[Wien] Wien2k Compilation on AMD Dual OpertonunderSuse9.2-64bit
Michael Gurnett
michael.gurnett at kau.se
Sat Oct 21 00:57:41 CEST 2006
in the version I (2.0.1) got mpiifort is located in the bin directory
mpirun is not a compiler.
Michael
On Fri, 2006-10-20 at 17:48 -0500, Nicholas Dimakis wrote:
> Hello
> Are you talking about the Intel MPI library 2.0 for Linux ? This comes with mpirun but not with mpiifort.
>
> Thank you
>
> Nikolaos Dimakis
> Assistant Professor
> Physics and Geology
> University of Texas-Pan American
>
>
>
> -----Original Message-----
> From: wien-bounces at zeus.theochem.tuwien.ac.at on behalf of Michael Gurnett
> Sent: Fri 10/20/2006 2:09 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Wien2k Compilation on AMD Dual OpertonunderSuse9.2-64bit
>
> comes with intels mpi package, and yes its free (well same deal as
> ifort)
>
> Michael
>
> On Thu, 2006-10-19 at 18:14 -0500, Nicholas Dimakis wrote:
> > Hi
> > Is Mpiifort a free compiler like ifort ?
> >
> > Thanks
> >
> > Nikolaos Dimakis
> > Assistant Professor
> > Physics and Geology
> > University of Texas-Pan American
> >
> >
> >
> > -----Original Message-----
> > From: wien-bounces at zeus.theochem.tuwien.ac.at on behalf of Michael Gurnett
> > Sent: Thu 10/19/2006 2:01 PM
> > To: A Mailing list for WIEN2k users
> > Subject: Re: [Wien] Wien2k Compilation on AMD Dual Operton under Suse9.2-64bit
> >
> > Your trying to compile with mpirun, you should be using mpiifort or
> > similar (this is the intel version).
> >
> > My options for the conroe are as follows
> >
> > current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -axT -DINTEL_VML
> > current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
> > current:LDFLAGS:$(FOPT) -L/opt/intel/cmkl/8.1.1/lib/em64t -i-static
> > -lguide_stats -lsvml -lpthread
> > current:DPARALLEL:'-DParallel'
> > current:R_LIBS:-L/opt/intel/cmkl/8.1.1/lib/em64t -lmkl_lapack64
> > -lmkl_em64t -lguide -lguide_stats -lpthread
> > current:RP_LIBS:-L/opt/intel/cmkl/8.1.1/lib/em64t -lmkl_scalapack
> > -lmkl_blacs_intelmpi20
> >
> > Hope this helps
> >
> > Michael
> >
> > On Thu, 2006-10-19 at 12:07 -0500, Nicholas Dimakis wrote:
> > > Hello
> > >
> > > I was able to solve the problem with the 32 bit/64 bit compiler issue by using the 64 bit ifort and the following options
> > >
> > >
> > > Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
> > > L Linker Flags: $(FOPT) -L/opt/intel/mkl80/lib/em64t -lpthread
> > > P Preprocessor flags '-DParallel'
> > > R R_LIB (LAPACK+BLAS): -lmkl_lapack64 -lmkl_em64t -lguide
> > >
> > >
> > > However I still have problems on MPI. My setting are
> > >
> > >
> > >
> > > RP RP_LIB(SCALAPACK+PBLAS): -L /usr/local/SCALAPACK -L /usr/local/BLACS/LIB -lpblas -lredist -ltools -lscalapack -lfblacs -lblacs -lmpi
> > > FP FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
> > > MP MPIRUN commando : mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
> > >
> > >
> > > Then I am trying to compile lapw0 and I get
> > >
> > > make PARALLEL='-DParallel' lapw0_mpi \
> > > FORT=mpirun FFLAGS=' -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML '-DParallel''
> > > make[1]: Entering directory `/home/user1/Wien2k/SRC_lapw0'
> > > mpirun -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DParallel -c modules.F
> > > Warning: Command line arguments for program should be given
> > > after the program name. Assuming that -mp1 is a
> > > command line argument for the program.
> > > Warning: Command line arguments for program should be given
> > > after the program name. Assuming that -w is a
> > > command line argument for the program.
> > > Warning: Command line arguments for program should be given
> > > after the program name. Assuming that -prec_div is a
> > > command line argument for the program.
> > > Warning: Command line arguments for program should be given
> > > after the program name. Assuming that -pc80 is a
> > > command line argument for the program.
> > > Warning: Command line arguments for program should be given
> > > after the program name. Assuming that -pad is a
> > > command line argument for the program.
> > > Warning: Command line arguments for program should be given
> > > after the program name. Assuming that -ip is a
> > > command line argument for the program.
> > > Warning: Command line arguments for program should be given
> > > after the program name. Assuming that -DINTEL_VML is a
> > > command line argument for the program.
> > > Warning: Command line arguments for program should be given
> > > after the program name. Assuming that -DParallel is a
> > > command line argument for the program.
> > > Warning: Command line arguments for program should be given
> > > after the program name. Assuming that -c is a
> > > command line argument for the program.
> > > Warning: Command line arguments for program should be given
> > > after the program name. Assuming that modules.F is a
> > > command line argument for the program.
> > > Missing: program name
> > > Program -FR either does not exist, is not
> > > executable, or is an erroneous argument to mpirun.
