[molpro-user] MOLPRO 2006.1 test failed for hcn_opttssl

[Shenggang Li]

I am using the 64-bit PGI compilers 6.0-8 on an AMD Opteron computer.
GA was built with the following command:

make TARGET=LINUX64 FC=pgf90 CC=pgcc COPT="-fastsse -B" FOPT=-fastsse

I used the following CONFIG file to build MOLPRO:

# MOLPRO CONFIG generated at Tue Jun  6 13:31:15 CDT 2006 with version 2006.1
#               for host n1, architecture unix unix-i8 unix-linux
unix-linux-x86_64
#
#  insert additional hosts before n1 in above line, if desired
#
ARCHITECTURE="unix unix-i8 unix-linux unix-linux-x86_64 mpp"



# Compilers ..
CC="cc -Dpgf90 -DI64 -m64"
FC="/usr/local/share/pgi/linux86-64/6.0/bin/pgf90 -pc 64 -i8 -Mcache_align "
F90="/usr/local/share/pgi/linux86-64/6.0/bin/pgf90 -pc 64 -i8 -Mcache_align "
# compiler command to be used only when linking molpro.exe .. eg mpxlf on IBM SP
LINKFC="/usr/local/share/pgi/linux86-64/6.0/bin/pgf90 -pc 64 -i8 -Mcache_align "
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="-fastsse"
# compiler explicit no optimisation
CDEF="-DSEEK=.001 -DSPEED=200000   -DLARGEFILES -DMPIGM_FORMAT=1
-DZLIB -DHAVE_INTTYPES_H   -DMA_ALLOC -DMOLPROC_PAR"
CNOPT=" "
COPT1="-O1"
COPT2="-O2"
FNOPT=" "
FOPT1="-O1"
FOPT2="-O2"
FOPT3="-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="mpp eaf lapack blas1 blas2 blas3"
# additional directories to be compiled in mpp case
MPPDIR="mpp"
SLATERDIR=""
# additional libraries and link options
LIBS="  -lz"
LINKOPT=" -fastsse -Bstatic"
# non-standard location of system libraries
LIBDIR="/usr/local/share/ga-4.0p/pgi-6.0-linux64-tcgmsg"
# GKS X-windows library
GKSLIB="-lgks0"
# BLAS library
BLASLIB="-L/usr/local/share/pgi/linux86-64/6.0/lib -lacml"
# LAPACK library
LAPACKLIB=""
# MPP?
MPP="1"
MPPX="0"
SLATER=0
WRAPPER="/usr/local/share/ga-4.0p/pgi-6.0-linux64-tcgmsg/parallel"
USE_MPI=""
USE_LAPI=""
USE_MYRINET=""
MPI_LIB=""
MPPNAME="tcgmsg"
ARCHNAME="x86_64"
MPITYPE=""
MPIBASEDIR=""
MYRINET_LIB=""
MYRINET_LINKPARS="-lpthread"
MPIGM_FORMAT="1"
USE_GIO="0"
USE_GATOOLS="0"
# files in src/ to be compiled without optimization
F77VERSION="pgf90 6.0-8 64-bit target on x86-64 Linux "
FORTVERSION="pgf6.0-8"
NO_OPT=""
F_OPT1="casvb/ci_cvb.f lx/coulomb.f local/opdom.f"
F_OPT2="Molcas/rotder.f"
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="/usr/local/share/molpro-2006.1/pgi-6.0-i8-tcgmsg-acml/bin"
INSTLIB="/usr/local/share/molpro-2006.1/pgi-6.0-i8-tcgmsg-acml/lib"
INSTHTML="/usr/local/share/molpro-2006.1/pgi-6.0-i8-tcgmsg-acml/www"
INSTCGI="/usr/local/share/molpro-2006.1/pgi-6.0-i8-tcgmsg-acml/www"
# makedepend configuration
MAKEDEPEND_OPTIONS=""
MODULE_SUFFIX="mod"
MODULE_FLAG="-I"
# non-default libraries
LIBDIR_tcgmsg=/usr/local/share/ga-4.0p/pgi-6.0-linux64-tcgmsg
BLASLIB_x86_64="-L/usr/local/share/pgi/linux86-64/6.0/lib -lacml"
WRAPPER_tcgmsg=/usr/local/share/ga-4.0p/pgi-6.0-linux64-tcgmsg/parallel
PARSE=parse-x86_64-unknown-linux-gnu-i8.o.gz

Test hcn_opttssl failed for both the non-patched version and at patch level 4:

**** PROBLEMS WITH TEST JOB hcn_opttssl.test
 ERRORS DETECTED. Max error:  energy=4.68497916D-08
**** For further information, look in the output file
testjobs/hcn_opttssl.errout
**** in the directory
make[1]: [hcn_opttssl.out] Error 1 (ignored)

Is this error significant?  Thanks a lot!

-- 
Shenggang Li

Shelby Hall L103A
Department of Chemistry
University of Alabama
Tuscaloosa, AL 35487-0336
Office: 205-348-4906

http://bama.ua.edu/~sli/fcf (FCF User Support Website)
http://bama.ua.edu/~sli/pople (Pople User Support Website)