[Columbus] Installing Columbus with OpenMolcas

Felix Plasser F.Plasser at lboro.ac.uk
Wed Jun 8 09:42:00 EDT 2022 

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Hi, just a quick comment on this:

I would use "sockets" for single-node usage.

MPI-PR is better for multinode usage but, as far as I remember, MPI-PR 
requires a slight modification in the source code (at some point we 
should include that as a preprocessor option).

TCGMSG is more of a historical option, I think.

-Felix

On 07/06/2022 22:01, Hans Lischka via Columbus wrote:
>
>
> 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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>>
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