[Columbus] COLUMBUS-MOLCAS link
Kalpa Dihingia
20jyotikalpa15 at gmail.com
Wed Aug 9 07:34:33 EDT 2023
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!1mw4cJNqZimPiAaD8RzxMyHR3iYHTUmLlrSgZK2Q_kUPx-grs-hj8k3JjjHCvGCpxQT21WNnuV02bZJE7OxagnV-gk8p$
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=$(FFLAGS)
PARALLELKEYS=parallel:mpi
DPARALLELKEYS=-DPARALLEL -DMPI
MOLCASKEYS=molcas:molcas_int64
DMOLCASKEYS=-DMOLCAS -DMOLCAS_INT64
STATIC=-static -static-libgcc
------------------------------------------------------------------------
cpan.tar
/opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/install.log.cpan
starting installation of cpan package
path=
/opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/Columbus
Starting colperl CPAN installation ...
cpan package installation successful
After that I have executed the command: ./install.automatic -p linux64.ifc
standard and the following output have come: (click here
<https://urldefense.com/v3/__https://drive.google.com/drive/folders/1MFakZM1LiHmvmUOk76fTxBASU3nt-2BO?usp=drive_link__;!!KGKeukY!1mw4cJNqZimPiAaD8RzxMyHR3iYHTUmLlrSgZK2Q_kUPx-grs-hj8k3JjjHCvGCpxQT21WNnuV02bZJE7Oxago_Comew$ >
to get the
<https://urldefense.com/v3/__https://drive.google.com/file/d/1UwQ60qvlfMJEpBqyJZm2bRt0_reCjn7g/view?usp=sharing__;!!KGKeukY!1mw4cJNqZimPiAaD8RzxMyHR3iYHTUmLlrSgZK2Q_kUPx-grs-hj8k3JjjHCvGCpxQT21WNnuV02bZJE7OxagtJyGdA-$ >
install.log.standard
<https://urldefense.com/v3/__https://drive.google.com/file/d/1UwQ60qvlfMJEpBqyJZm2bRt0_reCjn7g/view?usp=sharing__;!!KGKeukY!1mw4cJNqZimPiAaD8RzxMyHR3iYHTUmLlrSgZK2Q_kUPx-grs-hj8k3JjjHCvGCpxQT21WNnuV02bZJE7OxagtJyGdA-$ >
<https://urldefense.com/v3/__https://drive.google.com/file/d/1UwQ60qvlfMJEpBqyJZm2bRt0_reCjn7g/view?usp=sharing__;!!KGKeukY!1mw4cJNqZimPiAaD8RzxMyHR3iYHTUmLlrSgZK2Q_kUPx-grs-hj8k3JjjHCvGCpxQT21WNnuV02bZJE7OxagtJyGdA-$ >
, install.log.cpan
<https://urldefense.com/v3/__https://drive.google.com/file/d/1QML9d8RdhEJbCu1F1wU5SuLP6VAES10d/view?usp=sharing__;!!KGKeukY!1mw4cJNqZimPiAaD8RzxMyHR3iYHTUmLlrSgZK2Q_kUPx-grs-hj8k3JjjHCvGCpxQT21WNnuV02bZJE7OxagqAwqUna$ >
, install.config
<https://urldefense.com/v3/__https://drive.google.com/file/d/1-n6E9akc-m8IXTQPYCBqBaOr9o26LGl9/view?usp=sharing__;!!KGKeukY!1mw4cJNqZimPiAaD8RzxMyHR3iYHTUmLlrSgZK2Q_kUPx-grs-hj8k3JjjHCvGCpxQT21WNnuV02bZJE7Oxaggj2v4Qk$ >
)
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!1mw4cJNqZimPiAaD8RzxMyHR3iYHTUmLlrSgZK2Q_kUPx-grs-hj8k3JjjHCvGCpxQT21WNnuV02bZJE7OxagsoWRWoQ$ >
)
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!1mw4cJNqZimPiAaD8RzxMyHR3iYHTUmLlrSgZK2Q_kUPx-grs-hj8k3JjjHCvGCpxQT21WNnuV02bZJE7OxagvcF_sZ3$ >
for
the files)
I installed this OpenMolcas version by using git clone
https://urldefense.com/v3/__https://gitlab.com/Molcas/OpenMolcas.git__;!!KGKeukY!1mw4cJNqZimPiAaD8RzxMyHR3iYHTUmLlrSgZK2Q_kUPx-grs-hj8k3JjjHCvGCpxQT21WNnuV02bZJE7OxagsHOMGxG$ 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!1mw4cJNqZimPiAaD8RzxMyHR3iYHTUmLlrSgZK2Q_kUPx-grs-hj8k3JjjHCvGCpxQT21WNnuV02bZJE7OxagtKkHRJf$ (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!1mw4cJNqZimPiAaD8RzxMyHR3iYHTUmLlrSgZK2Q_kUPx-grs-hj8k3JjjHCvGCpxQT21WNnuV02bZJE7OxagnV-gk8p$
>
> 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!1mw4cJNqZimPiAaD8RzxMyHR3iYHTUmLlrSgZK2Q_kUPx-grs-hj8k3JjjHCvGCpxQT21WNnuV02bZJE7OxaguxORzKs$
>
>
> https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus/parallel/parallel_general.html__;!!KGKeukY!1mw4cJNqZimPiAaD8RzxMyHR3iYHTUmLlrSgZK2Q_kUPx-grs-hj8k3JjjHCvGCpxQT21WNnuV02bZJE7OxagsCKqqvj$
>
>
> https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus/columbus_molcas_link.html__;!!KGKeukY!1mw4cJNqZimPiAaD8RzxMyHR3iYHTUmLlrSgZK2Q_kUPx-grs-hj8k3JjjHCvGCpxQT21WNnuV02bZJE7OxaguaE1sGE$
>
> 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!1mw4cJNqZimPiAaD8RzxMyHR3iYHTUmLlrSgZK2Q_kUPx-grs-hj8k3JjjHCvGCpxQT21WNnuV02bZJE7OxaghVSDRVM$
>
> *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!1mw4cJNqZimPiAaD8RzxMyHR3iYHTUmLlrSgZK2Q_kUPx-grs-hj8k3JjjHCvGCpxQT21WNnuV02bZJE7OxaghVSDRVM$
>>>>> <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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