[Columbus] Installing Columbus with OpenMolcas

Hans Lischka hans.lischka at univie.ac.at
Tue Jun 7 17:01:49 EDT 2022 

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Maybe, you should request "static". There is a library libs (or 
something similar) in the GA installation. You should find the libraries 
there.
Don't use tcgmsg! Use MPI-PR

On 6/7/2022 2:47 PM, Zihan Pengmei via Columbus wrote:
> Hi Felix, I followed the instructions, reinstalled the GA and redownload 
> the code, the error is still there. I think the major problem is I don’t 
> have those GA library files(libma, libglobal, libtcgmsg-mpi.a ) after 
> building the GA package.
> 
> Hi Felix,
> 
> I followed the instructions, reinstalled the GA and redownload the code, 
> the error is still there. I think the major problem is I don’t have 
> those GA library files(libma, libglobal, libtcgmsg-mpi.a ) after 
> building the GA package. I used the following command:  ../configure 
> MPICC=mpiicc CC=icc F77=ifort F90=ifort MPICXX=mpiicpc MPIF77=mpiifort 
> MPIF90=mpiifort CXX=icpc 
> --with-mpi=/software/intel/parallel_studio_xe_2018_update4/impi/2018.4.274 
> --with-ma --with-global --with-tcgmsg --with-tcgmsg-mpi --with-sockets 
> --with-blas=-mkl --with-lapack=-mkl
> 
> Any suggestions?
> 
> Thanks,
> 
> Zihan
> 
> *From: *Zihan Pengmei <zpengmei at uchicago.edu>
> *Date: *Tuesday, June 7, 2022 at 10:02 AM
> *To: *columbus at lists.osc.edu <columbus at lists.osc.edu>
> *Subject: *Re: Installing Columbus with OpenMolcas
> 
> Hi all,
> 
> Much appreciated for all of advice! I actually later found this problem 
> and successfully compiled the sequential version, but failed at 
> installing PARALLEL.
> 
> I built an OpenMolcas with intel_GA_mkl_mpi options and gave a keywork 
> PMOLCAS with the route. Just to clarify, I am building a 7.0.2 source 
> code, and the install.log.parallel warned it can’t find pciudg under 
> source folder. Then, I copied this pciudg folder from 7.0 source code, 
> but triggering the following error:
> 
> (it seems those GA libraries are still needed, but I didn’t find them 
> anywhere in my GA build, is there any special flag that I should add 
> when compiling?)
> 
> (Sorry for bothering on this, because I am running on cluster so it’s 
> not easy to use precompiled 7.1 version.)
> 
> ===== ./colinstall.sh: pciudg =====
> 
> /zpengmei/columbus/Columbus/makefile:22: INCFILE= 
> /zpengmei/columbus/Columbus/machine.cfg/linux64.ifc
> 
> /zpengmei/columbus/Columbus/makefile:50: GAVERSION=GA58:
> 
> /zpengmei/columbus/Columbus/makefile:65: PMAKE= yes
> 
> /zpengmei/columbus/Columbus/makefile:69: setting DKEYWORDSLOCAL 1to 
> -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 
> -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -DGA50 
> -DMOLCAS_LABEL10-DPARALLEL -DMPI
> 
> /zpengmei/columbus/Columbus/makefile:70: setting CPPDIRLOCAL 1to -I 
> /zpengmei/columbus/Columbus/source/dalton/include -DCOLUMBUS-DSYS_LINUX 
> -DPTR64 -Df90-DVAR_BLAS3 -DINT64-DPARALLEL -DMPI
> 
> /zpengmei/columbus/Columbus/makefile:81: setting DKEYWORDSLOCAL 3to 
> -DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 
> -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -DGA50 
> -DMOLCAS_LABEL10-DPARALLEL -DMPI -DMOLCAS -DMOLCAS_INT64
> 
> /zpengmei/columbus/Columbus/makefile:82: LIBMOLCAS set to $LIBMOLCAS
> 
> /zpengmei/columbus/Columbus/makefile:85: PLIBS= 
> /zpengmei/columbus/Columbus/libglobal.a/zpengmei/columbus/Columbus/libarmci.a/zpengmei/columbus/Columbus/libtcgmsg-mpi.a 
> /zpengmei/columbus/Columbus/libma.a/software/intel/parallel_studio_xe_2018_update4/impi/2018.4.274/intel64/lib/libmpi.a
> 
> /zpengmei/columbus/Columbus/makefile:90: setting PLIBS 
> to/zpengmei/columbus/Columbus/libglobal.a/zpengmei/columbus/Columbus/libarmci.a/zpengmei/columbus/Columbus/libtcgmsg-mpi.a 
> /zpengmei/columbus/Columbus/libma.a/software/intel/parallel_studio_xe_2018_update4/impi/2018.4.274/intel64/lib/libmpi.a
> 
> /zpengmei/columbus/Columbus/makefile:91: setting LIBS 
