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Hi all, Thank you all for kind advice! Sadly I still can’t work this out today, a bit summary here: I did fresh install of GA as Felix pointed out I freshly compiled two OpenMolcas from Felix’s gitlab, one sequential (--compiler intel –mkl
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<p class="MsoNormal"><span style="font-size:11.0pt">Hi all,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Thank you all for kind advice! Sadly I still can’t work this out today, a bit summary here:
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<ol style="margin-top:0in" start="1" type="1">
<li class="MsoListParagraph" style="margin-left:0in;mso-list:l0 level1 lfo1"><span style="font-size:11.0pt">I did fresh install of GA as Felix pointed out<o:p></o:p></span></li><li class="MsoListParagraph" style="margin-left:0in;mso-list:l0 level1 lfo1"><span style="font-size:11.0pt">I freshly compiled two OpenMolcas from Felix’s gitlab, one sequential (--compiler intel –mkl $MKLROOT), one parallel (--compiler intel –mkl $MKLROOT
–mpi –GA $GAROOT), using exactly the same compiler and newly installed GA<o:p></o:p></span></li><li class="MsoListParagraph" style="margin-left:0in;mso-list:l0 level1 lfo1"><span style="font-size:11.0pt">Cpan standard grad installations are successful<o:p></o:p></span></li><li class="MsoListParagraph" style="margin-left:0in;mso-list:l0 level1 lfo1"><span style="font-size:11.0pt">Parallel fails<o:p></o:p></span></li></ol>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I attached config and logs here, I tried to supply either MOLCAS or PMOLCAS but they didn’t work.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Much appreciated for all of those effort and support from the community!<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Zihan<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;background:yellow;mso-highlight:yellow">Install.config:</span></b><b><span style="font-size:11.0pt"><o:p></o:p></span></b></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt"><o:p> </o:p></span></b></p>
<p class="p1"><span class="s1">GREP /bin/grep</span><o:p></o:p></p>
<p class="p1"><span class="s1">GMAKE gmake</span><o:p></o:p></p>
<p class="p1"><span class="s1">TAR /bin/tar</span><o:p></o:p></p>
<p class="p1"><span class="s1">RANLIB /usr/bin/ranlib</span><o:p></o:p></p>
<p class="p1"><span class="s1">CPPL cpp -E -traditional</span><o:p></o:p></p>
<p class="p1"><span class="s1">BLASLIBRARY </span><span class="apple-converted-space">
</span><span class="s1">-Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_ilp64.a ${MKLROOT}/lib/intel64/libmkl_sequential.a ${MKLROOT}/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread -lm -ldl</span><o:p></o:p></p>
<p class="p1"><span class="s1">LAPACKLIBRARY -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_ilp64.a ${MKLROOT}/lib/intel64/libmkl_sequential.a ${MKLROOT}/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread -lm -ldl</span><o:p></o:p></p>
<p class="p1"><span class="s1">MACHINEID linux64.ifc</span><o:p></o:p></p>
<p class="p1"><span class="s1">GUNZIP /bin/gunzip</span><o:p></o:p></p>
<p class="p1"><span class="s1">GACOMMUNICATION MPI</span><o:p></o:p></p>
<p class="p1"><span class="s1">MPI_MAINDIR /software/intel/parallel_studio_xe_2018_update4/impi/2018.4.274</span><o:p></o:p></p>
<p class="p1"><span class="s1">MPI_CC</span><span class="apple-converted-space">
</span><span class="s1">/software/intel/parallel_studio_xe_2018_update4/impi/2018.4.274/intel64/bin/mpicc</span><o:p></o:p></p>
<p class="p1"><span class="s1">MPI_LD /software/intel/parallel_studio_xe_2018_update4/impi/2018.4.274/intel64/bin/mpif77 -z muldefs</span><o:p></o:p></p>
<p class="p1"><span class="s1">MPI_FC /software/intel/parallel_studio_xe_2018_update4/impi/2018.4.274/intel64/bin/mpif90 -z muldefs</span><o:p></o:p></p>
<p class="p1"><span class="s1">PSCRIPT</span><o:p></o:p></p>
<p class="p1"><span class="s1">GAVERSION GA53</span><o:p></o:p></p>
<p class="p1"><span class="s1">V</span><span class="s2">MOLCAS</span><span class="s1"> 8.0</span><o:p></o:p></p>
<p class="p1"><span class="s2">MOLCAS</span><span class="s1"> /Apps/COLUMBUS/parallel/OpenMolcas/builds/intel_normal_mkl<o:p></o:p></span></p>
