[Columbus] COLUMBUS-MOLCAS link
Kalpa Dihingia
20jyotikalpa15 at gmail.com
Tue Aug 8 10:38:01 EDT 2023
I downloaded the precompiled executables using *wget*
https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus-web/releases/Col7.2_2022-09-23_linux64.ifc_bin.tar.gz__;!!KGKeukY!3J6IqkN6GCd5s09lzfL85k0fwbielTAUSdLd9eE5CB2wDJN3IaAwizNSaRg1JJ-fXAZO9_L1EHMyQ7hxTcI_IhdkKTLt$
*Thank you !*
Kalpajyoti Dihingia
Research Scholar,
Department of Chemistry,
Institute of Science,
Banaras Hindu University, Varanasi-221005
Phone no: 7576867088, 9707836598
On Tue, Aug 8, 2023 at 8:03 PM Felix Plasser <F.Plasser at lboro.ac.uk> wrote:
> The first error is
>
> /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus/source/dalton2:
> No such file or directory
>
> Did you download the source code or the precompiled executables?
> On 08/08/2023 13:43, Kalpa Dihingia 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. **
> Thank you Dr Rene for your kind response.
> I have just removed the perl line from install.config and ran the
> following 2 lines (for trial) logging as a user
>
> ./install.automatic -p linux64.ifc cpan standard grad parallel
> ./install.automatic -p linux64.ifc standard grad parallel
> And got the same error:
> [kalpa at compute Col7.2_2022-09-23_linux64_parallel]$ ./install.automatic
> -p linux64.ifc cpan standard grad parallel
>
> install.automatic bash version 09/2022 (fp)
>
> install will not extract the source code, hence it must have been
> extracted before
> packageid CPAN
> packageid STANDARD
> packageid GRAD
> packageid PARALLEL
> --> COMPRESS
> Using $COLUMBUS/colperl as perl interpreter
> ============================
> settings : CPPL = cpp -E -traditional
> : PERL =
> /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus/colperl
> : RANLIB = /usr/bin/ranlib
> : GMAKE = gmake
> : GREP = /bin/grep
> : TAR = /bin/tar
> : GUNZIP = /bin/gunzip
> : BLASLIBRARY = -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
> : 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
> : COLUMBUS =
> /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus
> : DALTON =
> /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus/source/dalton
> : DALTON2 =
> : GACOMMUNICATION = MPI
> : MPI_MAINDIR = /opt/compilers/mpich/3.4.3
> : MPI_LIBS = /opt/compilers/mpich/3.4.3/lib/libmpich.a
>
> : MPI_STARTUP = /opt/compilers/mpich/3.4.3/bin/mpirun -np
> _NPROC_ _EXE_ _EXEOPTS_
> : PSCRIPT =
> : MPI_FC = /opt/compilers/mpich/3.4.3/bin/mpif90 -Wl -z
> muldefs
> : MPI_LD = /opt/compilers/mpich/3.4.3/bin/mpif90 -Wl,
> -z muldefs
> : MPI_CC = /opt/compilers/mpich/3.4.3/bin/mpicc
> : MOLCAS = /opt/SOFTWARES/openmolcas/parallel_Mlcs
> : VMOLCAS =
> : PMOLCAS =
> : MCFLAGS =
> : INSTALLOPTION = NOGA_INSTALL
> : COLUMBUSVERSION = 7.2
> : GAVERSION = GA53
> ============================
> ---------- configuration file Columbus/machine.cfg/linux64.ifc
> ------------------
> FORTRAN=ifort -c -nowarn -mkl=sequential
> FFLAGS= -i8 -O2
> FFLAGSCARE= -i8 -O0 -g -noautomatic
> FFLAGS2= -i8 -O2 -noautomatic
> CFLAGS= -DLINUX -DBIT64 -DINT64
> CXX=icpc -c
> CC=gcc -c -O $(CFLAGS)
> CCMOLDEN=gcc -c -DDOBACK -DHASTIMER -DCOLOR_OFFSET=0.0
> LOADER=ifort -z muldefs
> MOLDENLIBS= -L/usr/X11R6/lib -lX11 -lm
