<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Andy, <div><br></div><div> I used 'make patch" to apply patches but on my Mac Pro after application of patches and issuing 'make' command it was complaining that 'some files are not on the FOPT list' or something like that.</div><div>So I downloaded new source with the latest patches included and compilation of parallel molpro with mpich2 and GA-4.1.1 went with no problem. I could start mpp test with 8 cpus and all go OK except the following one with restart:</div><div><br></div><div><div>make MOLPRO_OPTIONS=-n8 test</div><div>make[1]: Nothing to be done for `default'.</div><div>make[2]: `../lib/libmolpro.a' is up to date.</div><div>make[2]: `../bin/molpro.exe' is up to date.</div><div>make[1]: Nothing to be done for `default'.</div><div>Running job h2o_restart2.test</div><div>Read error in iow_direct_read; fd=12, l=20, p=114290; read returns 0</div><div>Read error in iow_direct_read; fd=12, l=20, p=114290; read returns 0</div><div>Read error in iow_direct_read; fd=12, l=20, p=114290; read returns 0</div><div>0:0:fehler on processor 0:: -1</div><div>(rank:0 hostname: pid:40342):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0</div><div>0:0:fehler on processor 0:: -1</div><div>(rank:0 hostname: pid:40343):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0</div><div>0:0:fehler on processor 0:: -1</div><div>(rank:0 hostname: pid:40341):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0</div><div>ERROR in 'expr-expr' length of vectors don't match</div><div>0:0:fehler on processor 0:: -1</div><div>(rank:0 hostname: pid:40340):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0</div><div>ERROR in 'expr-expr' length of vectors don't match</div><div>0:0:fehler on processor 0:: -1</div><div>(rank:0 hostname: pid:40337):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0</div><div>**** PROBLEMS WITH JOB h2o_restart2.test</div><div>**** For further information, look in the output file</div><div>**** /Users/jklos/Molpro/MPP/molpro2008.1/testjobs/h2o_restart2.errout</div><div><br></div><div><br></div><div><div>Running job system.test</div><div>**** PROBLEMS WITH JOB system.test</div><div>Binary file system.out matches</div><div>**** For further information, look in the output file</div><div>**** /Users/jklos/Molpro/MPP/molpro2008.1/testjobs/system.errout</div><div><br></div><div><br></div><div><div>Running job c6h6_freq_restart.test</div><div>0:0:fehler on processor 0:: -1</div><div>(rank:0 hostname: pid:66298):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0</div><div>0:0:fehler on processor 0:: -1</div><div>(rank:0 hostname: pid:66299):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0</div><div>Read error in iow_direct_read; fd=12, l=16, p=300349; read returns 0</div><div>0:0:fehler on processor 0:: -1</div><div>(rank:0 hostname: pid:66297):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0</div><div>Read error in iow_direct_read; fd=12, l=1, p=300349; read returns 0</div><div>Read error in iow_direct_read; fd=12, l=1, p=300349; read returns 0</div><div>0:0:fehler on processor 0:: -1</div><div>(rank:0 hostname: pid:66296):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0</div><div>0:0:fehler on processor 0:: -1</div><div>(rank:0 hostname: pid:66301):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0</div><div><br></div></div><div><br></div><div>I used following commands to compile mpich2 and GA-4.1.1 on MacPro with ifort 11.064: </div></div><div><br></div><div>for mpich2 64bit:</div><div><br></div><div><div>export F77=ifort</div><div>export F90=ifort</div><div>export CFLAGS="-arch x86_64 -mmacosx-version-min=10.5 -m64 -O3 -DMACOS"</div><div> ./configure --prefix=/usr/local/mpich2_64bit</div><div><br></div><div>for GA-4.1.1 64bit </div><div><br></div><div>make TARGET=MACX FC=ifort CC=gcc COPT="-arch x86_64 -mmacosx-version-min=10.5 -m64 -O3 -DMACOS" MPI_INCLUDE=/usr/local/mpich2_64bit/include MPI_LIB=/usr/local/mpich2_64bit/lib LIBMPI="-lmpich -lpmpich" USE_MPI=yes</div><div><br></div><div><br></div><div>Many thanks</div><div><br></div><div>Jacek</div><div><br></div></div><div><br></div><div><br></div></div><div><br><div><div>On Apr 27, 2009, at 8:09 PM, Andy May wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Jacek,<br><br>This is a known problem (see mailing list archives for February) with<br>the Intel compiler, which Molpro automatically avoids if you have all of<br>the latest patches applied.