<p class="p1"><span class="s2">PMOLCAS</span><span class="s1"> /Apps/COLUMBUS/parallel/OpenMolcas/builds/intel_normal_mpi_ga_mkl</span><o:p></o:p></p>
<p class="p1"><span class="s1">MPI_LIBS /software/intel/parallel_studio_xe_2018_update4/impi/2018.4.274/intel64/lib/libmpi.a</span><o:p></o:p></p>
<p class="p1"><span class="s1">MPI_STARTUP /software/intel/parallel_studio_xe_2018_update4/impi/2018.4.274/intel64/bin mpirun -np _NPROC_</span><span class="apple-converted-space">
</span><span class="s1">_EXE_ _EXEOPTS_</span><o:p></o:p></p>
<p class="p1"><span class="s1">COLUMBUS /Apps/COLUMBUS/parallel/Columbus</span><o:p></o:p></p>
<p class="p1"><span class="s1">DALTON /Apps/COLUMBUS/parallel/Columbus/source/dalton</span><o:p></o:p></p>
<p class="p1"><span class="s1">COLUMBUSVERSION 7.0</span><o:p></o:p></p>
<p class="p1"><span class="s1">INSTALLOPTION NOGA_INSTALL</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;background:yellow;mso-highlight:yellow">Install.log.parallel:</span></b><b><span style="font-size:11.0pt"><o:p></o:p></span></b></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="p1"><span class="s1">===== ./colinstall.sh: pciudg =====</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Apps/COLUMBUS/parallel/Columbus/makefile:22: INCFILE= Apps/COLUMBUS/parallel/Columbus/machine.cfg/linux64.ifc</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Apps/COLUMBUS/parallel/Columbus/makefile:50:
</span><span class="s2">GA</span><span class="s1">VERSION=</span><span class="s2">GA</span><span class="s1">53:</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Apps/COLUMBUS/parallel/Columbus/makefile:65: PMAKE= yes</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Apps/COLUMBUS/parallel/Columbus/makefile:69: setting DKEYWORDSLOCAL 1</span><span class="apple-converted-space">
</span><span class="s1">to -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Apps/COLUMBUS/parallel/Columbus/makefile:70: setting CPPDIRLOCAL 1</span><span class="apple-converted-space">
</span><span class="s1">to -I Apps/COLUMBUS/parallel/Columbus/source/dalton/include -DCOLUMBUS</span><span class="apple-converted-space">
</span><span class="s1">-DSYS_LINUX -DPTR64 -Df90</span><span class="apple-converted-space">
</span><span class="s1">-DVAR_BLAS3 -DINT64</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Apps/COLUMBUS/parallel/Columbus/makefile:81: setting DKEYWORDSLOCAL 3</span><span class="apple-converted-space">
</span><span class="s1">to -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Apps/COLUMBUS/parallel/Columbus/makefile:82: LIBMOLCAS set to $LIBMOLCAS</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Apps/COLUMBUS/parallel/Columbus/makefile:85: PLIBS= Apps/COLUMBUS/parallel/Columbus/libga.a</span><span class="apple-converted-space">
</span><span class="s1">Apps/COLUMBUS/parallel/Columbus/libarmci.a</span><span class="apple-converted-space">
</span><span class="s1">/software/intel/parallel_studio_xe_2018_update4/impi/2018.4.274/intel64/lib/libmpi.a</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Apps/COLUMBUS/parallel/Columbus/makefile:90: setting PLIBS to</span><span class="apple-converted-space">
</span><span class="s1">Apps/COLUMBUS/parallel/Columbus/libga.a</span><span class="apple-converted-space">
</span><span class="s1">Apps/COLUMBUS/parallel/Columbus/libarmci.a</span><span class="apple-converted-space">
</span><span class="s1">/software/intel/parallel_studio_xe_2018_update4/impi/2018.4.274/intel64/lib/libmpi.a</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Apps/COLUMBUS/parallel/Columbus/makefile:91: setting LIBS to</span><span class="apple-converted-space">
</span><span class="s1">Apps/COLUMBUS/parallel/Columbus/colib.a</span><span class="apple-converted-space">
</span><span class="s1">Apps/COLUMBUS/parallel/Columbus/blaswrapper.a -Wl,--start-group /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_intel_ilp64.a /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_sequential.a
/software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread -lm -ldl
</span><span class="apple-converted-space"> </span><span class="s1">-Wl,--start-group /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_intel_ilp64.a /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_sequential.a /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_core.a
