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Hi Kalpa, It looks like setting "ifort" did not actually work. It still says: The Fortran compiler identification is GNU 4. 8. 5 I would run it all in one line FC=ifort cmake -DLINALG=MKL .. Regarding pymolcas, don't worry about that.
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<p>Hi Kalpa,</p>
<p>It looks like setting "ifort" did not actually work. It still says:</p>
<p>The Fortran compiler identification is GNU 4.8.5</p>
<p>I would run it all in one line<br>
FC=ifort cmake -DLINALG=MKL ..</p>
<p>Regarding pymolcas, don't worry about that. MOLCAS tries to copy the file pymolcas somewhere in your path. But you can just do that yourself. Or you simply call it as something like $MOLCAS/pymolcas . To check your installation just run</p>
<p>pymolcas verify 001-010<br>
</p>
<p>-Felix<br>
</p>
<div class="moz-cite-prefix">On 09/08/2023 16:15, Kalpa Dihingia wrote:<br>
</div>
<blockquote type="cite" cite="mid:CAE34b5p9YKeambzq8xywFsSQC9224d6C0MjNYMp30MZPjWx9vA@mail.gmail.com">
<div style="border:solid #000000 2.0pt; padding:0cm 0cm 0cm 0cm;
margin-left:4.0pt; margin-top:4.0pt; margin-right:4.0pt;
margin-bottom:4.0pt; background:#FFFFEE" aria-hidden="true">
<p class="x_MsoNormal" style="text-align:center;
line-height:12.0pt; background:#FFFFEE">
<span style="font-size:12.0pt; color:black">**</span><!--<span style="color:black"></span>
<span style="font-size:12.0pt; color:black"></span>-->
</p>
</div>
<div>
<div dir="ltr">I am reinstalling OpenMolcas for Columbus 7 now, please let me know if I am making sense. Earlier I enabled mpi, this time, it's just a simple installation.
<div><br>
</div>
<div>[kalpa@compute OpenMolcas]$ git clone <a href="https://urldefense.com/v3/__https://gitlab.com/columbus-program-system/OpenMolcas.git__;!!KGKeukY!yTfITjWsByoZq76R4f8tySBmaFpPhN2DGvW3MC9aaWFsMslXtOEUVJNGwP7JkG-Cqy-Gf98C2ukh6yrxgX1SPZJMum4$" moz-do-not-send="true" class="moz-txt-link-freetext">
https://gitlab.com/columbus-program-system/OpenMolcas.git</a><br>
Cloning into 'OpenMolcas'...<br>
remote: Enumerating objects: 59364, done.<br>
remote: Counting objects: 100% (13666/13666), done.<br>
remote: Compressing objects: 100% (1194/1194), done.<br>
remote: Total 59364 (delta 12743), reused 12480 (delta 12472), pack-reused 45698<br>
Receiving objects: 100% (59364/59364), 65.40 MiB | 26.52 MiB/s, done.<br>
Resolving deltas: 100% (48376/48376), done.<br>
[kalpa@compute OpenMolcas]$ ls<br>
OpenMolcas<br>
[kalpa@compute OpenMolcas]$ cd OpenMolcas/<br>
[kalpa@compute OpenMolcas]$ ls<br>
basis_library CMakeLists.txt CONTRIBUTING.md data External README.md src Tools<br>
cmake configure-cmake CONTRIBUTORS.md doc LICENSE sbin test<br>
[kalpa@compute OpenMolcas]$ mkdir build<br>
[kalpa@compute OpenMolcas]$ ls<br>
basis_library cmake configure-cmake CONTRIBUTORS.md doc LICENSE sbin test<br>
build CMakeLists.txt CONTRIBUTING.md data External README.md src Tools<br>
[kalpa@compute OpenMolcas]$ cd build/<br>
[kalpa@compute build]$ ls<br>
[kalpa@compute build]$ FC=ifort<br>
[kalpa@compute build]$ ls<br>
[kalpa@compute build]$ cmake -DLINALG=MKL ..<br>
Configuring compilers:<br>
-- The Fortran compiler identification is GNU 4.8.5<br>
-- The C compiler identification is GNU 4.8.5<br>
-- Detecting Fortran compiler ABI info<br>
-- Detecting Fortran compiler ABI info - done<br>
-- Check for working Fortran compiler: /usr/bin/f95 - skipped<br>
-- Checking whether /usr/bin/f95 supports Fortran 90<br>
-- Checking whether /usr/bin/f95 supports Fortran 90 - yes<br>
-- Detecting C compiler ABI info<br>
-- Detecting C compiler ABI info - done<br>
-- Check for working C compiler: /usr/bin/cc - skipped<br>
-- Detecting C compile features<br>
-- Detecting C compile features - done<br>
Detecting Molcas version info:<br>
-- OPENMOLCAS_VERSION: v18.09-2-g433e6e1<br>
Detecting system info:<br>
-- OS: Linux-x86_64<br>
-- ADDRMODE: 64<br>
-- PLATFORM: LINUX64<br>
Configuring HDF5 support:<br>
-- Found HDF5: /usr/lib64/libhdf5.so (found version "1.8.12") found components: C
<br>
-- HDF5_INCLUDE_PATH: /usr/include<br>
-- HDF5_C_LIBRARIES: /usr/lib64/libhdf5.so<br>
Configuring linear algebra libraries:<br>
-- Using Intel Math Kernel Library (MKL)<br>
-- MKLROOT = /opt/compilers/intel/mkl/2023.0.0<br>
