[Wien] Wien2k parallel compilation

Sat Aug 2 15:50:55 CEST 2008

I don't think just changing mpif90 to ifort from gfortran (which might
be what you did) will work, you probably need to compile with ifort.

For reference, I believe that for whatever reason you are not finding
the mpi_init etc routines in openmpi. This probably has to do with the
wrong number of "_" added at the end of the subroutine names. I have
used mpich1 in the past compiled with gcc+ifort (icc+ifort is
problematic) and currently use mvapich which seems to be better.

On Fri, Aug 1, 2008 at 6:25 PM, Sergio Yanuen Rodriguez
<srodriguez at physics.tamu.edu> wrote:
> 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
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>
>
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-- 
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