-Wl,--end-group -lpthread -lm -ldl</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Apps/COLUMBUS/parallel/Columbus/makefile:92: setting LIBS2 to</span><span class="apple-converted-space">
</span><span class="s1">Apps/COLUMBUS/parallel/Columbus/colib.a</span><span class="apple-converted-space">
</span><span class="s1">Apps/COLUMBUS/parallel/Columbus/libmolcas_col.a</span><span class="apple-converted-space">
</span><span class="s1">Apps/COLUMBUS/parallel/Columbus/blaswrapper.a -Wl,--start-group /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_intel_ilp64.a /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_sequential.a
/software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread -lm -ldl
</span><span class="apple-converted-space"> </span><span class="s1">-Wl,--start-group /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_intel_ilp64.a /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_sequential.a /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_core.a
-Wl,--end-group -lpthread -lm -ldl</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Apps/COLUMBUS/parallel/Columbus/makefile:105: cpp WITH_REDIRECTON</span><span class="apple-converted-space">
</span><span class="s1">::</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 ciudg_data.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 molcaswrapper.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 ciudg_matutil.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 ciudg_gautil.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 ciudg_ioutil.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 ciudg_drtutil.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 ciudg_utils.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64</span><span class="apple-converted-space">
</span><span class="s1">-i8 -O0 -g -noautomatic</span><span class="apple-converted-space">
</span><span class="s1">ciudg_loop.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 ciudg_setup.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 maksortmod.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 cisrtmod.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 ciudg_diag.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 ciudg_allin.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 ciudg_fourex_mod.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 ciudg_threx.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 ciudg_twoext.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 ciudg_onext.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 ciudg_spinorbit.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 ciudg_oneden.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 ciudg_twoden.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 ciudg_main.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 drivercid.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 driver.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 driversize.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 driverwrap.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">ifort -c </span><span class="apple-converted-space">
</span><span class="s1">-nowarn</span><span class="apple-converted-space"> </span>
<span class="s1">-mkl=sequential -free -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -D</span><span class="s2">GA</span><span class="s1">50 -DMOLCAS_LABEL10</span><span class="apple-converted-space">
</span><span class="s1">-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64 -i8 -O2 ciudg.F90</span><o:p></o:p></p>
<p class="p1"><span class="s1">$MPI_LD -o pciudg.x ciudg_data.o molcaswrapper.o ciudg_matutil.o ciudg_gautil.o ciudg_ioutil.o ciudg_drtutil.o ciudg_utils.o ciudg_loop.o ciudg_setup.o maksortmod.o cisrtmod.o
</span><span class="apple-converted-space"> </span><span class="s1">ciudg_diag.o ciudg_allin.o</span><span class="apple-converted-space">
</span><span class="s1">ciudg_fourex_mod.o ciudg_threx.o ciudg_twoext.o ciudg_onext.o ciudg_allin.o ciudg_diag.o ciudg_spinorbit.o ciudg_oneden.o ciudg_twoden.o ciudg_main.o drivercid.o driver.o driversize.o driverwrap.o ciudg.o
</span><span class="apple-converted-space"> </span><span class="s1">Apps/COLUMBUS/parallel/Columbus/libdalton2.a</span><span class="apple-converted-space">
</span><span class="s1">Apps/COLUMBUS/parallel/Columbus/libga.a</span><span class="apple-converted-space">