<br><br>Best wishes,<br><br>Andy<br><br>jacek klos wrote:<br><blockquote type="cite">Dear Molpro Users and Developers<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">We got new machines Mac Pro from Apple with dual quad i7 2.66GHz CPUs<br></blockquote><blockquote type="cite">with Mac OS system Leopard:<br></blockquote><blockquote type="cite">Darwin hostname 9.6.3 Darwin Kernel Version 9.6.3: Tue Jan 20 18:26:40<br></blockquote><blockquote type="cite">PST 2009; root:xnu-1228.10.33~1/RELEASE_I386 i386<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">We got the newest ifort compiler for Mac OS X and MKL:<br></blockquote><blockquote type="cite">/opt/intel/Compiler/11.0/059/bin/intel64/<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">When trying to compile molpro 2008.1 with ./configure -i8 option<br></blockquote><blockquote type="cite">compilation goes, but at the src/local/geminal.f file it crashes:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">geminal.f(3066): (col. 9) remark: LOOP WAS VECTORIZED.<br></blockquote><blockquote type="cite">geminal.f(2971): (col. 9) remark: LOOP WAS VECTORIZED.<br></blockquote><blockquote type="cite">geminal.f(2852): (col. 12) remark: LOOP WAS VECTORIZED.<br></blockquote><blockquote type="cite">geminal.f(2892): (col. 17) remark: LOOP WAS VECTORIZED.<br></blockquote><blockquote type="cite">geminal.f(2751): (col. 9) remark: LOOP WAS VECTORIZED.<br></blockquote><blockquote type="cite">geminal.f(2628): (col. 25) remark: LOOP WAS VECTORIZED.<br></blockquote><blockquote type="cite">geminal.f(2165): (col. 20) remark: LOOP WAS VECTORIZED.<br></blockquote><blockquote type="cite">geminal.f(3137): (col. 11) remark: LOOP WAS VECTORIZED.<br></blockquote><blockquote type="cite">geminal.f(553): (col. 7) remark: PARTIAL LOOP WAS VECTORIZED.<br></blockquote><blockquote type="cite">geminal.f(192): (col. 15) remark: LOOP WAS VECTORIZED.<br></blockquote><blockquote type="cite">geminal.f(226): (col. 13) remark: LOOP WAS VECTORIZED.<br></blockquote><blockquote type="cite">geminal.f(354): (col. 12) remark: PARTIAL LOOP WAS VECTORIZED.<br></blockquote><blockquote type="cite">geminal.f(500): (col. 9) remark: LOOP WAS VECTORIZED.<br></blockquote><blockquote type="cite">geminal.f(850): (col. 17) remark: LOOP WAS VECTORIZED.<br></blockquote><blockquote type="cite">geminal.f(1752): (col. 14) remark: LOOP WAS VECTORIZED.<br></blockquote><blockquote type="cite">geminal.f(1758): (col. 14) remark: LOOP WAS VECTORIZED.<br></blockquote><blockquote type="cite">geminal.f(1853): (col. 14) remark: LOOP WAS VECTORIZED.<br></blockquote><blockquote type="cite">geminal.f(1950): (col. 15) remark: LOOP WAS VECTORIZED.<br></blockquote><blockquote type="cite">geminal.f(2014): (col. 11) remark: LOOP WAS VECTORIZED.<br></blockquote><blockquote type="cite">geminal.f(2055): (col. 13) remark: LOOP WAS VECTORIZED0_1871<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">: catastrophic error: **Internal compiler error: internal abort** Please<br></blockquote><blockquote type="cite">report this error along with the circumstances in which it occurred in a<br></blockquote><blockquote type="cite">Software Problem Report. Note: File and line given may not be explicit<br></blockquote><blockquote type="cite">cause of this error.<br></blockquote><blockquote type="cite">in file geminal.f, line 2348, column 17<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">.<br></blockquote><blockquote type="cite">compilation aborted for geminal.f (code 3)<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">When one uses the older ifort version 10.1, the compilation goes OK and<br></blockquote><blockquote type="cite">molpro executables are linked and this<br></blockquote><blockquote type="cite">error do not appear. <br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Here is CONFIG file:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">CONFIGURE_OPTIONS="-i8"<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">AR=ar<br></blockquote><blockquote type="cite">ARCHNAME=Darwin/x86_64<br></blockquote><blockquote