> to/zpengmei/columbus/Columbus/colib.a/zpengmei/columbus/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 -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
> 
> /zpengmei/columbus/Columbus/makefile:92: setting LIBS2 
> to/zpengmei/columbus/Columbus/colib.a/zpengmei/columbus/Columbus/libmolcas_col.a/zpengmei/columbus/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 -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
> 
> /zpengmei/columbus/Columbus/makefile:105: cpp WITH_REDIRECTON::
> 
> $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 ciudg_diag.o 
> ciudg_allin.ociudg_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 
> /zpengmei/columbus/Columbus/libdalton2.a/zpengmei/columbus/Columbus/libglobal.a/zpengmei/columbus/Columbus/libarmci.a/zpengmei/columbus/Columbus/libtcgmsg-mpi.a 
> /zpengmei/columbus/Columbus/libma.a/software/intel/parallel_studio_xe_2018_update4/impi/2018.4.274/intel64/lib/libmpi.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/zpengmei/columbus/Columbus/colib.a/zpengmei/columbus/Columbus/libmolcas_col.a/zpengmei/columbus/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 -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
> 
> gfortran: error:/zpengmei/columbus/Columbus/libglobal.a: No such file or 
> directory
> 
> gfortran: error:/zpengmei/columbus/Columbus/libtcgmsg-mpi.a: No such 
> file or directory
> 
> gfortran: error:/zpengmei/columbus/Columbus/libma.a: No such file or 
> directory
> 
> gmake: *** [ /zpengmei/columbus/Columbus/makefile:388: pciudg.x] Error 1
> 
> + for i in $*
> 
> + cp pciudg.x/zpengmei/columbus/Columbus/pciudg.x
> 
> cp: cannot stat 'pciudg.x': No such file or directory
> 
> Much appreciated!
> 
> Zihan Pengmei
> 
> *From: *Columbus <columbus-bounces+zpengmei=uchicago.edu at lists.osc.edu> 
> on behalf of columbus-request at lists.osc.edu <columbus-request at lists.osc.edu>
> *Date: *Tuesday, June 7, 2022 at 9:18 AM
> *To: *columbus at lists.osc.edu <columbus at lists.osc.edu>
> *Subject: *Columbus Digest, Vol 112, Issue 2
> 
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> Today's Topics:
> 
>     1. Re: Installing Columbus with OpenMolcas (Hans Lischka)
>     2. Re: Installing Columbus with OpenMolcas (Felix Plasser)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Mon, 6 Jun 2022 13:03:40 -0500
> From: Hans Lischka <hans.lischka at univie.ac.at>
> To: columbus at lists.osc.edu
> Subject: Re: [Columbus] Installing Columbus with OpenMolcas
> Message-ID: <a4fb80f2-4d90-0e3a-19db-59944b0ac590 at univie.ac.at>
> Content-Type: text/plain; charset="UTF-8"; format=flowed
> 
> Hi Zihan,
> 
> Here is my interpretation of the problem:
> The file libma.a is missing in the loading process (should be in
> /zpengmei/columbus/Columbus/libma.a). This is GA library. You should
> find this file (and two others, like libga.a and a third one) in the
> libs directory of the GA installation. Copy them to the main Columbus
> directory
> 
> Best regards, Hans
> 
> On 6/5/2022 9:35 PM, Zihan Pengmei via Columbus wrote:
>> Dear Columbus developers, I am trying to compile a Columbus 7.0.2 
>> interfacing with openmolcas and sharc on the cluster(with intel 
>> compiler, mkl2020, intelmpi/2018.4), but having the following complaint: 
>> ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
>> 
>> Dear Columbus developers,
>> 
>>  ??????????????? I am trying to compile a Columbus 7.0.2 interfacing 
>> with openmolcas and sharc on the cluster(with intel compiler, mkl2020, 
>> intelmpi/2018.4), but having the following complaint:
>> 
>> e_2020_update1/mkl/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread 
>> -lm -ldl /zpengmei/columbus/Columbus/libma.a
>> 
>> ifort: error #10236: File not found:'/zpengmei/columbus/Columbus/libma.a'
>> 
>> gmake: *** [/zpengmei/columbus/Columbus/makefile:345: molcas.a] Error 1
>> 
>>  ??????????????? Just to clarify, I did git clone and compiled the 
>> openmolcas for columbus 7 from gitlab, one parallel version with 
>> intelmpi, mkl , intel compiler and ga 5.8.2, and another serial version 
>> with intel compiler, mkl.
