined reference to `mpi_send_'
> lapw0.F:(.text+0x121d7): undefined reference to `mpi_send_'
> lapw0.F:(.text+0x12234): undefined reference to `mpi_send_'
> lapw0.F:(.text+0x12280): undefined reference to `mpi_send_'
> lapw0.F:(.text+0x122dd): undefined reference to `mpi_send_'
> lapw0.o:lapw0.F:(.text+0x12329): more undefined references to `mpi_send_'
> follow
> lapw0.o: In function `MAIN__':
> lapw0.F:(.text+0x12538): undefined reference to `mpi_recv_'
> lapw0.F:(.text+0x1258b): undefined reference to `mpi_recv_'
> lapw0.F:(.text+0x125ef): undefined reference to `mpi_recv_'
> lapw0.F:(.text+0x12642): undefined reference to `mpi_recv_'
> lapw0.F:(.text+0x126a6): undefined reference to `mpi_recv_'
> lapw0.o:lapw0.F:(.text+0x126f9): more undefined references to `mpi_recv_'
> follow
> rean0.o: In function `rean0_':
> rean0.F:(.text+0x14d3): undefined reference to `mpi_allreduce_'
> make[1]: *** [lapw0_mpi] Error 1
> make[1]: Leaving directory `/root/WIEN/SRC_lapw0'
> make: *** [para] Error 2
>
> Any help is greatly appreciated
>
> Sergio Y. Rodriguez
> Physics Department
> Texas A&M University
>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED