[molpro-user] Molpro2006.1 with MKL

[Jyh-Shyong]

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