<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Molpro Users and Developers<div><br></div><div>We got new machines Mac Pro from Apple with dual quad i7 2.66GHz CPUs with Mac OS system Leopard:</div><div>Darwin hostname 9.6.3 Darwin Kernel Version 9.6.3: Tue Jan 20 18:26:40 PST 2009; root:xnu-1228.10.33~1/RELEASE_I386 i386</div><div><br></div><div>We got the newest ifort compiler for Mac OS X and MKL:</div><div>/opt/intel/Compiler/11.0/059/bin/intel64/</div><div><br></div><div>When trying to compile molpro 2008.1 with ./configure -i8 option compilation goes, but at the src/local/geminal.f file it crashes:</div><div><br></div><div><div>geminal.f(3066): (col. 9) remark: LOOP WAS VECTORIZED.</div><div>geminal.f(2971): (col. 9) remark: LOOP WAS VECTORIZED.</div><div>geminal.f(2852): (col. 12) remark: LOOP WAS VECTORIZED.</div><div>geminal.f(2892): (col. 17) remark: LOOP WAS VECTORIZED.</div><div>geminal.f(2751): (col. 9) remark: LOOP WAS VECTORIZED.</div><div>geminal.f(2628): (col. 25) remark: LOOP WAS VECTORIZED.</div><div>geminal.f(2165): (col. 20) remark: LOOP WAS VECTORIZED.</div><div>geminal.f(3137): (col. 11) remark: LOOP WAS VECTORIZED.</div><div>geminal.f(553): (col. 7) remark: PARTIAL LOOP WAS VECTORIZED.</div><div>geminal.f(192): (col. 15) remark: LOOP WAS VECTORIZED.</div><div>geminal.f(226): (col. 13) remark: LOOP WAS VECTORIZED.</div><div>geminal.f(354): (col. 12) remark: PARTIAL LOOP WAS VECTORIZED.</div><div>geminal.f(500): (col. 9) remark: LOOP WAS VECTORIZED.</div><div>geminal.f(850): (col. 17) remark: LOOP WAS VECTORIZED.</div><div>geminal.f(1752): (col. 14) remark: LOOP WAS VECTORIZED.</div><div>geminal.f(1758): (col. 14) remark: LOOP WAS VECTORIZED.</div><div>geminal.f(1853): (col. 14) remark: LOOP WAS VECTORIZED.</div><div>geminal.f(1950): (col. 15) remark: LOOP WAS VECTORIZED.</div><div>geminal.f(2014): (col. 11) remark: LOOP WAS VECTORIZED.</div><div>geminal.f(2055): (col. 13) remark: LOOP WAS VECTORIZED0_1871</div><div><br></div><div>: catastrophic error: **Internal compiler error: internal abort** Please report this error along with the circumstances in which it occurred in a Software Problem Report. Note: File and line given may not be explicit cause of this error.</div><div>in file geminal.f, line 2348, column 17</div><div><br></div><div>.</div><div>compilation aborted for geminal.f (code 3)</div><div><br></div><div>When one uses the older ifort version 10.1, the compilation goes OK and molpro executables are linked and this</div><div>error do not appear. </div><div><br></div><div><br></div><div>Here is CONFIG file:</div><div><br></div><div><div>CONFIGURE_OPTIONS="-i8"</div><div><br></div><div>AR=ar</div><div>ARCHNAME=Darwin/x86_64</div><div>ARFLAGS=-rS</div><div>AWK=awk</div><div>BIBTEX=bibtex</div><div>BLASLIB=-L/Library/Frameworks/Intel_MKL.framework/Libraries/em64t -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core</div><div>BUILD=s</div><div>CAT=cat</div><div>CC=/usr/bin/gcc</div><div>CCVERSION=4.0.1</div><div>CC_FRONT=</div><div>CDEBUG=-g</div><div>CFLAGS=-m64 -DINT64 -DZLIB</div><div>CLEARSPEEDLIB=</div><div>CMPPINCLUDE=</div><div>COPT=-O3</div><div>COPT0=-O0</div><div>COPT1=-O1</div><div>COPT2=-O2</div><div>COPT3=-O3</div><div>CP=cp -p</div><div>CPROFILE=-p</div><div>CSCN=cscn</div><div>CSFLAGS=-O3 -I. --dynamic</div><div>C_OPT0=</div><div>C_OPT1=</div><div>C_OPT2=</div><div>C_OPT3=</div><div>EXPORT=export</div><div>F90FLAGS=</div><div>FC=/opt/intel/Compiler/11.0/059/bin/intel64/ifort</div><div>FCVERSION=11.0.059</div><div>FDEBUG=-g</div><div>FFLAGS=-pc 64 -auto -autodouble -Vaxlib -i8</div><div>FMPPINCLUDE=</div><div>FOPT=-O3</div><div><div>FOPT0=-O0</div><div>FOPT1=-O1</div><div>FOPT2=-O2</div><div>FOPT3=-O3</div><div>FPP=-fpp</div><div>FPROFILE=-p</div><div>FSTATIC=</div><div>FTCFLAGS=unix-i8 Darwin lapack blas1 blas2 