[Columbus] COLUMBUS-MOLCAS link
Rene F. K. Spada
rfkspada at gmail.com
Wed Aug 9 08:33:05 EDT 2023
Hi Kalpa,
I believe it is better to first make the standard installation of Columbus
and OpenMolcas work, and after that we can make the parallel version work.
You are having problems related to MPI and GlobalArrays too, so lets
deal with that later.
As you can see from your files, the standard installation worked before you
added the MOLCAS path to it. Nice.
Concerning your version of OpenMolcas. It seems that you compiled it using
the gnu compilers (gfortran, gcc,...) while you are using ifort to compile
Columbus. So you need to provide the gfortran library to ifort. A location
to do this is on the machine.cfg/linux64.ifc file, add -lgfortran do the
FORTRAN line. It should be something like this:
FORTRAN=ifort -c -nowarn -mkl=sequential -lgfortran
Or whatever you have between FORTRAN=ifort and -lgfortran.
Or you can recompile OpenMolcas with the same compilers used for Columbus
and then use this version of OpenMolcas to link to Columbus.
But did you try to run ./install.automatic -p linux64.ifc standard with the
OpenMolcas for Columbus 7 path?
Best,
Rene
Em qua., 9 de ago. de 2023 às 08:35, Kalpa Dihingia <
20jyotikalpa15 at gmail.com> escreveu:
> Dear sir
> Thank you very much for your suggestions, I am trying to follow step by
> steps:
> First I have downloaded the source release using wget
> https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus-web/releases/Col7.2_2022-09-23_linux64.ifc_src.tar.gz__;!!KGKeukY!y2FsqkKv3VpwCWuLh_3owgYW8sqFdzQmuAbE-sqVN4cGJu853AKttRK1ogz2atI4By6l4cy8IbAShRdUdLEp$
>
> Then extracted using tar -zxvf Col7.2_2022-09-23_linux64.ifc_src.tar.gz
> then I did ./install.automatic cpan
> The following outputs have come.
> [kalpa at compute Col7.2_2022-09-23_linux64.ifc_src]$ ./install.automatic
> cpan
>
> install.automatic bash version 09/2022 (fp)
>
> install will neither extract nor port source code
> this assumes that the source code has been extracted and ported before
> packageid CPAN
> --> COMPRESS
> Using $COLUMBUS/colperl as perl interpreter
> ============================
> settings : CPPL = cpp -E -traditional
> : PERL =
> /opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/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/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/Columbus
>
> : DALTON =
> /opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/Columbus/source/dalton
>
> : DALTON2 =
> : GACOMMUNICATION = MPI
> : MPI_MAINDIR =
> /cm/shared/apps/intel/compilers_and_libraries/2018.4.274/linux/mpi/intel64
> : MPI_LIBS =
> /cm/shared/apps/intel/compilers_and_libraries/2018.4.274/linux/mpi/intel64/lib/libmpi.a
>
> : MPI_STARTUP = mpirun -np _NPROC_ _EXE_ _EXEOPTS_
> : PSCRIPT =
> : MPI_FC = mpiifort -z muldefs
> : MPI_LD = mpiifort -z muldefs
> : MPI_CC = mpicc
> : MOLCAS =
> : 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=$(FFLAGS)
> PARALLELKEYS=parallel:mpi
> DPARALLELKEYS=-DPARALLEL -DMPI
> MOLCASKEYS=molcas:molcas_int64
> DMOLCASKEYS=-DMOLCAS -DMOLCAS_INT64
> STATIC=-static -static-libgcc
> ------------------------------------------------------------------------
> cpan.tar
> /opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/install.log.cpan
> starting installation of cpan package
> path=
> /opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/Columbus
> Starting colperl CPAN installation ...
> cpan package installation successful
>
>
> After that I have executed the command: ./install.automatic -p
> linux64.ifc standard and the following output have come: (click here
> <https://urldefense.com/v3/__https://drive.google.com/drive/folders/1MFakZM1LiHmvmUOk76fTxBASU3nt-2BO?usp=drive_link__;!!KGKeukY!y2FsqkKv3VpwCWuLh_3owgYW8sqFdzQmuAbE-sqVN4cGJu853AKttRK1ogz2atI4By6l4cy8IbAShWHFvdXX$ >
> to get the
> <https://urldefense.com/v3/__https://drive.google.com/file/d/1UwQ60qvlfMJEpBqyJZm2bRt0_reCjn7g/view?usp=sharing__;!!KGKeukY!y2FsqkKv3VpwCWuLh_3owgYW8sqFdzQmuAbE-sqVN4cGJu853AKttRK1ogz2atI4By6l4cy8IbAShQbxN4hE$ >
> install.log.standard
> <https://urldefense.com/v3/__https://drive.google.com/file/d/1UwQ60qvlfMJEpBqyJZm2bRt0_reCjn7g/view?usp=sharing__;!!KGKeukY!y2FsqkKv3VpwCWuLh_3owgYW8sqFdzQmuAbE-sqVN4cGJu853AKttRK1ogz2atI4By6l4cy8IbAShQbxN4hE$ >
>
> <https://urldefense.com/v3/__https://drive.google.com/file/d/1UwQ60qvlfMJEpBqyJZm2bRt0_reCjn7g/view?usp=sharing__;!!KGKeukY!y2FsqkKv3VpwCWuLh_3owgYW8sqFdzQmuAbE-sqVN4cGJu853AKttRK1ogz2atI4By6l4cy8IbAShQbxN4hE$ >
> , install.log.cpan
> <https://urldefense.com/v3/__https://drive.google.com/file/d/1QML9d8RdhEJbCu1F1wU5SuLP6VAES10d/view?usp=sharing__;!!KGKeukY!y2FsqkKv3VpwCWuLh_3owgYW8sqFdzQmuAbE-sqVN4cGJu853AKttRK1ogz2atI4By6l4cy8IbAShf5bSucl$ >
> , install.config
> <https://urldefense.com/v3/__https://drive.google.com/file/d/1-n6E9akc-m8IXTQPYCBqBaOr9o26LGl9/view?usp=sharing__;!!KGKeukY!y2FsqkKv3VpwCWuLh_3owgYW8sqFdzQmuAbE-sqVN4cGJu853AKttRK1ogz2atI4By6l4cy8IbAShfzdlRcv$ >
> )
> And till now I have not edited the install.config file.
>
>
> Now I have executed ./install.automatic -p linux64.ifc parallel ( check
> install.log.parallel
> <https://urldefense.com/v3/__https://drive.google.com/file/d/1o3HMPDmbQyEJ_0-chKEXoYbbxTC9kYGO/view?usp=sharing__;!!KGKeukY!y2FsqkKv3VpwCWuLh_3owgYW8sqFdzQmuAbE-sqVN4cGJu853AKttRK1ogz2atI4By6l4cy8IbAShZnBBmbL$ >
> )
>
> After that I have added the MOLCAS path in the install.config file and
> executed ./install.automatic -p linux64.ifc standard parallel ( click here
> <https://urldefense.com/v3/__https://drive.google.com/drive/folders/1FjkawiAvQicqQ5Sf_TYZV4zuoDN6Vcam?usp=drive_link__;!!KGKeukY!y2FsqkKv3VpwCWuLh_3owgYW8sqFdzQmuAbE-sqVN4cGJu853AKttRK1ogz2atI4By6l4cy8IbAShY27cyMo$ > for
> the files)
>
> I installed this OpenMolcas version by using git clone
> https://urldefense.com/v3/__https://gitlab.com/Molcas/OpenMolcas.git__;!!KGKeukY!y2FsqkKv3VpwCWuLh_3owgYW8sqFdzQmuAbE-sqVN4cGJu853AKttRK1ogz2atI4By6l4cy8IbAShW6WabCc$ earlier and I was working with
> this version.