> AR=ar rv
> ARX=ar x
> CPPDIR=-I$(DALTON_DIR)/include -DCOLUMBUS -DSYS_LINUX -DPTR64 -Df90
> -DVAR_BLAS3 -DINT64
> SPEC=$(COLUMBUS)/special/UNIX
> KOPC=$(SPEC)/fdate.c $(SPEC)/fwtime.c $(SPEC)/hostnm.c \
> $(SPEC)/flushstdout.c $(SPEC)/fsize.c $(SPEC)/getputvec.c $(SPEC)/workdir.c
> CDEF=icc -c -DFLUSH -DINT64 -DEXTNAME -I$(SPEC)
> YES=1
> FIXED=-fixed
> FREE=-free
> OBJECTSCARE=mcscf8.o gdiis.o givens.o suscal.o transmo.o polyhes.o
> utilities.o dzero.o
> OBJECTSCAREFREE= ciudg_loop.o potentialmodfree.o potenrg.o
> BLASCONVERSION=StoDblas
> KEYWORDS=jsc:unix:linux:milstd1753:bit64:format:blas2:blas3:pipemode:f90:f95:int64:molcas_int64:noenvsupport:shavittgraph:ga50:molcas_label10
>
> DKEYWORDS=-DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2
> -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -DGA50
> -DMOLCAS_LABEL10
> DALTON2CPP=-DRCLU4 -DVAR_IFC -DSYS_LINUX -D_FILE_OFFSET_BITS=64 -DVAR_MFDS
> -DIMPLICIT_NONE
> MOLCASFF=$(FFLAGS)
> PARALLELKEYS=parallel:mpi
> DPARALLELKEYS=-DPARALLEL -DMPI
> MOLCASKEYS=molcas:molcas_int64
> DMOLCASKEYS=-DMOLCAS -DMOLCAS_INT64
> STATIC=-static -static-libgcc
> ------------------------------------------------------------------------
> cpan.tar
> /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/install.log.cpan
> starting installation of cpan package
> path= /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus
> Starting colperl CPAN installation ...
> cpan package installation successful
> standard.tar
> /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/install.log.standard
> starting installation of standard package
> path= /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus
> cp: cannot stat
> ‘/opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus/source/potential/pot_reduce.py’:
> No such file or directory
> installation of standard package failed
> check
> /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/install.log.standard
> for details
> [kalpa at compute Col7.2_2022-09-23_linux64_parallel]$
>
> *Please look at the files attached.*
>
>
>
> *Thank you !*
>
> Kalpajyoti Dihingia
> Research Scholar,
> Department of Chemistry,
> Institute of Science,
> Banaras Hindu University, Varanasi-221005
> Phone no: 7576867088, 9707836598
>
>
>
>
>
>
>
>
>
> On Tue, Aug 8, 2023 at 5:47 PM Rene F. K. Spada <rfkspada at gmail.com>
> wrote:
>
>> Hi Kalpa,
>>
>> You are having a lot of errors related to perl.
>>
>> "Can't locate Shell.pm in @INC (you may need to install the Shell module)
>> (@INC entries checked: /root/perl5/lib/perl5
>> /opt/compilers/perl/5.38/lib/site_perl/5.38.0/x86_64-linux
>> /opt/compilers/perl/5.38/lib/site_perl/5.38.0
>> /opt/compilers/perl/5.38/lib/5.38.0/x86_64-linux
>> /opt/compilers/perl/5.38/lib/5.38.0) at
>> /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus/StoDblas
>> line 8."
>>
>> I believe you can remove the PERL variable from your install.config file.
>> This will make Columbus use colperl. Could you test it?
>>
>> I see from the screenshots that you are trying to install it as root. I
>> would also suggest installing it as a user, not as root.
>>
>> I believe these hints won't solve your problem but would make then a
>> better.