> > > make[1]: *** [modules.o] Error 1
> > > make[1]: Leaving directory `/home/user1/Wien2k/SRC_lapw0'
> > > make: *** [para] Error 2
> > >
> > >
> > > Thanks for your help
> > >
> > >
> > >
> > >
> > > Nikolaos Dimakis
> > > Assistant Professor
> > > Physics and Geology
> > > University of Texas-Pan American
> > >
> > >
> > >
> > > -----Original Message-----
> > > From: wien-bounces at zeus.theochem.tuwien.ac.at on behalf of Michael Gurnett
> > > Sent: Tue 10/17/2006 12:46 PM
> > > To: A Mailing list for WIEN2k users
> > > Subject: Re: [Wien] Wien2k Compilation on AMD Dual Operton under Suse 9.2-64 bit
> > >
> > > Seems to me your trying to compile 32bit code on a 64 bit machine
> > >
> > > Michael
> > >
> > > On Tue, 2006-10-17 at 11:54 -0500, Nicholas Dimakis wrote:
> > > > Hello
> > > >
> > > > I am new to Wien2k and I have problems on compiling the source code
> > > > for a dual AMD Opteron system under Suse 9.2
> > > >
> > > > Compiler is intel ifort9, mkl is installed under /opt/intel
> > > >
> > > > Compiler options: -FR -mp -w
> > > > Linker Flags: $(FOPT) -L/opt/intel/mkl80/lib/32 -static
> > > > Preprocessor flags '-DParallel'
> > > > R_LIB (LAPACK+BLAS): -lmkl_lapack -lmkl_ia32 -lguide -lpthread
> > > >
> > > > I used this info from a previous message on AMD Athlon Wien2k
> > > > installation.
> > > >
> > > > I get:
> > > >
> > > > ld: warning: i386:x86-64 architecture of input file `cputim.o' is
> > > > incompatible with i386 output
> > > >
> > > > and I get an error as
> > > >
> > > > ifort -o lapw0 cputim.o modules.o reallocate.o ainv.o blyp.o
> > > > charg2.o charg3.o charge.o chfac.o chslv.o corgga.ocub_xc_back.o
> > > > corlsd.o dlu.o drho.o dfxhpbe.o dylm.o efg.o energy.o errclr.o
> > > > errflg.o ev92.o ev92ex.o exch.o exch17.o exrevpbe.o fithi.o
> > > > fxhpbe.o gbass.o gcor.o gea.o geaex.o getfft.o getff1.o gpoint.o
> > > > grans.o gtfnam.o hcth.o ifflim.o kcis.o lapw0.o latgen.o multfc.o
> > > > multsu.o outerr.o pbe1.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o
> > > > readstruct.o rean0.o rean1.o rean3.o rean4.o rotate.o rotdef.o
> > > > setff0.o setff1.o setfft.o setff2.o seval.osevald.o sevaldd.o
> > > > sevali.o sevalin.o sicpbe.o sphbes.o spline.o srolyl.o stern.o
> > > > sumfac.o suml.o th1.o th2.o vpw91.o vresp.o vs98.o vxc15.o vxc16.o
> > > > vxc17.o vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o workf1.o
> > > > xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o zfft3d.o
> > > > sicpbe_tpss.o corpbe_tpss.o fx_tpss.o dfxtpss.o rhopw.o b88.o wc05.o
> > > > -FR -mp -w -L/opt/intel/mkl80/lib/32 -static
> > > > ld: warning: i386:x86-64 architecture of input file `cputim.o' is
> > > > incompatible with i386 output
> > > > make[1]: Leaving directory `/home/user1/Wien2k/SRC_lapw0'
> > > > make: *** No rule to make target `complex'. Stop.
> > > > if [ -f .sequential ]; then \
> > > > rm -f .sequential modules.o reallocate.o energy.o gtfnam.o
> > > > lapw0.o *.mod; \
> > > > fi
> > > > touch .parallel
> > > > make PARALLEL='-DParallel' lapw0_mpi \
> > > > FORT=ifort FFLAGS=' -FR -mp1 -w -prec_div -pc80 -pad -ip
> > > > -DINTEL_VML '-DParallel''
> > > > make[1]: Entering directory `/home/user1/Wien2k/SRC_lapw0'
> > > > ifort -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DParallel -c
> > > > modules.F
> > > > fortcom: Error: modules.F, line 19: Cannot open include file
> > > > 'mpif.h'
> > > > INCLUDE 'mpif.h'
> > > > ------------^
> > > > fortcom: Error: modules.F, line 42: Cannot open include file
> > > > 'mpif.h'
> > > > INCLUDE 'mpif.h'
> > > > ------------^
> > > > fortcom: Error: modules.F, line 20: This name does not have a type,
> > > > and must have an explicit type. [MPI_STATUS_SIZE]
> > > > ALLOCATE(statusmpi(MPI_STATUS_SIZE))
> > > > -----------------------^
> > > > fortcom: Error: modules.F, line 20: The highest data type rank
> > > > permitted is INTEGER(KIND=8). [MPI_STATUS_SIZE]
> > > > ALLOCATE(statusmpi(MPI_STATUS_SIZE))
> > > > -----------------------^
> > > > fortcom: Error: modules.F, line 22: This name does not have a type,
> > > > and must have an explicit type. [MPI_SUCCESS]
> > > > IF(ierr.NE.MPI_SUCCESS) THEN
> > > > ---------------^
> > > > fortcom: Error: modules.F, line 26: This name does not have a type,
> > > > and must have an explicit type. [MPI_COMM_WORLD]
> > > > CALL MPI_COMM_SIZE( MPI_COMM_WORLD, npe, ierr)
> > > > ------------------------^
> > > > fortcom: Error: modules.F, line 44: This name does not have a type,
> > > > and must have an explicit type. [MPI_UNDEFINED]
> > > > icolor1=MPI_UNDEFINED
> > > > ------------^
> > > > compilation aborted for modules.F (code 1)
> > > >
> > > >
> > > > Thank you for your help
> > > >
> > > >
> > > >
> > > > Nikolaos Dimakis
> > > > Assistant Professor
> > > > Physics and Geology
> > > > University of Texas-Pan American
> > > >
> > > >
> > > >
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