>
> I tried to install from
> https://urldefense.com/v3/__https://gitlab.com/columbus-program-system/OpenMolcas.git__;!!KGKeukY!y2FsqkKv3VpwCWuLh_3owgYW8sqFdzQmuAbE-sqVN4cGJu853AKttRK1ogz2atI4By6l4cy8IbAShSnkm798$ (OpenMolcas for
> Columbus 7)also, but the problem is that after execution of the make
> command it gave the following:
>
> [100%] Building Fortran object CMakeFiles/espf.exe.dir/src/espf/main.f.o
> [100%] Linking Fortran executable bin/espf.exe
> [100%] Built target espf.exe
> Scanning dependencies of target pymolcas
> [100%] Generating pymolcas_
> *** Warning! Could not find a proper directory to install pymolcas
>
> *** Check that there is a directory in your PATH with write access
> *** (for example /home/kalpa/bin) and restart the installation
>
> *** You have to put pymolcas in any directory in your PATH
> [100%] Built target pymolcas
> [kalpa at compute build]$ ls
>
>
> After that I gave a path in the /home/kalpa/bin to install pymolcas and
> the only "pymolcas" executable got copied to the /home/kalpa/bin. and no
> pymolcas was there in the /opt/SOFTWARES/COLUMBUS/parallel/OpenMolcas/OpenMolcas
> directory which I defined earlier. and it's getting failed in the tests.
> For that reason I used the installed version of OpenMolcas in my system and
> its also showing a lot of problem in executing ./install.automatic -p
> linux64.ifc standard parallel
>
> used the following command while installing openmolcas
>
> *cmake -DLINALG=MKL -D CMAKE_INSTALL_PREFIX=/path/to/installation ..*
>
>
> Please let me know what mistake I am making right now, I am not able to
> understand the errors...
>
>
> *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 8:26 PM Felix Plasser <F.Plasser at lboro.ac.uk>
> wrote:
>
>> ok! So, the first thing to do is to get the source release
>>
>> wget
>> https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus-web/releases/Col7.2_2022-09-23_linux64.ifc_src.tar.gz__;!!KGKeukY!y2FsqkKv3VpwCWuLh_3owgYW8sqFdzQmuAbE-sqVN4cGJu853AKttRK1ogz2atI4By6l4cy8IbAShRdUdLEp$
>>
>> Then you can work your way up. I would start with the basic installation
>> and then include the parallel parts and OpenMolcas.
>>
>> See the following pages
>>
>> https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus/installation.html__;!!KGKeukY!y2FsqkKv3VpwCWuLh_3owgYW8sqFdzQmuAbE-sqVN4cGJu853AKttRK1ogz2atI4By6l4cy8IbAShaDxeN-m$
>>
>>
>> https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus/parallel/parallel_general.html__;!!KGKeukY!y2FsqkKv3VpwCWuLh_3owgYW8sqFdzQmuAbE-sqVN4cGJu853AKttRK1ogz2atI4By6l4cy8IbAShXl_snSu$
>>
>>
>> https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus/columbus_molcas_link.html__;!!KGKeukY!y2FsqkKv3VpwCWuLh_3owgYW8sqFdzQmuAbE-sqVN4cGJu853AKttRK1ogz2atI4By6l4cy8IbAShbn4i2r4$
>>
>> None of this is particularly straightforward, sorry. But it is possible
>> ...
>> On 08/08/2023 15:38, 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. **
>> 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!y2FsqkKv3VpwCWuLh_3owgYW8sqFdzQmuAbE-sqVN4cGJu853AKttRK1ogz2atI4By6l4cy8IbAShZZthGEa$
>>
>> *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!y2FsqkKv3VpwCWuLh_3owgYW8sqFdzQmuAbE-sqVN4cGJu853AKttRK1ogz2atI4By6l4cy8IbAShZZthGEa$
>>>>>> <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*
>>>>
>>>
--
*Rene Felipe Keidel SpadaFísico por Formação, Humano por Natureza*
*Instituto Tecnológico de Aeronáutica*
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