[Wien] Wien2k Compilation on AMD Dual Operton under Suse9.2-64bit
Nicholas Dimakis
dimakis at husky.panam.edu
Thu Oct 19 19:07:33 CEST 2006
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
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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