[molpro-user] ./configure -Block failed in 2012.1.2

[Roberto Olivares-Amaya]

Hi Kenny,
Did you compile configure from a clean version of molpro, or was molpro
already built before and you are reconfiguring? Also, if you are going to
run BLOCK, I recommend you run the code in parallel (i.e, including
openmpi).

Best regards,

Roberto

--
Roberto Olivares-Amaya, Ph.D.
Postdoctoral Researcher | Chan Group
Dept. of Chemistry | Princeton University



On Fri, Sep 27, 2013 at 8:59 AM, Kenny W <minjiwu at outlook.com> wrote:

>  Dear Molpro Experts,
>
> I tried to configure and compile MOLPRO 2012.1.2 source code with the DMRG
> Block code. I used intel compiler 2011_sp1.10.319 (Version 12.1.4.319 Build
> 20120410) and issued:
> ./configure -openmp -ifort -icc -blas -i8 -Block
>
> The prompt returned:
> machine type recognized as x86_64 (Generic 64-bit)
> kernel recognized as Linux
> user request compiler ifort
> Intel Fortran Compiler, Version 12.1.4
> FC=/opt/intel/composer_xe_2011_sp1.10.319/bin/intel64/ifort
> user request compiler icc
> Intel C compiler, Version 12.1.4
> CC=/opt/intel/composer_xe_2011_sp1.10.319/bin/intel64/icc
> BLASLIB=-L/opt/intel/composer_xe_2011_sp1.10.319/mkl/lib/intel64
> -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core
> ......
>
> The Block-0.9.6 was downloaded successfully and compiled automatically
> with:
> make library MOLPRO=yes
> BOOSTINCLUDE=/temp/molpro2012.1.2.block/Molpro/src/boost-install/include
> OPENMP=yes USE_MPI=no
> CXX='/opt/intel/composer_xe_2011_sp1.10.319/bin/intel64/icpc'
>
> but finally the configure script returned error messages as:
> unable to link with parse object using:
> /opt/intel/composer_xe_2011_sp1.10.319/bin/intel64/ifort  -i8 -r8 -pc64
> -auto -vec-report0 -warn nousage -cxxlib  -openmp -O0
> -L/temp/molpro2012.1.2.block/Molpro/src/Block-0.9.6 -lqcdmrg
> -L/temp/molpro2012.1.2.block/Molpro/src/Block-0.9.6/newmat10 -lnewmat
> -lpthread
> /temp/molpro2012.1.2.block/Molpro/src/boost-install/lib/libboost_system.a
> /temp/molpro2012.1.2.block/Molpro/src/boost-install/lib/libboost_thread.a
> /temp/molpro2012.1.2.block/Molpro/src/boost-install/lib/libboost_filesystem.a
> /temp/molpro2012.1.2.block/Molpro/src/boost-install/lib/libboost_serialization.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
>
> However as I checked the libraries, all of the above-mentioned lib*.a were
> present:
> -rw-r--r-- 1 root root 45223678 2013-09-27 18:49
> /temp/molpro2012.1.2.block/Molpro/src/Block-0.9.6/libqcdmrg.a
> -rw-r--r-- 1 root root 780596 2013-09-27 18:49
> /temp/molpro2012.1.2.block/Molpro/src/Block-0.9.6/newmat10/libnewmat.a
> -rw-r--r-- 1 root root  380756 2013-09-27 18:41
> /temp/molpro2012.1.2.block/Molpro/src/boost-install/lib/libboost_filesystem.a
> -rw-r--r-- 1 root root 2083932 2013-09-27 18:42
> /temp/molpro2012.1.2.block/Molpro/src/boost-install/lib/libboost_serialization.a
> -rw-r--r-- 1 root root   46166 2013-09-27 18:41
> /temp/molpro2012.1.2.block/Molpro/src/boost-install/lib/libboost_system.a
> -rw-r--r-- 1 root root  488586 2013-09-27 18:42
> /temp/molpro2012.1.2.block/Molpro/src/boost-install/lib/libboost_thread.a
> -rw-r--r-- 1 root root 1437226 2013-09-27 18:42
> /temp/molpro2012.1.2.block/Molpro/src/boost-install/lib/libboost_wserialization.a
>
> May I learn the correct configure keywords or the suitable parse file to
> supply in order to get DMRG Block code compile in MOLPRO? Thank you very
> much for your kind reply.
>
> --
> M.J. Wu
>
>
>
>
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