type="cite">ARFLAGS=-rS<br></blockquote><blockquote type="cite">AWK=awk<br></blockquote><blockquote type="cite">BIBTEX=bibtex<br></blockquote><blockquote type="cite">BLASLIB=-L/Library/Frameworks/Intel_MKL.framework/Libraries/em64t<br></blockquote><blockquote type="cite">-lmkl_intel_ilp64 -lmkl_sequential -lmkl_core<br></blockquote><blockquote type="cite">BUILD=s<br></blockquote><blockquote type="cite">CAT=cat<br></blockquote><blockquote type="cite">CC=/usr/bin/gcc<br></blockquote><blockquote type="cite">CCVERSION=4.0.1<br></blockquote><blockquote type="cite">CC_FRONT=<br></blockquote><blockquote type="cite">CDEBUG=-g<br></blockquote><blockquote type="cite">CFLAGS=-m64 -DINT64 -DZLIB<br></blockquote><blockquote type="cite">CLEARSPEEDLIB=<br></blockquote><blockquote type="cite">CMPPINCLUDE=<br></blockquote><blockquote type="cite">COPT=-O3<br></blockquote><blockquote type="cite">COPT0=-O0<br></blockquote><blockquote type="cite">COPT1=-O1<br></blockquote><blockquote type="cite">COPT2=-O2<br></blockquote><blockquote type="cite">COPT3=-O3<br></blockquote><blockquote type="cite">CP=cp -p<br></blockquote><blockquote type="cite">CPROFILE=-p<br></blockquote><blockquote type="cite">CSCN=cscn<br></blockquote><blockquote type="cite">CSFLAGS=-O3 -I. --dynamic<br></blockquote><blockquote type="cite">C_OPT0=<br></blockquote><blockquote type="cite">C_OPT1=<br></blockquote><blockquote type="cite">C_OPT2=<br></blockquote><blockquote type="cite">C_OPT3=<br></blockquote><blockquote type="cite">EXPORT=export<br></blockquote><blockquote type="cite">F90FLAGS=<br></blockquote><blockquote type="cite">FC=/opt/intel/Compiler/11.0/059/bin/intel64/ifort<br></blockquote><blockquote type="cite">FCVERSION=11.0.059<br></blockquote><blockquote type="cite">FDEBUG=-g<br></blockquote><blockquote type="cite">FFLAGS=-pc 64 -auto -autodouble -Vaxlib -i8<br></blockquote><blockquote type="cite">FMPPINCLUDE=<br></blockquote><blockquote type="cite">FOPT=-O3<br></blockquote><blockquote type="cite">FOPT0=-O0<br></blockquote><blockquote type="cite">FOPT1=-O1<br></blockquote><blockquote type="cite">FOPT2=-O2<br></blockquote><blockquote type="cite">FOPT3=-O3<br></blockquote><blockquote type="cite">FPP=-fpp<br></blockquote><blockquote type="cite">FPROFILE=-p<br></blockquote><blockquote type="cite">FSTATIC=<br></blockquote><blockquote type="cite">FTCFLAGS=unix-i8 Darwin lapack blas1 blas2 blas3<br></blockquote><blockquote type="cite">F_OPT0=util/iom.F explicit/explicit_util.f<br></blockquote><blockquote type="cite">F_OPT1=<br></blockquote><blockquote type="cite">F_OPT2=mrci/cicon.f sapt/integrals.f90 mrci/cirs2iic.f nevpt2/koopro4.F<br></blockquote><blockquote type="cite">F_OPT3=<br></blockquote><blockquote type="cite">GROUPPOS=4<br></blockquote><blockquote type="cite">HDF5=<br></blockquote><blockquote type="cite">HOSTFILE_FORMAT=<br></blockquote><blockquote type="cite">INSTBIN=/usr/local/bin<br></blockquote><blockquote type="cite">INSTHTML=/Users/jklos/public_html/molpro/molpro2008.1<br></blockquote><blockquote type="cite">INSTLIB=/usr/local/lib/molpros_2008_1_Darwin_x86_64_i8<br></blockquote><blockquote type="cite">INTEGER=8<br></blockquote><blockquote type="cite">LAPACKLIB=<br></blockquote><blockquote type="cite">LATEX2HTML=latex2html<br></blockquote><blockquote type="cite">LAUNCHER=<br></blockquote><blockquote type="cite">LD_ENV=/Library/Frameworks/Intel_MKL.framework/Libraries/em64t<br></blockquote><blockquote type="cite">LD_ENVNAME=DYLD_LIBRARY_PATH<br></blockquote><blockquote type="cite">LIBRARY_SUFFIX=a<br></blockquote><blockquote type="cite">LIBS=-lz<br></blockquote><blockquote type="cite">LIBS_FRONT=<br></blockquote><blockquote type="cite">LINKOPT=-framework CoreFoundation -framework IOKit<br></blockquote><blockquote type="cite">LINKOPT_FRONT=<br></blockquote><blockquote type="cite">LN=ln -s<br></blockquote><blockquote type="cite">LSFULL=ls -l<br></blockquote><blockquote type="cite">MAKEDEPEND_OPTIONS=<br></blockquote><blockquote type="cite">MAKEINDEX=makeindex<br></blockquote><blockquote type="cite">MAPLE=<br></blockquote><blockquote type="cite">MKDIR=mkdir -p<br></blockquote><blockquote type="cite">MODULE_FLAG=-I<br></blockquote><blockquote type="cite">MODULE_SUFFIX=mod<br></blockquote><blockquote type="cite">MOLPRO_CACHE=12288<br></blockquote><blockquote