-- MKL_INCLUDE_PATH = /opt/compilers/intel/mkl/2023.0.0/include<br>
-- MKL_LIBRARY_PATH = /opt/compilers/intel/mkl/2023.0.0/lib/intel64<br>
-- LINALG_LIBRARIES: /opt/compilers/intel/mkl/2023.0.0/lib/intel64/libmkl_gf_ilp64.so;/opt/compilers/intel/mkl/2023.0.0/lib/intel64/libmkl_core.so;/opt/compilers/intel/mkl/2023.0.0/lib/intel64/libmkl_sequential.so<br>
Gromacs interface DISABLED<br>
BLOCK interface DISABLED<br>
CHEMPS2 interface DISABLED<br>
-- MSYM support DISABLED<br>
-- DMRG support DISABLED<br>
-- HDF5 QCMaquis interface DISABLED<br>
NECI interface DISABLED<br>
EFP interface DISABLED<br>
GEN1INT support DISABLED<br>
-- libwfa support DISABLED<br>
-- NEVPT2 support DISABLED<br>
External GRID_IT DISABLED<br>
Configuring runtime environment settings:<br>
-- DEFMOLCASMEM: 2048<br>
-- DEFMOLCASDISK: 20000<br>
-- RUNSCRIPT: $program $input<br>
-- RUNBINARY: $program<br>
-- RUNBINARYSER: $program<br>
Build type: Release<br>
-- C compiler: /usr/bin/cc<br>
-- C compiler flags: -std=gnu99 -O2<br>
-- Fortran compiler: /usr/bin/f95<br>
-- Fortran compiler flags: -cpp -fno-aggressive-loop-optimizations -fdefault-integer-8 -O2<br>
-- Definitions: _MOLCAS_;_I8_;_LINUX_;_MKL_<br>
-- Debug definitions: <br>
-- Found PythonInterp: /usr/bin/python3 (found suitable version "3.6.8", minimum required is "3.0")
<br>
-- pymolcas: added to targets<br>
Copying hook "/opt/SOFTWARES/COLUMBUS/parallel/OpenMolcas/OpenMolcas/sbin/pre-commit" into "/opt/SOFTWARES/COLUMBUS/parallel/OpenMolcas/OpenMolcas/.git/hooks/pre-commit"<br>
Definitions: -D_MOLCAS_;-D_I8_;-D_LINUX_;-D_MKL_<br>
Configuring documentation<br>
-- Found LATEX: /usr/bin/latex <br>
-- LaTeX compiler: no latexmk available, documentation disabled<br>
Install directory: /opt/molcas<br>
-- Configuring done<br>
-- Generating done<br>
-- Build files have been written to: /opt/SOFTWARES/COLUMBUS/parallel/OpenMolcas/OpenMolcas/build<br>
[kalpa@compute build]$ <br>
<div>
<div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div><span style="font-family:georgia,serif"><font color="#999999"><br>
</font></span></div>
<div>[kalpa@compute build]$ cmake -DLINALG=MKL -D CMAKE_INSTALL_PREFIX=/opt/SOFTWARES/COLUMBUS/parallel/OpenMolcas/OpenMolcas/build ..<br>
Configuring compilers:<br>
Detecting Molcas version info:<br>
-- OPENMOLCAS_VERSION: v18.09-2-g433e6e1<br>
Detecting system info:<br>
-- OS: Linux-x86_64<br>
-- ADDRMODE: 64<br>
-- PLATFORM: LINUX64<br>
Configuring HDF5 support:<br>
-- HDF5_INCLUDE_PATH: /usr/include<br>
-- HDF5_C_LIBRARIES: /usr/lib64/libhdf5.so<br>
Configuring linear algebra libraries:<br>
-- Using Intel Math Kernel Library (MKL)<br>
-- MKLROOT = /opt/compilers/intel/mkl/2023.0.0<br>
-- MKL_INCLUDE_PATH = /opt/compilers/intel/mkl/2023.0.0/include<br>
-- MKL_LIBRARY_PATH = /opt/compilers/intel/mkl/2023.0.0/lib/intel64<br>
-- LINALG_LIBRARIES: /opt/compilers/intel/mkl/2023.0.0/lib/intel64/libmkl_gf_ilp64.so;/opt/compilers/intel/mkl/2023.0.0/lib/intel64/libmkl_core.so;/opt/compilers/intel/mkl/2023.0.0/lib/intel64/libmkl_sequential.so<br>
Gromacs interface DISABLED<br>
BLOCK interface DISABLED<br>
CHEMPS2 interface DISABLED<br>
-- MSYM support DISABLED<br>
-- DMRG support DISABLED<br>
-- HDF5 QCMaquis interface DISABLED<br>
NECI interface DISABLED<br>
EFP interface DISABLED<br>
GEN1INT support DISABLED<br>
-- libwfa support DISABLED<br>
-- NEVPT2 support DISABLED<br>
External GRID_IT DISABLED<br>
Configuring runtime environment settings:<br>
-- DEFMOLCASMEM: 2048<br>
-- DEFMOLCASDISK: 20000<br>
-- RUNSCRIPT: $program $input<br>
-- RUNBINARY: $program<br>
-- RUNBINARYSER: $program<br>
Build type: Release<br>
-- C compiler: /usr/bin/cc<br>
-- C compiler flags: -std=gnu99 -O2<br>
-- Fortran compiler: /usr/bin/f95<br>
-- Fortran compiler flags: -cpp -fno-aggressive-loop-optimizations -fdefault-integer-8 -O2<br>
-- Definitions: _MOLCAS_;_I8_;_LINUX_;_MKL_<br>
-- Debug definitions: <br>
-- pymolcas: added to targets<br>
Definitions: -D_MOLCAS_;-D_I8_;-D_LINUX_;-D_MKL_<br>
Configuring documentation<br>
-- LaTeX compiler: no latexmk available, documentation disabled<br>
Install directory: /opt/SOFTWARES/COLUMBUS/parallel/OpenMolcas/OpenMolcas/build<br>
-- Configuring done<br>
-- Generating done<br>
-- Build files have been written to: /opt/SOFTWARES/COLUMBUS/parallel/OpenMolcas/OpenMolcas/build<br>