>> 
>> In install.config, I tried MOLCAS/PMOLCAS both keywords with 
>> corresponding versions, but neither of them worked out and came up with 
>> this warning when installing standard.
>> 
>>  ??????????????? I checked openmolcas/libs and ga/libs and I didn?t find 
>> libma.a anywhere. Any help would be very useful!
>> 
>> Thanks,
>> 
>> Zihan Pengmei
>> 
>> 
>> _______________________________________________
>> Columbus mailing list
>> Columbus at lists.osc.edu
>> https://lists.osu.edu/mailman/listinfo/columbus 
> <https://lists.osu.edu/mailman/listinfo/columbus>
> 
> 
> 
> ------------------------------
> 
> Message: 2
> Date: Tue, 7 Jun 2022 14:17:34 +0000
> From: Felix Plasser <F.Plasser at lboro.ac.uk>
> To: "columbus at lists.osc.edu" <columbus at lists.osc.edu>
> Subject: Re: [Columbus] Installing Columbus with OpenMolcas
> Message-ID: <0d3fc882-a1be-0890-4057-c315ab687fca at lboro.ac.uk>
> Content-Type: text/plain; charset="utf-8"
> 
> Hi, I just remembered what this is. libma.a is only relevant for older
> versions of Molcas. You can deactivate libma.a by setting in install.config:
> 
> VMOLCAS 8.0
> 
> But, in any case, I will make this the default. I don't think that
> Columbus would be compatible with MOLCAS < 8 anyway ...
> 
> -Felix
> 
> On 06/06/2022 19:03, Hans Lischka via Columbus wrote:
>> ** THIS MESSAGE ORIGINATED OUTSIDE LOUGHBOROUGH UNIVERSITY **
>>
>> ** Be wary of links or attachments, especially if the email is 
>> unsolicited or you don't recognise the sender's email address. **
>>
>> Hi Zihan,
>>
>> Here is my interpretation of the problem:
>> The file libma.a is missing in the loading process (should be in
>> /zpengmei/columbus/Columbus/libma.a). This is GA library. You should
>> find this file (and two others, like libga.a and a third one) in the
>> libs directory of the GA installation. Copy them to the main Columbus
>> directory
>>
>> Best regards, Hans
>>
>> On 6/5/2022 9:35 PM, Zihan Pengmei via Columbus wrote:
>>> Dear Columbus developers, I am trying to compile a Columbus 7.0.2
>>> interfacing with openmolcas and sharc on the cluster(with intel
>>> compiler, mkl2020, intelmpi/2018.4), but having the following complaint:
>>> ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 
>>> ? ?
>>>
>>> Dear Columbus developers,
>>>
>>> ???????????????? I am trying to compile a Columbus 7.0.2 interfacing
>>> with openmolcas and sharc on the cluster(with intel compiler, mkl2020,
>>> intelmpi/2018.4), but having the following complaint:
>>>
>>> e_2020_update1/mkl/lib/intel64/libmkl_core.a -Wl,--end-group -lpthread
>>> -lm -ldl /zpengmei/columbus/Columbus/libma.a
>>>
>>> ifort: error #10236: File not 
>>> found:'/zpengmei/columbus/Columbus/libma.a'
>>>
>>> gmake: *** [/zpengmei/columbus/Columbus/makefile:345: molcas.a] Error 1
>>>
>>> ???????????????? Just to clarify, I did git clone and compiled the
>>> openmolcas for columbus 7 from gitlab, one parallel version with
>>> intelmpi, mkl , intel compiler and ga 5.8.2, and another serial version
>>> with intel compiler, mkl.
>>>
>>> In install.config, I tried MOLCAS/PMOLCAS both keywords with
>>> corresponding versions, but neither of them worked out and came up with
>>> this warning when installing standard.
>>>
>>> ???????????????? I checked openmolcas/libs and ga/libs and I didn?t find
>>> libma.a anywhere. Any help would be very useful!
>>>
>>> Thanks,
>>>
>>> Zihan Pengmei
>>>
>>>
>>> _______________________________________________
>>> Columbus mailing list
>>> Columbus at lists.osc.edu
>>> https://lists.osu.edu/mailman/listinfo/columbus 
> <https://lists.osu.edu/mailman/listinfo/columbus>
>>
>> _______________________________________________
>> Columbus mailing list
>> Columbus at lists.osc.edu
>> https://lists.osu.edu/mailman/listinfo/columbus 
> <https://lists.osu.edu/mailman/listinfo/columbus>
> 
> 
> 
> 
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