</span><span class="s1">Apps/COLUMBUS/parallel/Columbus/libarmci.a</span><span class="apple-converted-space">
</span><span class="s1">/software/intel/parallel_studio_xe_2018_update4/impi/2018.4.274/intel64/lib/libmpi.a
</span><span class="apple-converted-space"> </span><span class="s1">-Wl,--start-group /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_intel_ilp64.a /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_sequential.a /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_core.a
-Wl,--end-group -lpthread -lm -ldl</span><span class="apple-converted-space"> </span>
<span class="s1">Apps/COLUMBUS/parallel/Columbus/colib.a</span><span class="apple-converted-space">
</span><span class="s1">Apps/COLUMBUS/parallel/Columbus/libmolcas_col.a</span><span class="apple-converted-space">
</span><span class="s1">Apps/COLUMBUS/parallel/Columbus/blaswrapper.a -Wl,--start-group /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_intel_ilp64.a /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_sequential.a
/software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread -lm -ldl
</span><span class="apple-converted-space"> </span><span class="s1">-Wl,--start-group /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_intel_ilp64.a /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_sequential.a /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_core.a
-Wl,--end-group -lpthread -lm -ldl</span><o:p></o:p></p>
<p class="p1"><span class="s1">/usr/lib/gcc/x86_64-redhat-linux/8/../../../../lib64/crt1.o: In function `_start':</span><o:p></o:p></p>
<p class="p1"><span class="s1">(.text+0x24): undefined reference to `main'</span><o:p></o:p></p>
<p class="p1"><span class="s1">molcaswrapper.o: In function `molcaswrapper_mp_mcget_iarray_':</span><o:p></o:p></p>
<p class="p1"><span class="s1">molcaswrapper.F90:(.text+0xbc): undefined reference to `for_check_mult_overflow64'</span><o:p></o:p></p>
<p class="p1"><span class="s1">molcaswrapper.F90:(.text+0x12c): undefined reference to `for_alloc_allocatable'</span><o:p></o:p></p>
<p class="p1"><span class="s1">molcaswrapper.F90:(.text+0x21f): undefined reference to `for_dealloc_allocatable’</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt">…….<o:p></o:p></span></p>
<p class="p1"><span class="s1">blaswrapper.f:(.text+0x653): undefined reference to `_intel_fast_memcpy'</span><o:p></o:p></p>
<p class="p1"><span class="s1">/project/lgagliardi/shared/Apps/COLUMBUS/parallel/Columbus/blaswrapper.a(blaswrapper.o): In function `icopy_wr_':</span><o:p></o:p></p>
<p class="p1"><span class="s1">blaswrapper.f:(.text+0x833): undefined reference to `_intel_fast_memcpy'</span><o:p></o:p></p>
<p class="p1"><span class="s1">collect2: error: ld returned 1 exit status</span><o:p></o:p></p>
<p class="p1"><span class="s1">gmake: *** [/project/lgagliardi/shared/Apps/COLUMBUS/parallel/Columbus/makefile:388: pciudg.x] Error 1</span><o:p></o:p></p>
<p class="p1"><span class="s1">+ for i in $*</span><o:p></o:p></p>
<p class="p1"><span class="s1">+ cp pciudg.x /project/lgagliardi/shared/Apps/COLUMBUS/parallel/Columbus/pciudg.x</span><o:p></o:p></p>
<p class="p1"><span class="s1">cp: cannot stat 'pciudg.x': No such file or directory</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0in 0in 0in">
<p class="MsoNormal" style="margin-bottom:12.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">Columbus <columbus-bounces+zpengmei=uchicago.edu@lists.osc.edu> on behalf of columbus-request@lists.osc.edu <columbus-request@lists.osc.edu><br>
<b>Date: </b>Wednesday, June 8, 2022 at 8:43 AM<br>
<b>To: </b>columbus@lists.osc.edu <columbus@lists.osc.edu><br>
<b>Subject: </b>Columbus Digest, Vol 112, Issue 7<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><span style="font-size:11.0pt">Send Columbus mailing list submissions to<br>
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When replying, please edit your Subject line so it is more specific<br>
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<br>
<br>
Today's Topics:<br>
<br>
1. Re: Installing Columbus with OpenMolcas (Felix Plasser)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Wed, 8 Jun 2022 13:42:00 +0000<br>
From: Felix Plasser <F.Plasser@lboro.ac.uk><br>
To: "columbus@lists.osc.edu" <columbus@lists.osc.edu><br>