[kalpa@compute build]$ ccmake .<span style="font-family:georgia,serif"><font color="#999999"><br>
</font></span></div>
<div><br>
</div>
<div><img src="cid:part1.MMeFqqpn.uqudVqPR@lboro.ac.uk" alt="image.png" class="" width="562" height="316"><br>
</div>
<div><img src="cid:part2.XTPsbMmz.0iYJA1Xj@lboro.ac.uk" alt="image.png" class="" width="562" height="316"><br>
</div>
<div><br>
</div>
<div>[kalpa@compute build]$ make<br>
Scanning dependencies of target parnell.exe<br>
[ 0%] Building C object CMakeFiles/parnell.exe.dir/src/parnell/main.c.o<br>
[ 0%] Building C object CMakeFiles/parnell.exe.dir/src/parnell/parnell.c.o<br>
[ 0%] Building C object CMakeFiles/parnell.exe.dir/src/parnell/parnell_base.c.o<br>
[ 0%] Building C object CMakeFiles/parnell.exe.dir/src/parnell/parnell_cmd.c.o<br>
[ 0%] Building C object CMakeFiles/parnell.exe.dir/src/parnell/parnell_collect.c.o<br>
[ 0%] Building C object CMakeFiles/parnell.exe.dir/src/parnell/parnell_copy.c.o<br>
[ 0%] Building C object CMakeFiles/parnell.exe.dir/src/parnell/parnell_exec.c.o<br>
[ 0%] Building C object CMakeFiles/parnell.exe.dir/src/parnell/parnell_init.c.o<br>
[ 0%] Building C object CMakeFiles/parnell.exe.dir/src/parnell/parnell_reduce.c.o<br>
[ 0%] Building C object CMakeFiles/parnell.exe.dir/src/parnell/parnell_remove.c.o<br>
[ 0%] Building C object CMakeFiles/parnell.exe.dir/src/parnell/parnell_replica.c.o<br>
[ 0%] Building C object CMakeFiles/parnell.exe.dir/src/parnell/parnell_rmlist.c.o<br>
[ 0%] Building C object CMakeFiles/parnell.exe.dir/src/parnell/parnell_scatter.c.o<br>
[ 0%] Building C object CMakeFiles/parnell.exe.dir/src/parnell/parnell_translate.c.o<br>
[ 0%] Building C object CMakeFiles/parnell.exe.dir/src/parnell/parnell_unlink.c.o<br>
[ 0%] Building C object CMakeFiles/parnell.exe.dir/src/parnell/parnell_wipe.c.o<br>
[ 0%] Linking C executable bin/parnell.exe<br>
[ 0%] Built target parnell.exe<br>
Scanning dependencies of target prgms<br>
</div>
<div>.</div>
<div>.</div>
<div>.</div>
<div>.</div>
<div><img src="cid:part3.WaMumFky.TggHiadC@lboro.ac.uk" alt="image.png" class="" width="562" height="316"><br>
</div>
<div>See I defined a path, but its automatically asking an arbitrary path /home/kalpa/bin</div>
<div>[kalpa@compute build]$ ls /home/kalpa/bin<br>
pymolcas<br>
[kalpa@compute build]$<br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>At the same time I am not sure with which compiler it's getting installed. I guess it got compiled by gfortran. </div>
<div><br>
</div>
<div><br>
</div>
<div><span style="font-family:georgia,serif"><b><font color="#666666">Thank you !</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><u>
</u></font><b><font color="#666666"><br>
</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Kalpajyoti Dihingia<br>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#888888">
<div>Research Scholar,<br>
</div>
<div>Department of Chemistry,</div>
<div>Institute of Science,</div>
<div>Banaras Hindu University, Varanasi-221005</div>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Phone no: 7576867088, 9707836598</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><br>
</font></span></div>
<div><span style="font-family:georgia,serif"><span style="color:rgb(0,0,255)"><img src="https://ci3.googleusercontent.com/mail-sig/AIorK4wmJojwZSEvltXP7H1i_h0YEv6U0Fbyjua75Q3ZEsFhfEHsIE5V7ias_icyETQFdCCNi1p0D1M" moz-do-not-send="true" width="96" height="96"><br>
</span></span></div>
<div><span style="font-family:georgia,serif"><br>
</span></div>
<div><span style="font-family:georgia,serif"><br>
</span></div>
<div><span style="font-family:georgia,serif"><br>
</span></div>
<div><span style="font-family:georgia,serif"><br>
</span></div>
<div><span style="font-family:georgia,serif"><br>
</span></div>
</div>
</div>
</div>
</div>
</div>
<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, Aug 9, 2023 at 7:23 PM Kalpa Dihingia <<a href="mailto:20jyotikalpa15@gmail.com" moz-do-not-send="true" class="moz-txt-link-freetext">20jyotikalpa15@gmail.com</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div dir="ltr">Oh sorry, I misunderstood the term "OpenMolcas for Columbus 7". I compiled "OpenMolcas for Columbus 7" with ifort but the problem was coming at the end of the execution of the "make" command, <font color="#0000ff">pymolcas
