[molpro-user] Molpto 2012 installation trouble

DOGNON Jean-Pierre jean-pierre.dognon at cea.fr
Tue Dec 16 17:20:45 GMT 2014

Dear all,

I tried to install Molpro 2012.1 PL19 with the command (/…/ replaces the full path in the email):

./configure -batch -openmpi -ifort -icc -mpp -mppbase /.../openmpi-1.6.5/include -blaspath /.../intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64 -prefix /…/Molpro

on a Linux machine (CentOS 5.8) with Intel compiler.

I have the following error:

./configure -batch -openmpi -ifort -icc -mpp -mppbase /.../openmpi-1.6.5/include -blaspath /.../intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64 -prefix /.../Molpro

machine type recognized as x86_64 (Generic 64-bit)
kernel recognized as Linux

user request compiler ifort
Intel Fortran Compiler, Version 14.0.3

user request compiler icc
Intel C compiler, Version 14.0.3

Use BLAS library - Intel 64-bit Math Kernel Library (MKL) for Linux
BLASLIB=-L/.../intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core

MPILIB=-L/.../openmpi-1.6.5/lib -lmpi_f77 -lmpi -ldl -lm -Wl,--export-dynamic -lrt -lnsl -lutil

building boost_1_57_0, each step could take a few minutes

./tools/build/b2 --prefix=../boost-install link=static toolset=intel --with-system --with-thread install

unable to link with parse object using:

/.../intel/composer_xe_2013_sp1.3.174/bin/intel64/ifort  -i8 -pc64 -auto -vec-report0 -warn nousage -align array32byte -cxxlib  -O0  -lpthread /.../Molpro/src/boost-install/lib/libboost_system.a /.../Molpro/src/boost-install/lib/libboost_thread.a -lrt

Please check the compiler is working, flags are correct and all libraries are present

failed to determine PARSE

Result so far of configure written to CONFIG.errout

I have tried with -noboost option without changes. Nothing wrong does not seem to be identified in CONFIG.errout. OpenMPI was compiled withe the same compilers.

Have you an idea?

Thank you,

Best regards,

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