Subject: Re: [Columbus] Installing Columbus with OpenMolcas<br>
Message-ID: <e6e72104-3234-81ce-a822-8ab312f5315a@lboro.ac.uk><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi, just a quick comment on this:<br>
<br>
I would use "sockets" for single-node usage.<br>
<br>
MPI-PR is better for multinode usage but, as far as I remember, MPI-PR <br>
requires a slight modification in the source code (at some point we <br>
should include that as a preprocessor option).<br>
<br>
TCGMSG is more of a historical option, I think.<br>
<br>
-Felix<br>
<br>
On 07/06/2022 22:01, Hans Lischka via Columbus wrote:<br>
><br>
><br>
> Maybe, you should request "static". There is a library libs (or<br>
> something similar) in the GA installation. You should find the libraries<br>
> there.<br>
> Don't use tcgmsg! Use MPI-PR<br>
><br>
> On 6/7/2022 2:47 PM, Zihan Pengmei via Columbus wrote:<br>
>> Hi Felix, I followed the instructions, reinstalled the GA and redownload<br>
>> the code, the error is still there. I think the major problem is I don?t<br>
>> have those GA library files(libma, libglobal, libtcgmsg-mpi.a ) after<br>
>> building the GA package.<br>
>><br>
>> Hi Felix,<br>
>><br>
>> I followed the instructions, reinstalled the GA and redownload the code,<br>
>> the error is still there. I think the major problem is I don?t have<br>
>> those GA library files(libma, libglobal, libtcgmsg-mpi.a ) after<br>
>> building the GA package. I used the following command: ../configure<br>
>> MPICC=mpiicc CC=icc F77=ifort F90=ifort MPICXX=mpiicpc MPIF77=mpiifort<br>
>> MPIF90=mpiifort CXX=icpc<br>
>> --with-mpi=/software/intel/parallel_studio_xe_2018_update4/impi/2018.4.274 <br>
>><br>
>> --with-ma --with-global --with-tcgmsg --with-tcgmsg-mpi --with-sockets<br>
>> --with-blas=-mkl --with-lapack=-mkl<br>
>><br>
>> Any suggestions?<br>
>><br>
>> Thanks,<br>
>><br>
>> Zihan<br>
>><br>
>> *From: *Zihan Pengmei <zpengmei@uchicago.edu><br>
>> *Date: *Tuesday, June 7, 2022 at 10:02 AM<br>
>> *To: *columbus@lists.osc.edu <columbus@lists.osc.edu><br>
>> *Subject: *Re: Installing Columbus with OpenMolcas<br>
>><br>
>> Hi all,<br>
>><br>
>> Much appreciated for all of advice! I actually later found this problem<br>
>> and successfully compiled the sequential version, but failed at<br>
>> installing PARALLEL.<br>
>><br>
>> I built an OpenMolcas with intel_GA_mkl_mpi options and gave a keywork<br>
>> PMOLCAS with the route. Just to clarify, I am building a 7.0.2 source<br>
>> code, and the install.log.parallel warned it can?t find pciudg under<br>
>> source folder. Then, I copied this pciudg folder from 7.0 source code,<br>
>> but triggering the following error:<br>
>><br>
>> (it seems those GA libraries are still needed, but I didn?t find them<br>
>> anywhere in my GA build, is there any special flag that I should add<br>
>> when compiling?)<br>
>><br>
>> (Sorry for bothering on this, because I am running on cluster so it?s<br>
>> not easy to use precompiled 7.1 version.)<br>
>><br>
>> ===== ./colinstall.sh: pciudg =====<br>
>><br>
>> /zpengmei/columbus/Columbus/makefile:22: INCFILE=<br>
>> /zpengmei/columbus/Columbus/machine.cfg/linux64.ifc<br>
>><br>
>> /zpengmei/columbus/Columbus/makefile:50: GAVERSION=GA58:<br>
>><br>
>> /zpengmei/columbus/Columbus/makefile:65: PMAKE= yes<br>
>><br>
>> /zpengmei/columbus/Columbus/makefile:69: setting DKEYWORDSLOCAL 1to<br>
>> -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3<br>
>> -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -DGA50<br>
>> -DMOLCAS_LABEL10-DPARALLEL -DMPI<br>
>><br>
>> /zpengmei/columbus/Columbus/makefile:70: setting CPPDIRLOCAL 1to -I<br>
>> /zpengmei/columbus/Columbus/source/dalton/include -DCOLUMBUS-DSYS_LINUX<br>
>> -DPTR64 -Df90-DVAR_BLAS3 -DINT64-DPARALLEL -DMPI<br>
>><br>
>> /zpengmei/columbus/Columbus/makefile:81: setting DKEYWORDSLOCAL 3to<br>
>> -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3<br>
>> -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -DGA50<br>
>> -DMOLCAS_LABEL10-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64<br>
>><br>
>> /zpengmei/columbus/Columbus/makefile:82: LIBMOLCAS set to $LIBMOLCAS<br>
>><br>
>> /zpengmei/columbus/Columbus/makefile:85: PLIBS=<br>
>> /zpengmei/columbus/Columbus/libglobal.a/zpengmei/columbus/Columbus/libarmci.a/zpengmei/columbus/Columbus/libtcgmsg-mpi.a
<br>
>><br>