</font>is not getting installed in the build directory even if I define any directory using -D CMAKE_INSTALL_PREFIX=/path/to/installation and somehow the pymolcas executable got installed in /home/kalpa/bin. After that I have copied from /home/kalpa/bin to
/opt/SOFTWARES/COLUMBUS/parallel/OpenMolcas/OpenMolcas/build directory.
<div><br>
</div>
<div>And ./pymolcas verify gives all the failed results </div>
<div><br>
</div>
<div>Can you please tell me why it is not getting installed in the build directory?
<div><br>
</div>
<div>So I have not used this version of OpenMolcas with Columbus 7. </div>
<div><br>
</div>
<div>How should I do it...</div>
<div><br>
</div>
<div><img src="cid:part4.WtwaH5m0.5AggLcH0@lboro.ac.uk" alt="image.png" class="" width="562" height="316"><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><span style="color:rgb(153,0,255)">[100%] Building Fortran object CMakeFiles/espf.exe.dir/src/</span><span style="color:rgb(153,0,255)">espf/main.f.o</span><br style="color:rgb(153,0,255)">
<span style="color:rgb(153,0,255)">[100%] Linking Fortran executable bin/espf.exe</span><br style="color:rgb(153,0,255)">
<span style="color:rgb(153,0,255)">[100%] Built target espf.exe</span><br style="color:rgb(153,0,255)">
<span style="color:rgb(153,0,255)">Scanning dependencies of target pymolcas</span><br style="color:rgb(153,0,255)">
<span style="color:rgb(153,0,255)">[100%] Generating pymolcas_</span><br style="color:rgb(153,0,255)">
<span style="color:rgb(153,0,255)">*** Warning! Could not find a proper directory to install pymolcas</span><br style="color:rgb(153,0,255)">
<br style="color:rgb(153,0,255)">
<span style="color:rgb(153,0,255)">*** Check that there is a directory in your PATH with write access</span><br style="color:rgb(153,0,255)">
<span style="color:rgb(153,0,255)">*** (for example /home/kalpa/bin) and restart the installation</span><br style="color:rgb(153,0,255)">
<br style="color:rgb(153,0,255)">
<span style="color:rgb(153,0,255)">*** You have to put pymolcas in any directory in your PATH</span><br style="color:rgb(153,0,255)">
<span style="color:rgb(153,0,255)">[100%] Built target pymolcas</span><br style="color:rgb(153,0,255)">
<span style="color:rgb(153,0,255)">[kalpa@compute build]$ ls</span><br>
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<div><span style="font-family:georgia,serif"><b><font color="#666666">Thank you !</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><u>
</u></font><b><font color="#666666"><br>
</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Kalpajyoti Dihingia<br>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#888888">
<div>Research Scholar,<br>
</div>
<div>Department of Chemistry,</div>
<div>Institute of Science,</div>
<div>Banaras Hindu University, Varanasi-221005</div>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Phone no: 7576867088, 9707836598</font></span></div>
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<div><span style="font-family:georgia,serif"><span style="color:rgb(0,0,255)"><img src="https://ci3.googleusercontent.com/mail-sig/AIorK4wmJojwZSEvltXP7H1i_h0YEv6U0Fbyjua75Q3ZEsFhfEHsIE5V7ias_icyETQFdCCNi1p0D1M" moz-do-not-send="true" width="96" height="96"><br>
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<div dir="ltr" class="gmail_attr">On Wed, Aug 9, 2023 at 7:07 PM Rene F. K. Spada <<a href="mailto:rfkspada@gmail.com" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">rfkspada@gmail.com</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div dir="ltr">Can you try to compile Columbus using the path for OpenMolcas for Columbus 7? You said it is:
<div><br>
</div>
<div>"/opt/SOFTWARES/COLUMBUS/parallel/OpenMolcas/OpenMolcas"<br>
</div>
<div><br>
</div>
<div>Right? I believe you compiled this version with ifort. Like this we won't need to "fight" against Columbus Installer.</div>
<div><br>
</div>
<div>Best,</div>
<div><br>
</div>
<div><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">Em qua., 9 de ago. de 2023 às 10:08, Kalpa Dihingia <<a href="mailto:20jyotikalpa15@gmail.com" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">20jyotikalpa15@gmail.com</a>> escreveu:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px
0px 0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div dir="ltr">Thank you Dr. Rene for reviewing my files.
