[Columbus] COLUMBUS-MOLCAS link
Kalpa Dihingia
20jyotikalpa15 at gmail.com
Wed Aug 9 09:08:15 EDT 2023
Thank you Dr. Rene for reviewing my files.
I added FORTRAN=ifort -c -nowarn -mkl=sequential -lgfortran to the
FORTRAN line and then I have put the MOLCAS path to the install.config
file. After that I have executed ./install.automatic -p linux64.ifc
standard . I found the following errors, I have attached the related files
with this mail.
STATIC=-static -static-libgcc
------------------------------------------------------------------------
standard.tar
/opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/install.log.standard
starting installation of standard package
path=
/opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/Columbus
installation of standard package failed
check
/opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/install.log.standard
for details
If I do not add the MOLCAS path to the install.config and add FORTRAN=ifort
-c -nowarn -mkl=sequential -lgfortran to the machine.cfg/linux64.ifc
file of FORTRAN line and run ./install.automatic -p linux64.ifc standard, it
works. Problem is coming after the addition of the MOLCAS path. Can you
please let me know what I should do...
*Thank you !*
Kalpajyoti Dihingia
Research Scholar,
Department of Chemistry,
Institute of Science,
Banaras Hindu University, Varanasi-221005
Phone no: 7576867088, 9707836598
On Wed, Aug 9, 2023 at 5:59 PM Rene F. K. Spada <rfkspada at gmail.com> wrote:
> 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!1gSKlKYpuJiFfUs1e3VnJq2tBX1nNJhichXlD-CahD_F5BrUCsRkaXAEHsWZaANyQDa7KNewF2HBoPe7qXFRrpTcVH0k$
>>
>> 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=$(FFLAGS)
>> PARALLELKEYS=parallel:mpi
>> DPARALLELKEYS=-DPARALLEL -DMPI
>> MOLCASKEYS=molcas:molcas_int64
>> DMOLCASKEYS=-DMOLCAS -DMOLCAS_INT64
>> STATIC=-static -static-libgcc
>> ------------------------------------------------------------------------
>> cpan.tar
>> /opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/install.log.cpan
>> starting installation of cpan package
>> path=
>> /opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/Columbus
>> Starting colperl CPAN installation ...
>> cpan package installation successful
>>
>>
>> After that I have executed the command: ./install.automatic -p
>> linux64.ifc standard and the following output have come: (click here
>> <https://urldefense.com/v3/__https://drive.google.com/drive/folders/1MFakZM1LiHmvmUOk76fTxBASU3nt-2BO?usp=drive_link__;!!KGKeukY!1gSKlKYpuJiFfUs1e3VnJq2tBX1nNJhichXlD-CahD_F5BrUCsRkaXAEHsWZaANyQDa7KNewF2HBoPe7qXFRrokzyCez$ >
>> to get the
>> <https://urldefense.com/v3/__https://drive.google.com/file/d/1UwQ60qvlfMJEpBqyJZm2bRt0_reCjn7g/view?usp=sharing__;!!KGKeukY!1gSKlKYpuJiFfUs1e3VnJq2tBX1nNJhichXlD-CahD_F5BrUCsRkaXAEHsWZaANyQDa7KNewF2HBoPe7qXFRrl1Udeit$ >
