[Columbus] COLUMBUS-MOLCAS link
Felix Plasser
F.Plasser at lboro.ac.uk
Fri Aug 11 07:27:45 EDT 2023
This is apparently a problem with gfortran. I would suggest compiling everything with ifort (as discussed in the previous email)
On 09/08/2023 15:08, Kalpa Dihingia wrote:
**
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
[https://urldefense.com/v3/__https://ci3.googleusercontent.com/mail-sig/AIorK4wmJojwZSEvltXP7H1i_h0YEv6U0Fbyjua75Q3ZEsFhfEHsIE5V7ias_icyETQFdCCNi1p0D1M__;!!KGKeukY!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OTdUmdfzo$ ]
On Wed, Aug 9, 2023 at 5:59 PM Rene F. K. Spada <rfkspada at gmail.com<mailto: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<mailto: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!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OT2b_WUVI$
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=$(FFLAGS)
PARALLELKEYS=parallel:mpi
DPARALLELKEYS=-DPARALLEL -DMPI
MOLCASKEYS=molcas:molcas_int64
DMOLCASKEYS=-DMOLCAS -DMOLCAS_INT64
STATIC=-static -static-libgcc
------------------------------------------------------------------------
cpan.tar /opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/install.log.cpan
starting installation of cpan package
path= /opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/Columbus
Starting colperl CPAN installation ...
cpan package installation successful
After that I have executed the command: ./install.automatic -p linux64.ifc standard and the following output have come: (click here<https://urldefense.com/v3/__https://drive.google.com/drive/folders/1MFakZM1LiHmvmUOk76fTxBASU3nt-2BO?usp=drive_link__;!!KGKeukY!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OTwfi4BrA$ > to get the <https://urldefense.com/v3/__https://drive.google.com/file/d/1UwQ60qvlfMJEpBqyJZm2bRt0_reCjn7g/view?usp=sharing__;!!KGKeukY!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OTwDK3c7Y$ > install.log.standard<https://urldefense.com/v3/__https://drive.google.com/file/d/1UwQ60qvlfMJEpBqyJZm2bRt0_reCjn7g/view?usp=sharing__;!!KGKeukY!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OTwDK3c7Y$ > <https://urldefense.com/v3/__https://drive.google.com/file/d/1UwQ60qvlfMJEpBqyJZm2bRt0_reCjn7g/view?usp=sharing__;!!KGKeukY!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OTwDK3c7Y$ > , install.log.cpan<https://urldefense.com/v3/__https://drive.google.com/file/d/1QML9d8RdhEJbCu1F1wU5SuLP6VAES10d/view?usp=sharing__;!!KGKeukY!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OTU4fAzFo$ >, install.config<https://urldefense.com/v3/__https://drive.google.com/file/d/1-n6E9akc-m8IXTQPYCBqBaOr9o26LGl9/view?usp=sharing__;!!KGKeukY!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OTnEth_EU$ > )
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!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OTFHwgWc8$ > )
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!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OTymmYnLg$ > for the files)
I installed this OpenMolcas version by using git clone https://urldefense.com/v3/__https://gitlab.com/Molcas/OpenMolcas.git__;!!KGKeukY!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OT0AK7Bjw$ 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!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OTQWpeECM$ (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
[https://urldefense.com/v3/__https://ci3.googleusercontent.com/mail-sig/AIorK4wmJojwZSEvltXP7H1i_h0YEv6U0Fbyjua75Q3ZEsFhfEHsIE5V7ias_icyETQFdCCNi1p0D1M__;!!KGKeukY!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OTdUmdfzo$ ]
On Tue, Aug 8, 2023 at 8:26 PM Felix Plasser <F.Plasser at lboro.ac.uk<mailto: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!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OT2b_WUVI$
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!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OTLE6OtX0$
https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus/parallel/parallel_general.html__;!!KGKeukY!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OTLBN2A1Q$
https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus/columbus_molcas_link.html__;!!KGKeukY!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OT1CAZEmk$
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!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OT0025058$
Thank you !
Kalpajyoti Dihingia
Research Scholar,
Department of Chemistry,
Institute of Science,
Banaras Hindu University, Varanasi-221005
Phone no: 7576867088, 9707836598
[https://urldefense.com/v3/__https://ci3.googleusercontent.com/mail-sig/AIorK4wmJojwZSEvltXP7H1i_h0YEv6U0Fbyjua75Q3ZEsFhfEHsIE5V7ias_icyETQFdCCNi1p0D1M__;!!KGKeukY!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OTdUmdfzo$ ]
On Tue, Aug 8, 2023 at 8:03 PM Felix Plasser <F.Plasser at lboro.ac.uk<mailto: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
[https://urldefense.com/v3/__https://ci3.googleusercontent.com/mail-sig/AIorK4wmJojwZSEvltXP7H1i_h0YEv6U0Fbyjua75Q3ZEsFhfEHsIE5V7ias_icyETQFdCCNi1p0D1M__;!!KGKeukY!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OTdUmdfzo$ ]
On Tue, Aug 8, 2023 at 5:47 PM Rene F. K. Spada <rfkspada at gmail.com<mailto: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<mailto: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
[https://urldefense.com/v3/__https://ci3.googleusercontent.com/mail-sig/AIorK4wmJojwZSEvltXP7H1i_h0YEv6U0Fbyjua75Q3ZEsFhfEHsIE5V7ias_icyETQFdCCNi1p0D1M__;!!KGKeukY!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OTdUmdfzo$ ]
On Tue, Aug 8, 2023 at 4:17 PM Felix Plasser <F.Plasser at lboro.ac.uk<mailto: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!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OT0025058$ <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$>
I followed the columbus documentation but was not able to compile it properly. Can anyone please let me know how to solve this problem
I did the following:
Step 1: Edited the install.config:
[image.png]
./install.automatic -p linux64.ifc standard grad parallel
[image.png]
[image.png]
Thank you !
Kalpajyoti Dihingia
Research Scholar,
Department of Chemistry,
Institute of Science,
Banaras Hindu University, Varanasi-221005
Phone no: 7576867088, 9707836598
[https://urldefense.com/v3/__https://ci3.googleusercontent.com/mail-sig/AIorK4wmJojwZSEvltXP7H1i_h0YEv6U0Fbyjua75Q3ZEsFhfEHsIE5V7ias_icyETQFdCCNi1p0D1M__;!!KGKeukY!0DKAjXatkrEmKL80WxWlGVvTgyAidGqYIjrDBcUWHC3f6vew6vHV5aQO8BOnKunE8Ys5vTgDIgMPYhsIX_OTdUmdfzo$ ]
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--
Rene Felipe Keidel Spada
Físico por Formação, Humano por Natureza
Instituto Tecnológico de Aeronáutica
--
Rene Felipe Keidel Spada
Físico por Formação, Humano por Natureza
Instituto Tecnológico de Aeronáutica
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