<div><br>
</div>
<div><br>
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 <font color="#9900ff">./install.automatic -p linux64.ifc standard
</font><font color="#000000">. I found the following errors, I have attached the related files with this mail.</font></div>
<div><font color="#9900ff"><br>
</font></div>
<div><font color="#9900ff">STATIC=-static -static-libgcc<br>
------------------------------------------------------------------------<br>
standard.tar /opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/install.log.standard<br>
starting installation of standard package<br>
path= /opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/Columbus<br>
installation of standard package failed<br>
check /opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/install.log.standard for details</font><br>
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<div><font color="#000000">If I do not add the MOLCAS path to the install.config and add </font> FORTRAN=ifort -c -nowarn -mkl=sequential -lgfortran to the machine.cfg/linux64.ifc file of FORTRAN line and run <span style="color:rgb(153,0,255)">./install.automatic
-p linux64.ifc standard, </span><font color="#000000">it works. Problem is coming after the addition of the MOLCAS path. Can you please let me know what I should do...<br>
</font>
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<div><span style="font-family:georgia,serif"><font color="#999999"><br>
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<div><span style="font-family:georgia,serif"><b><font color="#666666">Thank you !</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><u>
</u></font><b><font color="#666666"><br>
</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Kalpajyoti Dihingia<br>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#888888">
<div>Research Scholar,<br>
</div>
<div>Department of Chemistry,</div>
<div>Institute of Science,</div>
<div>Banaras Hindu University, Varanasi-221005</div>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Phone no: 7576867088, 9707836598</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><br>
</font></span></div>
<div><span style="font-family:georgia,serif"><span style="color:rgb(0,0,255)"><img src="https://ci3.googleusercontent.com/mail-sig/AIorK4wmJojwZSEvltXP7H1i_h0YEv6U0Fbyjua75Q3ZEsFhfEHsIE5V7ias_icyETQFdCCNi1p0D1M" moz-do-not-send="true" width="96" height="96"><br>
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<div dir="ltr" class="gmail_attr">On Wed, Aug 9, 2023 at 5:59 PM Rene F. K. Spada <<a href="mailto:rfkspada@gmail.com" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">rfkspada@gmail.com</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px
0px 0px 0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div dir="ltr">Hi Kalpa,
<div><br>
</div>
<div>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.</div>
<div><br>
</div>
<div>As you can see from your files, the standard installation worked before you added the MOLCAS path to it. Nice.</div>
<div><br>
</div>
<div>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:<br>
</div>
<div><br>
</div>
<div>FORTRAN=ifort -c -nowarn -mkl=sequential -lgfortran<br>
</div>
<div><br>
</div>
<div>Or whatever you have between FORTRAN=ifort and -lgfortran. <br>
</div>
<div><br>
</div>
<div>Or you can recompile OpenMolcas with the same compilers used for Columbus and then use this version of OpenMolcas to link to Columbus.</div>
<div><br>
</div>
<div>But did you try to run ./install.automatic -p linux64.ifc standard with the OpenMolcas for Columbus 7 path?</div>
<div><br>
</div>
<div>Best,</div>
<div><br>
</div>
<div>Rene</div>
<div><br>
</div>
<div><br>
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<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">Em qua., 9 de ago. de 2023 às 08:35, Kalpa Dihingia <<a href="mailto:20jyotikalpa15@gmail.com" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">20jyotikalpa15@gmail.com</a>> escreveu:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div dir="ltr">Dear sir
