[Wien] Wien2k parallel compilation
Laurence Marks
L-marks at northwestern.edu
Thu Aug 7 22:34:14 CEST 2008
Sorry, I've never used openmpi
On Thu, Aug 7, 2008 at 2:40 PM, Sergio Yanuen Rodriguez
<srodriguez at physics.tamu.edu> wrote:
> Dear Laurence
>
> do you still know what were your settings when you were using openmpi? I
> am still getting the same errors, maybe I am missing some of the flags or
> something. I already recompile openmpi with gcc+ifort but it didn't work.
>
> Thank you
>
> Sergio Y. Rodriguez
> Physics Department
> Texas A&M University
>
>
>
>> 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
>>>>
>>>>
>>>
>>>
>>> _______________________________________________
>>> 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
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