Compiling M. on LINUX cluster (update)

[Elmar Gerwalin]

Hello,

I'd like to add a few details to my mail sent yesterday.
I'd be glad if someone could find the "bit" I have to change.

- 2 Test systems : 
   * Pentium 4  with 1 CPU, Suse7.2, Kernel:  2.4.20
   * a Dual Xeon, Suse8.1, Kernel: 2.4.19-64GB-SMP
- I used ifc+icc to compile GA (Version 3.2.5)
- I compiled Molpro 2002.7 with ifc , options: -mpp -i8
- tcgmsg should be used, wrapper is "parallel" from GA  (see above)

- CONFIG has to beedited by hand, replacing i4 by i8..
 ( an extract of my CONFGI is appended below)
- configure+make work fine 

- the problem occurs after "make quicktest" and  
  "bin/molpro < testmolecule.in" :

nothing happens:

output of "ps":

bin/molpro -v -n2
parallel molpro2002.7/bin/molprop_2002_7_p4_tcgmsg.exe
molpro2002.7/bin/molprop_2002_7_p4_tcgmsg.exe -master intel1.chemie.uni-kl.de
molpro2002.7/bin/molprop_2002_7_p4_tcgmsg.exe -master intel1.chemie.uni-kl.de


A few CONFIG lines:

# MOLPRO CONFIG generated at Wed May 14 20:32:39 CEST 2003 with version 2002.7
#               for host intel1, architecture unix unix-i8 unix-linux
#
ARCHITECTURE="unix unix-i8 unix-linux mpp"

# Compilers ..
CC="cc -Difc -DI64"
FC="/usr/local/intel/compiler70/ia32/bin/ifc -pc 64 -auto -autodouble -Vaxlib 
-i8"
F90="/usr/local/intel/compiler70/ia32/bin/ifc -pc 64 -auto -autodouble -Vaxlib 
-i8"
# compiler command to be used only when linking molpro.exe .. eg mpxlf on IBM 
SP
LINKFC="/usr/local/intel/compiler70/ia32/bin/ifc -pc 64 -auto -autodouble 
-Vaxlib -i8"
# static variables
FSTATIC=" "
# 64-bit integers
FI64=" "
# additional pre-processor flags
FTCFLAGS="mpp eaf blas4"
# additional directories to be compiled in mpp case
MPPDIR="mpp"
SLATERDIR=""
# additional libraries and link options
LIBS="  -lz"
LINKOPT="-Wl,-rpath,/usr/local/intel/compiler70/ia32/lib -openmp"
# non-standard location of system libraries
LIBDIR="/scratch/g/lib/LINUX"
# GKS X-windows library
GKSLIB="-lgks0"
# BLAS library
BLASLIB="-L/opt/intel/mkl/lib/32 -lmkl_p4 -Wl,-rpath,/opt/intel/mkl/lib/32  "
# LAPACK library
LAPACKLIB=""
# MPP?
MPP="1"
MPPX="0"
SLATER=0
WRAPPER="/scratch/g/tcgmsg/ipcv4.0/parallel"
MPPNAME="tcgmsg"
ARCHNAME="p4"
USE_GIO="1"  ("0" tested, too : same result)
# files in src/ to be compiled without optimization
F77VERSION="Intel(R) Fortran Compiler for 32-bit applications, Version 7.0   
Build 20021028Z"
NO_OPT="blas/lapack0.f "
# non-default libraries
LIBDIR_tcgmsg=/scratch/g/lib/LINUX
BLASLIB_p4="-L/opt/intel/mkl/lib/32 -lmkl_p4 -Wl,-rpath,/opt/intel/mkl/lib/32 
"
WRAPPER_tcgmsg=/scratch/g/tcgmsg/ipcv4.0/parallel
PARSE=parse-i686-pc-linux-gnu-i8.o.gz
LICENCE_KEY='kept secret:-)'

Thanks for your help,

Elmar

-- 
========================================================
Elmar Gerwalin ,   University of Kaiserslautern,Germany
                   Dept. of Theoretical Chemistry
                   and  IT Service Team
                   elg at chemie.uni-kl.de    0631-205-2749
========================================================