<div>Thank you very much for your suggestions, I am trying to follow step by steps: <br>
<div>First I have downloaded the source release using wget <a href="https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus-web/releases/Col7.2_2022-09-23_linux64.ifc_src.tar.gz__;!!KGKeukY!yTfITjWsByoZq76R4f8tySBmaFpPhN2DGvW3MC9aaWFsMslXtOEUVJNGwP7JkG-Cqy-Gf98C2ukh6yrxgX1SUW2uwQU$" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">
https://columbus-program-system.gitlab.io/columbus-web/releases/Col7.2_2022-09-23_linux64.ifc_src.tar.gz</a></div>
<div><br>
</div>
<div>Then extracted using <font color="#0000ff">tar -zxvf Col7.2_2022-09-23_linux64.ifc_src.tar.gz</font></div>
<div>then I did <font color="#9900ff">./install.automatic cpan</font></div>
<div><font color="#000000">The following outputs have come.</font></div>
<div><font color="#0000ff">[kalpa@compute Col7.2_2022-09-23_linux64.ifc_src]$ ./install.automatic cpan<br>
<br>
install.automatic bash version 09/2022 (fp) <br>
<br>
install will neither extract nor port source code <br>
this assumes that the source code has been extracted and ported before<br>
packageid CPAN <br>
--> COMPRESS<br>
Using $COLUMBUS/colperl as perl interpreter<br>
============================<br>
settings : CPPL = cpp -E -traditional <br>
: PERL = /opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/Columbus/colperl<br>
: RANLIB = /usr/bin/ranlib <br>
: GMAKE = gmake <br>
: GREP = /bin/grep <br>
: TAR = /bin/tar <br>
: GUNZIP = /bin/gunzip <br>
: 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<br>
: 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<br>
: COLUMBUS = /opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/Columbus<br>
: DALTON = /opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/Columbus/source/dalton<br>
: DALTON2 = <br>
: GACOMMUNICATION = MPI<br>
: MPI_MAINDIR = /cm/shared/apps/intel/compilers_and_libraries/2018.4.274/linux/mpi/intel64 <br>
: MPI_LIBS = /cm/shared/apps/intel/compilers_and_libraries/2018.4.274/linux/mpi/intel64/lib/libmpi.a
<br>
: MPI_STARTUP = mpirun -np _NPROC_ _EXE_ _EXEOPTS_ <br>
: PSCRIPT = <br>
: MPI_FC = mpiifort -z muldefs <br>
: MPI_LD = mpiifort -z muldefs <br>
: MPI_CC = mpicc <br>
: MOLCAS = <br>
: VMOLCAS = <br>
: PMOLCAS = <br>
: MCFLAGS = <br>
: INSTALLOPTION = NOGA_INSTALL<br>
: COLUMBUSVERSION = 7.2<br>
: GAVERSION = GA53<br>
============================<br>
---------- configuration file Columbus/machine.cfg/linux64.ifc ------------------<br>
FORTRAN=ifort -c -nowarn -mkl=sequential<br>
FFLAGS= -i8 -O2<br>
FFLAGSCARE= -i8 -O0 -g -noautomatic <br>
FFLAGS2= -i8 -O2 -noautomatic <br>
CFLAGS= -DLINUX -DBIT64 -DINT64<br>
CXX=icpc -c<br>
CC=gcc -c -O $(CFLAGS)<br>
CCMOLDEN=gcc -c -DDOBACK -DHASTIMER -DCOLOR_OFFSET=0.0<br>
LOADER=ifort -z muldefs<br>
MOLDENLIBS= -L/usr/X11R6/lib -lX11 -lm<br>
AR=ar rv<br>
ARX=ar x<br>
CPPDIR=-I$(DALTON_DIR)/include -DCOLUMBUS -DSYS_LINUX -DPTR64 -Df90 -DVAR_BLAS3 -DINT64
<br>
SPEC=$(COLUMBUS)/special/UNIX<br>
KOPC=$(SPEC)/fdate.c $(SPEC)/fwtime.c $(SPEC)/hostnm.c \<br>
$(SPEC)/flushstdout.c $(SPEC)/fsize.c $(SPEC)/getputvec.c $(SPEC)/workdir.c<br>
CDEF=icc -c -DFLUSH -DINT64 -DEXTNAME -I$(SPEC)<br>
YES=1<br>
FIXED=-fixed<br>
FREE=-free<br>
OBJECTSCARE=mcscf8.o gdiis.o givens.o suscal.o transmo.o polyhes.o utilities.o dzero.o<br>
OBJECTSCAREFREE= ciudg_loop.o potentialmodfree.o potenrg.o<br>
BLASCONVERSION=StoDblas<br>
KEYWORDS=jsc:unix:linux:milstd1753:bit64:format:blas2:blas3:pipemode:f90:f95:int64:molcas_int64:noenvsupport:shavittgraph:ga50:molcas_label10
<br>
DKEYWORDS=-DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -DGA50 -DMOLCAS_LABEL10
<br>
DALTON2CPP=-DRCLU4 -DVAR_IFC -DSYS_LINUX -D_FILE_OFFSET_BITS=64 -DVAR_MFDS -DIMPLICIT_NONE<br>
MOLCASFF=$(FFLAGS)<br>
PARALLELKEYS=parallel:mpi<br>
DPARALLELKEYS=-DPARALLEL -DMPI<br>
MOLCASKEYS=molcas:molcas_int64<br>
DMOLCASKEYS=-DMOLCAS -DMOLCAS_INT64<br>
STATIC=-static -static-libgcc <br>
------------------------------------------------------------------------<br>
