[Wien] Wien2k parallel compilation

Sat Aug 2 01:25:11 CEST 2008

Dear Laurence

Thanks for your suggestion the mpif90 was configured for gfortran instead
of ifort, I already fixed that, but the same errors keep appearing.

Also I want to ask you what are you using mpich1?  Maybe I need to switch
from openmpi to mpich.

Thanks for your help

Sergio Y. Rodriguez
Physics Department
Texas A&M Unversity

> 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
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