>>
>> Best,
>>
>>
>>
>> Em ter., 8 de ago. de 2023 às 07:57, Kalpa Dihingia via Columbus <
>> columbus at lists.osc.edu> escreveu:
>>
>>> Sure, sir Here I have attached the files. Thank you ! Kalpajyoti
>>> Dihingia Research Scholar, Department of Chemistry, Institute of Science,
>>> Banaras Hindu University, Varanasi-221005 Phone no: 7576867088,
>>> 9707836598On Tue, Aug 8, 2023 at 4: 17
>>> Sure, sir
>>> Here I have attached the files.
>>>
>>> *Thank you !*
>>>
>>> Kalpajyoti Dihingia
>>> Research Scholar,
>>> Department of Chemistry,
>>> Institute of Science,
>>> Banaras Hindu University, Varanasi-221005
>>> Phone no: 7576867088, 9707836598
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> On Tue, Aug 8, 2023 at 4:17 PM Felix Plasser <F.Plasser at lboro.ac.uk>
>>> wrote:
>>>
>>>> Hi Kalpa,
>>>>
>>>> The OpenMolcas interface can be a bit tricky. If you attach, the
>>>> install.config and install.log.standard files, then I can have a look. I
>>>> can't actually read those screenshots you sent ...
>>>>
>>>> -Felix
>>>> On 08/08/2023 09:16, Kalpa Dihingia 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. **
>>>> Dear Columbus development team I am working with both columbus and
>>>> OpenMolcas quantum chemistry software. But OpenMolcas is limited to RASSCF
>>>> and CASPT2 level of theory, that is why I want to interface between both
>>>> the softwares (both of calling
>>>> Dear Columbus development team
>>>> I am working with both *columbus and OpenMolcas quantum chemistry
>>>> software*. But OpenMolcas is limited to RASSCF and CASPT2 level of
>>>> theory, that is why I want to interface between both the softwares (both of
>>>> calling OpenMolcas from columbus and Columbus from OpenMolcas).
>>>>
>>>> I downloaded Columbus using: *wget*
>>>> https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus-web/releases/Col7.2_2022-09-23_linux64.ifc_bin.tar.gz__;!!KGKeukY!3J6IqkN6GCd5s09lzfL85k0fwbielTAUSdLd9eE5CB2wDJN3IaAwizNSaRg1JJ-fXAZO9_L1EHMyQ7hxTcI_IhdkKTLt$
>>>> <https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus-web/releases/Col7.2_2022-09-23_linux64.ifc_bin.tar.gz__;!!KGKeukY!xDHZY9lud6MjdKeAaC-sQ5olmflWmQdXzgQoqKKtirVJYrBEvRfttWBkKA28piMH08rWhs5zkh80_eZQkxh86z5hCjX2$>
>>>>
>>>> I followed the columbus documentation but was not able to compile it
>>>> properly. Can anyone please let me know how to solve this problem
>>>>
>>>> I did the following:
>>>> *Step 1: *Edited the install.config:
>>>> [image: image.png]
>>>>
>>>> *./install.automatic -p linux64.ifc standard grad parallel *
>>>> [image: image.png]
>>>>
>>>> [image: image.png]
>>>>
>>>>
>>>>
>>>>
>>>> *Thank you !*
>>>>
>>>> Kalpajyoti Dihingia
>>>> Research Scholar,
>>>> Department of Chemistry,
>>>> Institute of Science,
>>>> Banaras Hindu University, Varanasi-221005
>>>> Phone no: 7576867088, 9707836598
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>> _______________________________________________
>>>> Columbus mailing listColumbus at lists.osc.eduhttps://lists.osu.edu/mailman/listinfo/columbus
>>>>
>>>> _______________________________________________
>>> Columbus mailing list
>>> Columbus at lists.osc.edu
>>> https://lists.osu.edu/mailman/listinfo/columbus
>>>
>>
>>
>> --
>>
>>
>> *Rene Felipe Keidel Spada Físico por Formação, Humano por Natureza *
>> *Instituto Tecnológico de Aeronáutica*
>>
>
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