>> /zpengmei/columbus/Columbus/libma.a/software/intel/parallel_studio_xe_2018_update4/impi/2018.4.274/intel64/lib/libmpi.a
<br>
>><br>
>><br>
>> /zpengmei/columbus/Columbus/makefile:90: setting PLIBS<br>
>> to/zpengmei/columbus/Columbus/libglobal.a/zpengmei/columbus/Columbus/libarmci.a/zpengmei/columbus/Columbus/libtcgmsg-mpi.a
<br>
>><br>
>> /zpengmei/columbus/Columbus/libma.a/software/intel/parallel_studio_xe_2018_update4/impi/2018.4.274/intel64/lib/libmpi.a
<br>
>><br>
>><br>
>> /zpengmei/columbus/Columbus/makefile:91: setting LIBS<br>
>> to/zpengmei/columbus/Columbus/colib.a/zpengmei/columbus/Columbus/blaswrapper.a
<br>
>><br>
>> -Wl,--start-group<br>
>> /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_intel_ilp64.a
<br>
>><br>
>> /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_sequential.a
<br>
>><br>
>> /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_core.a <br>
>><br>
>> -Wl,--end-group -lpthread -lm -ldl -Wl,--start-group<br>
>> /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_intel_ilp64.a
<br>
>><br>
>> /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_sequential.a
<br>
>><br>
>> /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_core.a <br>
>><br>
>> -Wl,--end-group -lpthread -lm -ldl<br>
>><br>
>> /zpengmei/columbus/Columbus/makefile:92: setting LIBS2<br>
>> to/zpengmei/columbus/Columbus/colib.a/zpengmei/columbus/Columbus/libmolcas_col.a/zpengmei/columbus/Columbus/blaswrapper.a
<br>
>><br>
>> -Wl,--start-group<br>
>> /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_intel_ilp64.a
<br>
>><br>
>> /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_sequential.a
<br>
>><br>
>> /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_core.a <br>
>><br>
>> -Wl,--end-group -lpthread -lm -ldl -Wl,--start-group<br>
>> /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_intel_ilp64.a
<br>
>><br>
>> /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_sequential.a
<br>
>><br>
>> /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_core.a <br>
>><br>
>> -Wl,--end-group -lpthread -lm -ldl<br>
>><br>
>> /zpengmei/columbus/Columbus/makefile:105: cpp WITH_REDIRECTON::<br>
>><br>
>> $MPI_LD -o pciudg.x ciudg_data.o molcaswrapper.o ciudg_matutil.o<br>
>> ciudg_gautil.o ciudg_ioutil.o ciudg_drtutil.o ciudg_utils.o ciudg_loop.o<br>
>> ciudg_setup.o maksortmod.o cisrtmod.o ciudg_diag.o<br>
>> ciudg_allin.ociudg_fourex_mod.o ciudg_threx.o ciudg_twoext.o<br>
>> ciudg_onext.o ciudg_allin.o ciudg_diag.o ciudg_spinorbit.o<br>
>> ciudg_oneden.o ciudg_twoden.o ciudg_main.o drivercid.o driver.o<br>
>> driversize.o driverwrap.o ciudg.o<br>
>> /zpengmei/columbus/Columbus/libdalton2.a/zpengmei/columbus/Columbus/libglobal.a/zpengmei/columbus/Columbus/libarmci.a/zpengmei/columbus/Columbus/libtcgmsg-mpi.a
<br>
>><br>
>> /zpengmei/columbus/Columbus/libma.a/software/intel/parallel_studio_xe_2018_update4/impi/2018.4.274/intel64/lib/libmpi.a
<br>
>><br>
>> -Wl,--start-group<br>
>> /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_intel_ilp64.a
<br>
>><br>
>> /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_sequential.a
<br>
>><br>
>> /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_core.a <br>
>><br>
>> -Wl,--end-group -lpthread -lm<br>
>> -ldl/zpengmei/columbus/Columbus/colib.a/zpengmei/columbus/Columbus/libmolcas_col.a/zpengmei/columbus/Columbus/blaswrapper.a
<br>
>><br>
>> -Wl,--start-group<br>
>> /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_intel_ilp64.a
<br>
>><br>
>> /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_sequential.a
<br>
>><br>
>> /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_core.a <br>
>><br>
>> -Wl,--end-group -lpthread -lm -ldl -Wl,--start-group<br>
>> /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_intel_ilp64.a
<br>
>><br>
>> /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_sequential.a
<br>
>><br>
>> /software/intel/parallel_studio_xe_2020_update1/mkl/lib/intel64/libmkl_core.a <br>
>><br>
>> -Wl,--end-group -lpthread -lm -ldl<br>
>><br>
>> gfortran: error:/zpengmei/columbus/Columbus/libglobal.a: No such file or<br>
>> directory<br>
>><br>
>> gfortran: error:/zpengmei/columbus/Columbus/libtcgmsg-mpi.a: No such<br>
>> file or directory<br>
>><br>
>> gfortran: error:/zpengmei/columbus/Columbus/libma.a: No such file or<br>
>> directory<br>
>><br>