cpan.tar /opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/install.log.cpan<br>
starting installation of cpan package<br>
path= /opt/SOFTWARES/COLUMBUS/parallel/columbus/Col7.2_2022-09-23_linux64.ifc_src/Columbus<br>
Starting colperl CPAN installation ...<br>
cpan package installation successful</font><br>
</div>
<div><font color="#0000ff"><br>
</font></div>
<div><font color="#0000ff"><br>
</font></div>
<div>After that I have executed the command: <font color="#9900ff">./install.automatic -p linux64.ifc standard
</font><font color="#000000">and the following output have come: (click <a href="https://urldefense.com/v3/__https://drive.google.com/drive/folders/1MFakZM1LiHmvmUOk76fTxBASU3nt-2BO?usp=drive_link__;!!KGKeukY!yTfITjWsByoZq76R4f8tySBmaFpPhN2DGvW3MC9aaWFsMslXtOEUVJNGwP7JkG-Cqy-Gf98C2ukh6yrxgX1SXUtoUP8$" target="_blank" moz-do-not-send="true">
here</a> to get the <a href="https://urldefense.com/v3/__https://drive.google.com/file/d/1UwQ60qvlfMJEpBqyJZm2bRt0_reCjn7g/view?usp=sharing__;!!KGKeukY!yTfITjWsByoZq76R4f8tySBmaFpPhN2DGvW3MC9aaWFsMslXtOEUVJNGwP7JkG-Cqy-Gf98C2ukh6yrxgX1Sxs6In4Y$" target="_blank" moz-do-not-send="true"> </a></font><a href="https://urldefense.com/v3/__https://drive.google.com/file/d/1UwQ60qvlfMJEpBqyJZm2bRt0_reCjn7g/view?usp=sharing__;!!KGKeukY!yTfITjWsByoZq76R4f8tySBmaFpPhN2DGvW3MC9aaWFsMslXtOEUVJNGwP7JkG-Cqy-Gf98C2ukh6yrxgX1Sxs6In4Y$" target="_blank" moz-do-not-send="true">install.log.standard</a><span style="color:rgb(0,0,0)"><a href="https://urldefense.com/v3/__https://drive.google.com/file/d/1UwQ60qvlfMJEpBqyJZm2bRt0_reCjn7g/view?usp=sharing__;!!KGKeukY!yTfITjWsByoZq76R4f8tySBmaFpPhN2DGvW3MC9aaWFsMslXtOEUVJNGwP7JkG-Cqy-Gf98C2ukh6yrxgX1Sxs6In4Y$" target="_blank" moz-do-not-send="true"> </a>, <a href="https://urldefense.com/v3/__https://drive.google.com/file/d/1QML9d8RdhEJbCu1F1wU5SuLP6VAES10d/view?usp=sharing__;!!KGKeukY!yTfITjWsByoZq76R4f8tySBmaFpPhN2DGvW3MC9aaWFsMslXtOEUVJNGwP7JkG-Cqy-Gf98C2ukh6yrxgX1SqLjr0AU$" target="_blank" moz-do-not-send="true">install.log.cpan</a>, <a href="https://urldefense.com/v3/__https://drive.google.com/file/d/1-n6E9akc-m8IXTQPYCBqBaOr9o26LGl9/view?usp=sharing__;!!KGKeukY!yTfITjWsByoZq76R4f8tySBmaFpPhN2DGvW3MC9aaWFsMslXtOEUVJNGwP7JkG-Cqy-Gf98C2ukh6yrxgX1SWEE4jo4$" target="_blank" moz-do-not-send="true">install.config</a> </span><span style="color:rgb(0,0,0)">) </span></div>
<div><font color="#000000">And till now I have not edited the install.config file.</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">Now I have executed </font><span style="color:rgb(153,0,255)">./install.automatic -p linux64.ifc parallel</span><span style="color:rgb(153,0,255)"> </span><font color="#000000">( check <a href="https://urldefense.com/v3/__https://drive.google.com/file/d/1o3HMPDmbQyEJ_0-chKEXoYbbxTC9kYGO/view?usp=sharing__;!!KGKeukY!yTfITjWsByoZq76R4f8tySBmaFpPhN2DGvW3MC9aaWFsMslXtOEUVJNGwP7JkG-Cqy-Gf98C2ukh6yrxgX1STAx7zq8$" target="_blank" moz-do-not-send="true">install.log.parallel</a> )</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">After that I have added the MOLCAS path in the install.config file and executed </font>./install.automatic -p linux64.ifc standard parallel ( click
<a href="https://urldefense.com/v3/__https://drive.google.com/drive/folders/1FjkawiAvQicqQ5Sf_TYZV4zuoDN6Vcam?usp=drive_link__;!!KGKeukY!yTfITjWsByoZq76R4f8tySBmaFpPhN2DGvW3MC9aaWFsMslXtOEUVJNGwP7JkG-Cqy-Gf98C2ukh6yrxgX1S0_Z7gag$" target="_blank" moz-do-not-send="true">
here</a> for the files)</div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">I installed this OpenMolcas version by using git clone </font><a href="https://urldefense.com/v3/__https://gitlab.com/Molcas/OpenMolcas.git__;!!KGKeukY!yTfITjWsByoZq76R4f8tySBmaFpPhN2DGvW3MC9aaWFsMslXtOEUVJNGwP7JkG-Cqy-Gf98C2ukh6yrxgX1SVY9iA-w$" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">https://gitlab.com/Molcas/OpenMolcas.git</a> earlier
and I was working with this version.</div>
<div><br>
</div>