type="cite">MOLPRO_FLOPDGM=0386<br></blockquote><blockquote type="cite">MOLPRO_FLOPDGV=5432<br></blockquote><blockquote type="cite">MOLPRO_FLOPMXM=5247<br></blockquote><blockquote type="cite">MOLPRO_FLOPMXV=2369<br></blockquote><blockquote type="cite">MOLPRO_MINDGC=12<br></blockquote><blockquote type="cite">MOLPRO_MINDGL=3<br></blockquote><blockquote type="cite">MOLPRO_MINDGM=16<br></blockquote><blockquote type="cite">MOLPRO_MINDGR=1<br></blockquote><blockquote type="cite">MOLPRO_MINDGV=12<br></blockquote><blockquote type="cite">MOLPRO_MXMBLK=64<br></blockquote><blockquote type="cite">MOLPRO_MXMBLN=64<br></blockquote><blockquote type="cite">MOLPRO_SHAREDLIB=0<br></blockquote><blockquote type="cite">MOLPRO_UNROLL=2<br></blockquote><blockquote type="cite">MPILIB=<br></blockquote><blockquote type="cite">MPPLIB=<br></blockquote><blockquote type="cite">OBJECT_SUFFIX=o<br></blockquote><blockquote type="cite">OWNERPOS=3<br></blockquote><blockquote type="cite">PAPER=a4paper<br></blockquote><blockquote type="cite">PARSE=parse-Darwin-x86_64-i8.o<br></blockquote><blockquote type="cite">PATCHER=patcher.exe<br></blockquote><blockquote type="cite">PDFLATEX=pdflatex<br></blockquote><blockquote type="cite">PNAME=molpros_2008_1_Darwin_x86_64_i8<br></blockquote><blockquote type="cite">PTSIZE=11<br></blockquote><blockquote type="cite">RANLIB=ranlib -c<br></blockquote><blockquote type="cite">RM=rm -rf<br></blockquote><blockquote type="cite">SHAREDLIBFLAGS=<br></blockquote><blockquote type="cite">SHAREDLIBSUFFIX=dylib<br></blockquote><blockquote type="cite">SHELL=/bin/sh<br></blockquote><blockquote type="cite">STRIP=echo WARNING, strip not used; true<br></blockquote><blockquote type="cite">TAR=tar -cf<br></blockquote><blockquote type="cite">UNTAR=tar -xf<br></blockquote><blockquote type="cite">VERSION=2008.1<br></blockquote><blockquote type="cite">XSD=/usr/bin/xmllint --noout --schema<br></blockquote><blockquote type="cite">XSLT=/usr/bin/xsltproc<br></blockquote><blockquote type="cite">YACC=bison -b y<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">.SUFFIXES:<br></blockquote><blockquote type="cite">MAKEFLAGS+=-r<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Has anyone have experience with new ifort 11 on Mac OS X and with molpro<br></blockquote><blockquote type="cite">2008.1 ? <br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">I think it maybe bug in the new ifort Compiler version, but I guess I<br></blockquote><blockquote type="cite">can't submit this crash report to Intel including geminal.f source file<br></blockquote><blockquote type="cite">due to license agreements.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">I will be glad if someone has some experience with it and can share. <br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Best regards<br></blockquote><blockquote type="cite">Jacek Klos <br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">__________________________________<br></blockquote><blockquote type="cite">Jacek Klos, Ph. D.<br></blockquote><blockquote type="cite">Department of Chemistry and Biochemistry<br></blockquote><blockquote type="cite">University of Maryland<br></blockquote><blockquote type="cite">College Park, MD 20742 USA<br></blockquote><blockquote type="cite"><a href="http://www.researcherid.com/rid/A-6457-2008">http://www.researcherid.com/rid/A-6457-2008</a><br></blockquote><blockquote type="cite">__________________________________<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">------------------------------------------------------------------------<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">_______________________________________________<br></blockquote><blockquote type="cite">Molpro-user mailing list<br></blockquote><blockquote type="cite"><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br></blockquote><blockquote type="cite"><a href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a><br></blockquote>_______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>http://www.molpro.net/mailman/listinfo/molpro-user<br></div></blockquote></div><br></div><br><br><div> <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 style="font-size: 11pt; font-family: 'Times New Roman'; "><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>