>> gmake: *** [ /zpengmei/columbus/Columbus/makefile:388: pciudg.x] Error 1<br>
>><br>
>> + for i in $*<br>
>><br>
>> + cp pciudg.x/zpengmei/columbus/Columbus/pciudg.x<br>
>><br>
>> cp: cannot stat 'pciudg.x': No such file or directory<br>
>><br>
>> Much appreciated!<br>
>><br>
>> Zihan Pengmei<br>
>><br>
>> *From: *Columbus <columbus-bounces+zpengmei=uchicago.edu@lists.osc.edu><br>
>> on behalf of columbus-request@lists.osc.edu <br>
>> <columbus-request@lists.osc.edu><br>
>> *Date: *Tuesday, June 7, 2022 at 9:18 AM<br>
>> *To: *columbus@lists.osc.edu <columbus@lists.osc.edu><br>
>> *Subject: *Columbus Digest, Vol 112, Issue 2<br>
>><br>
>> Send Columbus mailing list submissions to<br>
>> ???????? columbus@lists.osc.edu<br>
>><br>
>> To subscribe or unsubscribe via the World Wide Web, visit<br>
>> <a href="https://lists.osu.edu/mailman/listinfo/columbus">https://lists.osu.edu/mailman/listinfo/columbus</a><br>
>> <<a href="https://lists.osu.edu/mailman/listinfo/columbus">https://lists.osu.edu/mailman/listinfo/columbus</a>><br>
>> or, via email, send a message with subject or body 'help' to<br>
>> ???????? columbus-request@lists.osc.edu<br>
>><br>
>> You can reach the person managing the list at<br>
>> ???????? columbus-owner@lists.osc.edu<br>
>><br>
>> When replying, please edit your Subject line so it is more specific<br>
>> than "Re: Contents of Columbus digest..."<br>
>><br>
>><br>
>> Today's Topics:<br>
>><br>
>> ??? 1. Re: Installing Columbus with OpenMolcas (Hans Lischka)<br>
>> ??? 2. Re: Installing Columbus with OpenMolcas (Felix Plasser)<br>
>><br>
>><br>
>> ----------------------------------------------------------------------<br>
>><br>
>> Message: 1<br>
>> Date: Mon, 6 Jun 2022 13:03:40 -0500<br>
>> From: Hans Lischka <hans.lischka@univie.ac.at><br>
>> To: columbus@lists.osc.edu<br>
>> Subject: Re: [Columbus] Installing Columbus with OpenMolcas<br>
>> Message-ID: <a4fb80f2-4d90-0e3a-19db-59944b0ac590@univie.ac.at><br>
>> Content-Type: text/plain; charset="UTF-8"; format=flowed<br>
>><br>
>> Hi Zihan,<br>
>><br>
>> Here is my interpretation of the problem:<br>
>> The file libma.a is missing in the loading process (should be in<br>
>> /zpengmei/columbus/Columbus/libma.a). This is GA library. You should<br>
>> find this file (and two others, like libga.a and a third one) in the<br>
>> libs directory of the GA installation. Copy them to the main Columbus<br>
>> directory<br>
>><br>
>> Best regards, Hans<br>
>><br>
>> On 6/5/2022 9:35 PM, Zihan Pengmei via Columbus wrote:<br>
>>> Dear Columbus developers, I am trying to compile a Columbus 7.0.2<br>
>>> interfacing with openmolcas and sharc on the cluster(with intel<br>
>>> compiler, mkl2020, intelmpi/2018.4), but having the following <br>
>>> complaint:<br>
>>> ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? <br>
>>> ? ? ?<br>
>>><br>
>>> Dear Columbus developers,<br>
>>><br>
>>> ? ??????????????? I am trying to compile a Columbus 7.0.2 interfacing<br>
>>> with openmolcas and sharc on the cluster(with intel compiler, mkl2020,<br>
>>> intelmpi/2018.4), but having the following complaint:<br>
>>><br>
>>> e_2020_update1/mkl/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread<br>
>>> -lm -ldl /zpengmei/columbus/Columbus/libma.a<br>
>>><br>
>>> ifort: error #10236: File not <br>
>>> found:'/zpengmei/columbus/Columbus/libma.a'<br>
>>><br>
>>> gmake: *** [/zpengmei/columbus/Columbus/makefile:345: molcas.a] Error 1<br>
>>><br>
>>> ? ??????????????? Just to clarify, I did git clone and compiled the<br>
>>> openmolcas for columbus 7 from gitlab, one parallel version with<br>
>>> intelmpi, mkl , intel compiler and ga 5.8.2, and another serial version<br>
>>> with intel compiler, mkl.<br>
>>><br>
>>> In install.config, I tried MOLCAS/PMOLCAS both keywords with<br>
>>> corresponding versions, but neither of them worked out and came up with<br>
>>> this warning when installing standard.<br>
>>><br>
>>> ? ??????????????? I checked openmolcas/libs and ga/libs and I didn?t <br>
>>> find<br>
>>> libma.a anywhere. Any help would be very useful!<br>
>>><br>
>>> Thanks,<br>
>>><br>
>>> Zihan Pengmei<br>
>>><br>
>>><br>
>>> _______________________________________________<br>
>>> Columbus mailing list<br>
>>> Columbus@lists.osc.edu<br>
>>> <a href="https://lists.osu.edu/mailman/listinfo/columbus">https://lists.osu.edu/mailman/listinfo/columbus</a><br>
