[molpro-user] Molpro2006.1 with MKL

[Jyh-Shyong]

Dear Molpro users,

Sorry, please discard my previous message, my problem has been solved.
There were some corruptions in my source files.

I have compiled Molpro2006.1 on our Woodcrest cluster with Intel 9.1.045
compiler,
MKL 9.0 library. The GA library was built with Voltaire infiniband MPI.

Regards

Jyh-Shyong Ho, Ph.D.
Research Scientist
National Center for High Performance Computing
Hsinchu, Taiwan, ROC


Jyh-Shyong 提到:
> Dear Molpro users,
>
> I have some problem in building Molpro 2006.1 with MKL library, perhaps
> someone
> can provide me some help?
>
> Here is my CONFIG file:
>
>
> --------------------------------------------------------------------------------------------------------
> ARCHITECTURE="unix unix-i8 unix-linux unix-linux-x86_64"
> # Compilers ..
> CC="gcc -Difc -DI64 -m64"
> FC="/opt/intel/fce/9.1.045/bin/ifort -pc 64 -auto -autodouble -Vaxlib -i8"
> F90="/opt/intel/fce/9.1.045/bin/ifort -pc 64 -auto -autodouble -Vaxlib -i8"
> # compiler command to be used only when linking molpro.exe .. eg mpxlf
> on IBM SP
> LINKFC="/opt/intel/fce/9.1.045/bin/ifort -pc 64 -auto -autodouble
> -Vaxlib -i8"
> YACC="bison -b y"
> ARFLAGS="-r"
> PERL="1"
> PERLEXE="/usr/bin/perl"
> PERLVERSION="5.008003"
> # C defines
> # nb SEEK is disk seek speed in seconds
> # SPEED is disk transfer rate in 8 bytes/second
> # compiler optimisation
> COPT="-O3"
> FOPT="-w -O3"
> # compiler explicit no optimisation
> CDEF="-DSEEK=.001 -DSPEED=200000 -DLARGEFILES -DZLIB -DHAVE_INTTYPES_H "
> CNOPT=" "
> COPT1="-O1"
> COPT2="-O2"
> FNOPT="-O0"
> FOPT1="-w -O1"
> FOPT2="-w -O2"
> FOPT3="-w -O3"
> # compiler debug flag
> CDEBUG="-g"
> FDEBUG="-g"
> # static variables
> FSTATIC=" "
> # 64-bit integers
> FI64=" "
> # profiling
> FPROFILE="-p"
> CPROFILE="-p"
> # additional pre-processor flags
> FTCFLAGS="lapack"
> # additional directories to be compiled in mpp case
> MPPDIR=""
> SLATERDIR=""
> # additional libraries and link options
> LIBS=" -lz"
> LINKOPT="-Wl,-rpath,/opt/intel/fce/9.1.045/lib"
> # non-standard location of system libraries
> LIBDIR=""
> # GKS X-windows library
> GKSLIB="-lgks0"
> # BLAS library
> BLASLIB="-L/opt/intel/cmkl/9.0/lib/em64t: -lmkl_blas95:
> -W1,-rpath,/opt/intel/cmkl/9.0/lib/em64t"
> # LAPACK library
> LAPACKLIB="-L/opt/intel/cmkl/9.0/lib/em64t: -lmkl_lapack95:
> -W1,-rpath,/opt/intel/cmkl/9.0/lib/em64t"
> # MPP?
> MPP="0"
> MPPX="0"
> SLATER=0
> WRAPPER=""
> USE_MPI=""
> USE_LAPI=""
> USE_MYRINET=""
> MPI_LIB=""
> MPPNAME=""
> ARCHNAME="x86_64"
> MPITYPE=""
> MPIBASEDIR=""
> MYRINET_LIB=""
> MYRINET_LINKPARS=""
> MPIGM_FORMAT="1"
> USE_GIO="0"
> USE_GATOOLS="0"
> # files in src/ to be compiled without optimization
> F77VERSION="Intel(R) Fortran Compiler for Intel(R) EM64T-based
> applications, Version 9.1 Build 20070320 Package ID: l_fc_c_9.1.045"
> FORTVERSION="ifort9.1"
> NO_OPT="blas/lapack0.f"
> F_OPT1=" "
> F_OPT2=" "
> F_OPT3=" "
> C_OPT1=" "
> C_OPT2=" "
> # ranlib command (if not needed, true)
> RANLIB="true"
> # ls command to get user and group
> LSFULL="ls -l"
> # cp -p if it exists, else cp
> CP="cp -p"
> # tar command
> TAR="tar"
> # awk command
> AWK="awk"
> # strip command
> STRIP="strip"
> # installation directories
> INSTBIN="/package/chem/molpro/bin"
> INSTLIB="/package/chem/molpro/lib"
> INSTHTML="/u1/chem/public_html/molpro/molpro2006.1"
> INSTCGI="/u1/chem/public_html/molpro/molpro2006.1"
> # makedepend configuration
> MAKEDEPEND_OPTIONS=""
> MODULE_SUFFIX="mod"
> MODULE_FLAG="-I"
> # non-default libraries
> LAPACKLIB_x86_64="/opt/intel/cmkl/9.0/lib/em64t/libmkl_lapack95.a"
> PARSE=parse-x86_64-unknown-linux-gnu-i8.o.gz
> ------------------------------------------------------------------------------------------------------------------------------------
>
> The compilation failed with these error message:
>
> ...
> Updating ../lib/libmolpro.a
> make[2]: Entering directory `/package/chem/workdir/molpro2006.1/src'
> ar -r ../lib/libmolpro.a licence.o ;\
> true ../lib/libmolpro.a
> make[2]: Leaving directory `/package/chem/workdir/molpro2006.1/src'
> make[1]: Leaving directory `/package/chem/workdir/molpro2006.1/src'
> link date: 10 Jul 2007 11:13:03 ; version: 2006.1
> Patch level: 110
> libmkl_lapack95.a.f: compiling ...
> /package/chem/workdir/molpro2006.1/bin/ftn: line 138:
> libmkl_lapack95.a.log: Permission denied
> /package/chem/workdir/molpro2006.1/bin/ftn: line 1:
> libmkl_lapack95.a.log: Permission denied
> failed:
> cat: libmkl_lapack95.a.log: No such file or directory
> link failed
> cat:
> /package/chem/workdir/molpro2006.1/bin/molpros_2006_1_i8_x86_64.exe.log:
> No such file or directory
> make: *** [bin/molpros_2006_1_i8_x86_64.exe] Error 1
>
>
> I have no idea why the installer tried to compile libmkl_lapack95.a.f. I
> also tried libmkl_em64t.a (for blas) and
> libmkl_lapack.a (for lapack), I always got the similar errors. Something
> must be wrong in my CONFIG file.
>
> Thanks
>
> Jyh-Shyong Ho, Ph.D.
> Reseach Scientist
> National Center for High Performance Computing
> Hsinchu, Taiwan, ROC
>
>
>
>