[molpro-user] ./configure -Block failed in 2012.1.2
Andy May
MayAJ1 at cardiff.ac.uk
Mon Oct 21 12:57:00 BST 2013
Putting the error into google brings up this:
http://software.intel.com/en-us/forums/topic/282184
which seems to indicate a compatibility problem between your version of
Intel C compiler and the system gcc header files, so essentially it's
not a Molpro or Block problem, rather a compiler issue.
Best wishes,
Andy
On 28/09/13 10:52, Kenny W wrote:
> Dear Roberto,
>
> Thank you for your reply. Last night after I also got a failure with
> ORCA 3.0.0 in the same machine, I started to suspect that the Molpro
> configure -Block problem might have been resulted from the very old
> version of Linux (Debian 4.0 with glibc 2.3.6), so I tried to configure
> and compile the Molpro-Block in another more updated workstation (Debian
> 6.0.0 with eglibc 2.11.3-4 ).
>
> Now in the new host, the previous configure problem went away and the
> compilation went smoothly, the only problem occured at the linking stage
> with a complaint of undefined reference to `__builtin_fpclassify'.
>
> make[4]: Entering directory `/tmp/molpro.2012.1.2/Molpro/src'
> link date: 27 Sep 2013 22:23:16 ; version: 2012.1
> SHA1 : 8344efe475b03c132f2fec100f1f46232803064f
> make[4]: Leaving directory `/tmp/molpro.2012.1.2/Molpro/src'
> compiling molver.F90
> make[3]: Leaving directory `/tmp/molpro.2012.1.2/Molpro/src'
> linking ../bin/molpro.exe
> failed
> /tmp/molpro.2012.1.2/Molpro/src/Block-0.9.6/libqcdmrg.a(slater.o): In
> function `SpinAdapted::Slater::hash_value() const':
> slater.C:(.text+0x2605): undefined reference to `__builtin_fpclassify'
> make[2]: [../bin/molpro.exe] Error 1 (ignored)
> failure
> /tmp/molpro.2012.1.2/Molpro/src/Block-0.9.6/libqcdmrg.a(slater.o): In
> function `SpinAdapted::Slater::hash_value() const':
> slater.C:(.text+0x2605): undefined reference to `__builtin_fpclassify'
> make[2]: *** [../bin/molpro.exe] Error 1
> make[2]: Leaving directory `/tmp/molpro.2012.1.2/Molpro/src'
> make[1]: *** [default] Error 2
> make[1]: Leaving directory `/tmp/molpro.2012.1.2/Molpro/src'
> make: *** [src] Error 2
>
> I also tried to replace Block directory with v0.9.7 but got the same
> error at the linking stage. The CONFIG file is attached. Could you
> please suggest for possible solution to this undefined reference? Thank you.
>
> ==========
> MJ Wu
>
>
> ------------------------------------------------------------------------
> From: ro3 at princeton.edu
> Date: Fri, 27 Sep 2013 17:23:00 -0400
> Subject: Re: [molpro-user] ./configure -Block failed in 2012.1.2
> To: minjiwu at outlook.com
> CC: molpro-user at molpro.net
>
> 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
> <mailto: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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