[Columbus] Installing Columbus with OpenMolcas
Felix Plasser
F.Plasser at lboro.ac.uk
Wed Jun 8 09:36:28 EDT 2022
Hi Zihan,
The filenames of the library files depend on the GA compilation and the version. The main file used to be called libglobal.a, now it is called libga.a, etc. At the end of the day, you just have to make sure that the makefile uses the files you actually have. Columbus just cares about the API and should work independently of the filenames. In my case I am doing the following:
Download the GA-5.7 release
MPICC=mpiicc MPIF77=mpiifort ./configure --with-sockets
make
cp ./.libs/libga.a ./armci/.libs/libarmci.a $COLUMBUS
For COLUMBUS I am using the attached install.config file. The crucial bits are
GACOMMUNICATION MPI
GAVERSION GA53
Inside the makefile this translates to
ifeq ("$(GAVERSION)","GA53")
PLIBS:=$(COLD)/libga.a $(COLD)/libarmci.a $(MPI_LIBS)
So, Columbus is now looking for libga.a and libarmci.a, which are the two files I actually have.
If you don't want to mess with install.config, you can also modify the PLIBS directly in the makefile to reflect the library files you have from GA.
-Felix
On 07/06/2022 20:47, 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><mailto:zpengmei at uchicago.edu>
Date: Tuesday, June 7, 2022 at 10:02 AM
To: columbus at lists.osc.edu<mailto:columbus at lists.osc.edu> <columbus at lists.osc.edu><mailto: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 1 to -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 1 to -I /zpengmei/columbus/Columbus/source/dalton/include -DCOLUMBUS -DSYS_LINUX -DPTR64 -Df90 -DVAR_BLAS3 -DINT64 -DPARALLEL -DMPI
/zpengmei/columbus/Columbus/makefile:81: setting DKEYWORDSLOCAL 3 to -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.o 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 /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><mailto:columbus-bounces+zpengmei=uchicago.edu at lists.osc.edu> on behalf of columbus-request at lists.osc.edu<mailto:columbus-request at lists.osc.edu> <columbus-request at lists.osc.edu><mailto:columbus-request at lists.osc.edu>
Date: Tuesday, June 7, 2022 at 9:18 AM
To: columbus at lists.osc.edu<mailto:columbus at lists.osc.edu> <columbus at lists.osc.edu><mailto: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><mailto:hans.lischka at univie.ac.at>
To: columbus at lists.osc.edu<mailto:columbus at lists.osc.edu>
Subject: Re: [Columbus] Installing Columbus with OpenMolcas
Message-ID: <a4fb80f2-4d90-0e3a-19db-59944b0ac590 at univie.ac.at><mailto: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<mailto:Columbus at lists.osc.edu>
> 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><mailto:F.Plasser at lboro.ac.uk>
To: "columbus at lists.osc.edu"<mailto:columbus at lists.osc.edu> <columbus at lists.osc.edu><mailto:columbus at lists.osc.edu>
Subject: Re: [Columbus] Installing Columbus with OpenMolcas
Message-ID: <0d3fc882-a1be-0890-4057-c315ab687fca at lboro.ac.uk><mailto: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<mailto:Columbus at lists.osc.edu>
>> https://lists.osu.edu/mailman/listinfo/columbus
>
> _______________________________________________
> Columbus mailing list
> Columbus at lists.osc.edu<mailto:Columbus at lists.osc.edu>
> https://lists.osu.edu/mailman/listinfo/columbus
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