blas3</div><div>F_OPT0=util/iom.F explicit/explicit_util.f</div><div>F_OPT1=</div><div>F_OPT2=mrci/cicon.f sapt/integrals.f90 mrci/cirs2iic.f nevpt2/koopro4.F</div><div>F_OPT3=</div><div>GROUPPOS=4</div><div>HDF5=</div><div>HOSTFILE_FORMAT=</div><div>INSTBIN=/usr/local/bin</div><div>INSTHTML=/Users/jklos/public_html/molpro/molpro2008.1</div><div>INSTLIB=/usr/local/lib/molpros_2008_1_Darwin_x86_64_i8</div><div>INTEGER=8</div><div>LAPACKLIB=</div><div>LATEX2HTML=latex2html</div><div>LAUNCHER=</div><div>LD_ENV=/Library/Frameworks/Intel_MKL.framework/Libraries/em64t</div><div>LD_ENVNAME=DYLD_LIBRARY_PATH</div><div>LIBRARY_SUFFIX=a</div><div>LIBS=-lz</div><div>LIBS_FRONT=</div><div>LINKOPT=-framework CoreFoundation -framework IOKit</div><div>LINKOPT_FRONT=</div><div>LN=ln -s</div><div>LSFULL=ls -l</div><div>MAKEDEPEND_OPTIONS=</div><div>MAKEINDEX=makeindex</div><div>MAPLE=</div><div>MKDIR=mkdir -p</div><div>MODULE_FLAG=-I</div><div>MODULE_SUFFIX=mod</div><div>MOLPRO_CACHE=12288</div><div><div>MOLPRO_FLOPDGM=0386</div><div>MOLPRO_FLOPDGV=5432</div><div>MOLPRO_FLOPMXM=5247</div><div>MOLPRO_FLOPMXV=2369</div><div>MOLPRO_MINDGC=12</div><div>MOLPRO_MINDGL=3</div><div>MOLPRO_MINDGM=16</div><div>MOLPRO_MINDGR=1</div><div>MOLPRO_MINDGV=12</div><div>MOLPRO_MXMBLK=64</div><div>MOLPRO_MXMBLN=64</div><div>MOLPRO_SHAREDLIB=0</div><div>MOLPRO_UNROLL=2</div><div>MPILIB=</div><div>MPPLIB=</div><div>OBJECT_SUFFIX=o</div><div>OWNERPOS=3</div><div>PAPER=a4paper</div><div>PARSE=parse-Darwin-x86_64-i8.o</div><div>PATCHER=patcher.exe</div><div>PDFLATEX=pdflatex</div><div>PNAME=molpros_2008_1_Darwin_x86_64_i8</div><div>PTSIZE=11</div><div>RANLIB=ranlib -c</div><div>RM=rm -rf</div><div>SHAREDLIBFLAGS=</div><div>SHAREDLIBSUFFIX=dylib</div><div>SHELL=/bin/sh</div><div>STRIP=echo WARNING, strip not used; true</div><div>TAR=tar -cf</div><div>UNTAR=tar -xf</div><div>VERSION=2008.1</div><div>XSD=/usr/bin/xmllint --noout --schema</div><div>XSLT=/usr/bin/xsltproc</div><div>YACC=bison -b y</div><div><div><br></div><div>.SUFFIXES:</div><div>MAKEFLAGS+=-r</div><div><br></div></div></div></div></div><div><br></div><div>Has anyone have experience with new ifort 11 on Mac OS X and with molpro 2008.1 ? </div><div><br></div><div><br></div><div>I think it maybe bug in the new ifort Compiler version, but I guess I can't submit this crash report to Intel including geminal.f source file due to license agreements.</div><div><br></div><div>I will be glad if someone has some experience with it and can share. </div><div><br></div><div>Best regards</div><div>Jacek Klos </div><div><br></div><div><br></div></div><div apple-content-edited="true"> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><span class="Apple-style-span" style="border-collapse: separate; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; -webkit-text-decorations-in-effect: none; text-indent: 0px; -webkit-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">__________________________________</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Jacek Klos, Ph. D.</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Department of Chemistry and Biochemistry</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">University of Maryland</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">College Park, MD 20742 USA</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><span class="Apple-style-span" style="font-family: 'Times New Roman'; font-size: 15px; "><a href="http://www.researcherid.com/rid/A-6457-2008">http://www.researcherid.com/rid/A-6457-2008</a></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">__________________________________</div><div><br class="khtml-block-placeholder"></div><div><br class="khtml-block-placeholder"></div><br class="Apple-interchange-newline"></span></span><br class="Apple-interchange-newline"></div></span> </div><br></body></html>