>> install.log.standard
>> <https://urldefense.com/v3/__https://drive.google.com/file/d/1UwQ60qvlfMJEpBqyJZm2bRt0_reCjn7g/view?usp=sharing__;!!KGKeukY!1gSKlKYpuJiFfUs1e3VnJq2tBX1nNJhichXlD-CahD_F5BrUCsRkaXAEHsWZaANyQDa7KNewF2HBoPe7qXFRrl1Udeit$ >
>>
>> <https://urldefense.com/v3/__https://drive.google.com/file/d/1UwQ60qvlfMJEpBqyJZm2bRt0_reCjn7g/view?usp=sharing__;!!KGKeukY!1gSKlKYpuJiFfUs1e3VnJq2tBX1nNJhichXlD-CahD_F5BrUCsRkaXAEHsWZaANyQDa7KNewF2HBoPe7qXFRrl1Udeit$ >
>> , install.log.cpan
>> <https://urldefense.com/v3/__https://drive.google.com/file/d/1QML9d8RdhEJbCu1F1wU5SuLP6VAES10d/view?usp=sharing__;!!KGKeukY!1gSKlKYpuJiFfUs1e3VnJq2tBX1nNJhichXlD-CahD_F5BrUCsRkaXAEHsWZaANyQDa7KNewF2HBoPe7qXFRrnzmkOUs$ >
>> , install.config
>> <https://urldefense.com/v3/__https://drive.google.com/file/d/1-n6E9akc-m8IXTQPYCBqBaOr9o26LGl9/view?usp=sharing__;!!KGKeukY!1gSKlKYpuJiFfUs1e3VnJq2tBX1nNJhichXlD-CahD_F5BrUCsRkaXAEHsWZaANyQDa7KNewF2HBoPe7qXFRrp8FTtIH$ >
>> )
>> 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!1gSKlKYpuJiFfUs1e3VnJq2tBX1nNJhichXlD-CahD_F5BrUCsRkaXAEHsWZaANyQDa7KNewF2HBoPe7qXFRrr5RrWPe$ >
>> )
>>
>> 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!1gSKlKYpuJiFfUs1e3VnJq2tBX1nNJhichXlD-CahD_F5BrUCsRkaXAEHsWZaANyQDa7KNewF2HBoPe7qXFRruJLAyup$ > for
>> the files)
>>
>> I installed this OpenMolcas version by using git clone
>> https://urldefense.com/v3/__https://gitlab.com/Molcas/OpenMolcas.git__;!!KGKeukY!1gSKlKYpuJiFfUs1e3VnJq2tBX1nNJhichXlD-CahD_F5BrUCsRkaXAEHsWZaANyQDa7KNewF2HBoPe7qXFRrhuIDKkq$ 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!1gSKlKYpuJiFfUs1e3VnJq2tBX1nNJhichXlD-CahD_F5BrUCsRkaXAEHsWZaANyQDa7KNewF2HBoPe7qXFRrq2IYx46$ (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!1gSKlKYpuJiFfUs1e3VnJq2tBX1nNJhichXlD-CahD_F5BrUCsRkaXAEHsWZaANyQDa7KNewF2HBoPe7qXFRrpTcVH0k$
>>>
>>> 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!1gSKlKYpuJiFfUs1e3VnJq2tBX1nNJhichXlD-CahD_F5BrUCsRkaXAEHsWZaANyQDa7KNewF2HBoPe7qXFRrgqHTrok$
>>>
>>>
>>> https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus/parallel/parallel_general.html__;!!KGKeukY!1gSKlKYpuJiFfUs1e3VnJq2tBX1nNJhichXlD-CahD_F5BrUCsRkaXAEHsWZaANyQDa7KNewF2HBoPe7qXFRrjRemOC1$
>>>
>>>
>>> https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus/columbus_molcas_link.html__;!!KGKeukY!1gSKlKYpuJiFfUs1e3VnJq2tBX1nNJhichXlD-CahD_F5BrUCsRkaXAEHsWZaANyQDa7KNewF2HBoPe7qXFRriR7zuA9$
>>>
>>> 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!1gSKlKYpuJiFfUs1e3VnJq2tBX1nNJhichXlD-CahD_F5BrUCsRkaXAEHsWZaANyQDa7KNewF2HBoPe7qXFRrs7qjCr1$
>>>
>>> *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!1gSKlKYpuJiFfUs1e3VnJq2tBX1nNJhichXlD-CahD_F5BrUCsRkaXAEHsWZaANyQDa7KNewF2HBoPe7qXFRrs7qjCr1$
>>>>>>> <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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