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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
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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">Much appreciated for all of advice! I actually later found this problem and successfully compiled the sequential version, but failed at installing PARALLEL.<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">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:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">(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?)
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">(Sorry for bothering on this, because I am running on cluster so it’s not easy to use precompiled 7.1 version.)<o:p></o:p></span></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">/zpengmei/columbus/Columbus/makefile:22: INCFILE= /zpengmei/columbus/Columbus/machine.cfg/linux64.ifc</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">/zpengmei/columbus/Columbus/makefile:50: GAVERSION=GA58:</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">/zpengmei/columbus/Columbus/makefile:65: PMAKE= yes</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">/zpengmei/columbus/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 -DGA50 -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">/zpengmei/columbus/Columbus/makefile:70: setting CPPDIRLOCAL 1</span><span class="apple-converted-space">
</span><span class="s1">to -I /zpengmei/columbus/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">/zpengmei/columbus/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 -DGA50 -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">/zpengmei/columbus/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">/zpengmei/columbus/Columbus/makefile:85: PLIBS= /zpengmei/columbus/Columbus/libglobal.a</span><span class="apple-converted-space">
</span><span class="s1">/zpengmei/columbus/Columbus/libarmci.a</span><span class="apple-converted-space">
</span><span class="s1">/zpengmei/columbus/Columbus/libtcgmsg-mpi.a </span><span class="apple-converted-space">
</span><span class="s1">/zpengmei/columbus/Columbus/</span><span class="s2">libma.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">/zpengmei/columbus/Columbus/makefile:90: setting PLIBS to</span><span class="apple-converted-space">
</span><span class="s1">/zpengmei/columbus/Columbus/libglobal.a</span><span class="apple-converted-space">
</span><span class="s1">/zpengmei/columbus/Columbus/libarmci.a</span><span class="apple-converted-space">
</span><span class="s1">/zpengmei/columbus/Columbus/libtcgmsg-mpi.a </span><span class="apple-converted-space">
</span><span class="s1">/zpengmei/columbus/Columbus/</span><span class="s2">libma.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">/zpengmei/columbus/Columbus/makefile:91: setting LIBS to</span><span class="apple-converted-space">
</span><span class="s1">/zpengmei/columbus/Columbus/colib.a</span><span class="apple-converted-space">
</span><span class="s1">/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 </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">/zpengmei/columbus/Columbus/makefile:92: setting LIBS2 to</span><span class="apple-converted-space">
</span><span class="s1">/zpengmei/columbus/Columbus/colib.a</span><span class="apple-converted-space">
</span><span class="s1">/zpengmei/columbus/Columbus/libmolcas_col.a</span><span class="apple-converted-space">
</span><span class="s1">/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 </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">/zpengmei/columbus/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">$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">/zpengmei/columbus/Columbus/libdalton2.a</span><span class="apple-converted-space">
</span><span class="s1">/zpengmei/columbus/Columbus/libglobal.a</span><span class="apple-converted-space">
</span><span class="s1">/zpengmei/columbus/Columbus/libarmci.a</span><span class="apple-converted-space">
</span><span class="s1">/zpengmei/columbus/Columbus/libtcgmsg-mpi.a </span><span class="apple-converted-space">
</span><span class="s1">/zpengmei/columbus/Columbus/</span><span class="s2">libma.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">/zpengmei/columbus/Columbus/colib.a</span><span class="apple-converted-space">
</span><span class="s1">/zpengmei/columbus/Columbus/libmolcas_col.a</span><span class="apple-converted-space">
</span><span class="s1">/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 </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">gfortran: error:</span><span class="apple-converted-space">
</span><span class="s1">/zpengmei/columbus/Columbus/libglobal.a: No such file or directory</span><o:p></o:p></p>
<p class="p1"><span class="s1">gfortran: error:</span><span class="apple-converted-space">
</span><span class="s1">/zpengmei/columbus/Columbus/libtcgmsg-mpi.a: No such file or directory</span><o:p></o:p></p>
<p class="p1"><span class="s1">gfortran: error:</span><span class="apple-converted-space">
</span><span class="s1">/zpengmei/columbus/Columbus/</span><span class="s2">libma.a</span><span class="s1">: No such file or directory</span><o:p></o:p></p>
<p class="p1"><span class="s1">gmake: *** [ /zpengmei/columbus/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</span><span class="apple-converted-space">
</span><span class="s1">/zpengmei/columbus/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">Much appreciated!<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Zihan Pengmei<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>Tuesday, June 7, 2022 at 9:18 AM<br>
<b>To: </b>columbus@lists.osc.edu <columbus@lists.osc.edu><br>
<b>Subject: </b>Columbus Digest, Vol 112, Issue 2<o:p></o:p></span></p>
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Today's Topics:<br>
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1. Re: Installing Columbus with OpenMolcas (Hans Lischka)<br>
2. Re: Installing Columbus with OpenMolcas (Felix Plasser)<br>
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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 complaint: <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 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 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>
<br>
<br>
<br>
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<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 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 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 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>
><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>
<br>
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End of Columbus Digest, Vol 112, Issue 2<br>
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