>> <<a href="https://lists.osu.edu/mailman/listinfo/columbus">https://lists.osu.edu/mailman/listinfo/columbus</a>><br>
>><br>
>><br>
>><br>
>> ------------------------------<br>
>><br>
>> Message: 2<br>
>> Date: Tue, 7 Jun 2022 14:17:34 +0000<br>
>> From: Felix Plasser <F.Plasser@lboro.ac.uk><br>
>> To: "columbus@lists.osc.edu" <columbus@lists.osc.edu><br>
>> Subject: Re: [Columbus] Installing Columbus with OpenMolcas<br>
>> Message-ID: <0d3fc882-a1be-0890-4057-c315ab687fca@lboro.ac.uk><br>
>> Content-Type: text/plain; charset="utf-8"<br>
>><br>
>> Hi, I just remembered what this is. libma.a is only relevant for older<br>
>> versions of Molcas. You can deactivate libma.a by setting in <br>
>> install.config:<br>
>><br>
>> VMOLCAS 8.0<br>
>><br>
>> But, in any case, I will make this the default. I don't think that<br>
>> Columbus would be compatible with MOLCAS < 8 anyway ...<br>
>><br>
>> -Felix<br>
>><br>
>> On 06/06/2022 19:03, Hans Lischka via Columbus wrote:<br>
>>> ** THIS MESSAGE ORIGINATED OUTSIDE LOUGHBOROUGH UNIVERSITY **<br>
>>><br>
>>> ** Be wary of links or attachments, especially if the email is<br>
>>> unsolicited or you don't recognise the sender's email address. **<br>
>>><br>
>>> Hi Zihan,<br>
>>><br>
>>> Here is my interpretation of the problem:<br>
>>> The file libma.a is missing in the loading process (should be in<br>
>>> /zpengmei/columbus/Columbus/libma.a). This is GA library. You should<br>
>>> find this file (and two others, like libga.a and a third one) in the<br>
>>> libs directory of the GA installation. Copy them to the main Columbus<br>
>>> directory<br>
>>><br>
>>> Best regards, Hans<br>
>>><br>
>>> On 6/5/2022 9:35 PM, Zihan Pengmei via Columbus wrote:<br>
>>>> Dear Columbus developers, I am trying to compile a Columbus 7.0.2<br>
>>>> interfacing with openmolcas and sharc on the cluster(with intel<br>
>>>> compiler, mkl2020, intelmpi/2018.4), but having the following <br>
>>>> complaint:<br>
>>>> ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?<br>
>>>> ? ?<br>
>>>><br>
>>>> Dear Columbus developers,<br>
>>>><br>
>>>> ???????????????? I am trying to compile a Columbus 7.0.2 interfacing<br>
>>>> with openmolcas and sharc on the cluster(with intel compiler, mkl2020,<br>
>>>> intelmpi/2018.4), but having the following complaint:<br>
>>>><br>
>>>> e_2020_update1/mkl/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread<br>
>>>> -lm -ldl /zpengmei/columbus/Columbus/libma.a<br>
>>>><br>
>>>> ifort: error #10236: File not<br>
>>>> found:'/zpengmei/columbus/Columbus/libma.a'<br>
>>>><br>
>>>> gmake: *** [/zpengmei/columbus/Columbus/makefile:345: molcas.a] <br>
>>>> Error 1<br>
>>>><br>
>>>> ???????????????? Just to clarify, I did git clone and compiled the<br>
>>>> openmolcas for columbus 7 from gitlab, one parallel version with<br>
>>>> intelmpi, mkl , intel compiler and ga 5.8.2, and another serial <br>
>>>> version<br>
>>>> with intel compiler, mkl.<br>
>>>><br>
>>>> In install.config, I tried MOLCAS/PMOLCAS both keywords with<br>
>>>> corresponding versions, but neither of them worked out and came up <br>
>>>> with<br>
>>>> this warning when installing standard.<br>
>>>><br>
>>>> ???????????????? I checked openmolcas/libs and ga/libs and I didn?t <br>
>>>> find<br>
>>>> libma.a anywhere. Any help would be very useful!<br>
>>>><br>
>>>> Thanks,<br>
>>>><br>
>>>> Zihan Pengmei<br>
>>>><br>
>>>><br>
>>>> _______________________________________________<br>
>>>> Columbus mailing list<br>
>>>> Columbus@lists.osc.edu<br>
>>>> <a href="https://lists.osu.edu/mailman/listinfo/columbus">https://lists.osu.edu/mailman/listinfo/columbus</a><br>
>> <<a href="https://lists.osu.edu/mailman/listinfo/columbus">https://lists.osu.edu/mailman/listinfo/columbus</a>><br>
>>><br>
>>> _______________________________________________<br>
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>> <<a href="https://lists.osu.edu/mailman/listinfo/columbus">https://lists.osu.edu/mailman/listinfo/columbus</a>><br>
>><br>
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>> End of Columbus Digest, Vol 112, Issue 2<br>
>> ****************************************<br>
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End of Columbus Digest, Vol 112, Issue 7<br>
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