<html>
<head>
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 12pt;
font-family:Calibri
}
--></style></head>
<body class='hmmessage'><div dir='ltr'>Dear Roberto,<div><br></div><div>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 ). </div><div><br></div><div>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'.<br><br><div><font color="#2672ec">make[4]: Entering directory `/tmp/molpro.2012.1.2/Molpro/src'</font></div><div><font color="#2672ec">link date: 27 Sep 2013 22:23:16 ; version: 2012.1</font></div><div><font color="#2672ec">SHA1 : 8344efe475b03c132f2fec100f1f46232803064f</font></div><div><font color="#2672ec">make[4]: Leaving directory `/tmp/molpro.2012.1.2/Molpro/src'</font></div><div><font color="#2672ec">compiling molver.F90</font></div><div><font color="#2672ec">make[3]: Leaving directory `/tmp/molpro.2012.1.2/Molpro/src'</font></div><div><font color="#2672ec">linking ../bin/molpro.exe</font></div><div><font color="#2672ec">failed</font></div><div><font color="#2672ec">/tmp/molpro.2012.1.2/Molpro/src/Block-0.9.6/libqcdmrg.a(slater.o): In function `SpinAdapted::Slater::hash_value() const':</font></div><div><font color="#2672ec">slater.C:(.text+0x2605): undefined reference to `__builtin_fpclassify'</font></div><div><font color="#2672ec">make[2]: [../bin/molpro.exe] Error 1 (ignored)</font></div><div><font color="#2672ec">failure</font></div><div><font color="#2672ec">/tmp/molpro.2012.1.2/Molpro/src/Block-0.9.6/libqcdmrg.a(slater.o): In function `SpinAdapted::Slater::hash_value() const':</font></div><div><font color="#2672ec">slater.C:(.text+0x2605): undefined reference to `__builtin_fpclassify'</font></div><div><font color="#2672ec">make[2]: *** [../bin/molpro.exe] Error 1</font></div><div><font color="#2672ec">make[2]: Leaving directory `/tmp/molpro.2012.1.2/Molpro/src'</font></div><div><font color="#2672ec">make[1]: *** [default] Error 2</font></div><div><font color="#2672ec">make[1]: Leaving directory `/tmp/molpro.2012.1.2/Molpro/src'</font></div><div><font color="#2672ec">make: *** [src] Error 2</font></div><div><br></div><div>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.</div><div><br></div><div><div>
<div style="LINE-HEIGHT: 21px; COLOR: rgb(68,68,68); FONT-SIZE: 15px">==========</div>
<div style="LINE-HEIGHT: 21px; COLOR: rgb(68,68,68); FONT-SIZE: 15px">MJ
Wu</div></div></div><div style="LINE-HEIGHT: 21px; COLOR: rgb(68,68,68); FONT-SIZE: 15px"><br></div><div style="LINE-HEIGHT: 21px; COLOR: rgb(68,68,68); FONT-SIZE: 15px"><br></div><div><hr id="stopSpelling">From: ro3@princeton.edu<br>Date: Fri, 27 Sep 2013 17:23:00 -0400<br>Subject: Re: [molpro-user] ./configure -Block failed in 2012.1.2<br>To: minjiwu@outlook.com<br>CC: molpro-user@molpro.net<br><br><div dir="ltr"><div><div dir="ltr"><div>Hi Kenny,</div><div>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).</div>
<div><br></div><div>Best regards,</div><div><br></div><div>Roberto</div></div></div><br clear="all"><div><div dir="ltr"><div>--</div>Roberto Olivares-Amaya, Ph.D.<div>Postdoctoral Researcher | Chan Group<br>Dept. of Chemistry | Princeton University<br>
<br></div></div></div>
<div class="ecxgmail_extra"><br><br><div class="ecxgmail_quote">On Fri, Sep 27, 2013 at 8:59 AM, Kenny W <span dir="ltr"><<a href="mailto:minjiwu@outlook.com" target="_blank">minjiwu@outlook.com</a>></span> wrote:<br><blockquote class="ecxgmail_quote" style="border-left:1px #ccc solid;padding-left:1ex;">
<div>
<div dir="ltr">Dear Molpro Experts,<br>
<br>
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:
<br>
<font color="#2672ec">./configure -openmp -ifort -icc -blas -i8 -Block</font><br>
<br>
The prompt returned:<br>
<font color="#2672ec">machine type recognized as x86_64 (Generic 64-bit)<br>
kernel recognized as Linux</font><br>
<font color="#2672ec">user request compiler ifort<br>
Intel Fortran Compiler, Version 12.1.4<br>
FC=/opt/intel/composer_xe_2011_sp1.10.319/bin/intel64/ifort</font><br>
<font color="#2672ec">user request compiler icc<br>
Intel C compiler, Version 12.1.4<br>
CC=/opt/intel/composer_xe_2011_sp1.10.319/bin/intel64/icc</font><br>
<font color="#2672ec">BLASLIB=-L/opt/intel/composer_xe_2011_sp1.10.319/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core</font><br>
<font color="#2672ec">......</font><br>
<font color="#2672ec"></font> <br>
The Block-0.9.6 was downloaded successfully and compiled automatically with:<br>
<font color="#2672ec">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'<br>
</font><br>
but finally the configure script returned error messages as:<br>
<font color="#2672ec">unable to link with parse object using:</font><br>
<font color="#2672ec">/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</font><br>
<font color="#2672ec"></font> <br>
<font color="#2672ec">Please check the compiler is working, flags are correct and all libraries are present</font><br>
<font color="#2672ec"></font> <br>
<font color="#2672ec">failed to determine PARSE</font><br>
<font color="#2672ec"></font> <br>
<font color="#2672ec">Result so far of configure written to CONFIG.errout<br>
<br>
</font>However as I checked the libraries, all of the above-mentioned lib*.a were present:<br>
<font color="#2672ec">-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</font><br>
<font color="#2672ec">-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<br>
-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<br>
-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<br>
-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<br>
-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<br>
-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</font><br>
<br>
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.<br>
<br>
--<br>
M.J. Wu<br>
<br>
<br>
<br>
</div>
</div>
</blockquote></div><br></div></div></div></div> </div></body>
</html>