<div>I tried to install from <a href="https://urldefense.com/v3/__https://gitlab.com/columbus-program-system/OpenMolcas.git__;!!KGKeukY!yTfITjWsByoZq76R4f8tySBmaFpPhN2DGvW3MC9aaWFsMslXtOEUVJNGwP7JkG-Cqy-Gf98C2ukh6yrxgX1SPZJMum4$" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">https://gitlab.com/columbus-program-system/OpenMolcas.git</a> (OpenMolcas for Columbus 7)also,
but the problem is that after execution of the make command it gave the following:</div>
<div><br>
</div>
<div><font color="#9900ff">[100%] Building Fortran object CMakeFiles/espf.exe.dir/src/espf/main.f.o<br>
[100%] Linking Fortran executable bin/espf.exe<br>
[100%] Built target espf.exe<br>
Scanning dependencies of target pymolcas<br>
[100%] Generating pymolcas_<br>
*** Warning! Could not find a proper directory to install pymolcas<br>
<br>
*** Check that there is a directory in your PATH with write access<br>
*** (for example /home/kalpa/bin) and restart the installation<br>
<br>
*** You have to put pymolcas in any directory in your PATH<br>
[100%] Built target pymolcas<br>
[kalpa@compute build]$ ls</font><br>
</div>
<div><font color="#9900ff"><br>
</font></div>
<div><font color="#9900ff"><br>
</font></div>
<div><font color="#000000">After that I gave a path in the </font><font color="#0000ff">/home/kalpa/bin
</font><font color="#000000">to install </font><font color="#0000ff">pymolcas </font>
<font color="#000000">and the only "</font><font color="#9900ff">pymolcas</font><font color="#000000">" executable got copied to the
</font><font color="#0000ff">/home/kalpa/bin</font><font color="#000000">. and no pymolcas was there in the </font>/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<font color="#9900ff"> ./install.automatic -p linux64.ifc standard parallel</font></div>
<div><br>
</div>
<div>used the following command while installing openmolcas</div>
<div><b>cmake -DLINALG=MKL -D CMAKE_INSTALL_PREFIX=/path/to/installation ..<br>
</b></div>
<div><br>
</div>
<div><br>
</div>
<div><font color="#000000">Please let me know what mistake I am making right now, I am not able to understand the errors... </font></div>
<div><font color="#000000"><br>
</font></div>
<div>
<div>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div><span style="font-family:georgia,serif"><font color="#999999"><br>
</font></span></div>
<div><span style="font-family:georgia,serif"><b><font color="#666666">Thank you !</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><u>
</u></font><b><font color="#666666"><br>
</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Kalpajyoti Dihingia<br>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#888888">
<div>Research Scholar,<br>
</div>
<div>Department of Chemistry,</div>
<div>Institute of Science,</div>
<div>Banaras Hindu University, Varanasi-221005</div>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Phone no: 7576867088, 9707836598</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><br>
</font></span></div>
<div><span style="font-family:georgia,serif"><span style="color:rgb(0,0,255)"><img src="https://ci3.googleusercontent.com/mail-sig/AIorK4wmJojwZSEvltXP7H1i_h0YEv6U0Fbyjua75Q3ZEsFhfEHsIE5V7ias_icyETQFdCCNi1p0D1M" moz-do-not-send="true" width="96" height="96"><br>
</span></span></div>
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</span></div>
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<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Aug 8, 2023 at 8:26 PM Felix Plasser <<a href="mailto:F.Plasser@lboro.ac.uk" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">F.Plasser@lboro.ac.uk</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div>
<p>ok! So, the first thing to do is to get the source release</p>
<p>wget <a href="https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus-web/releases/Col7.2_2022-09-23_linux64.ifc_src.tar.gz__;!!KGKeukY!yTfITjWsByoZq76R4f8tySBmaFpPhN2DGvW3MC9aaWFsMslXtOEUVJNGwP7JkG-Cqy-Gf98C2ukh6yrxgX1SUW2uwQU$" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">
https://columbus-program-system.gitlab.io/columbus-web/releases/Col7.2_2022-09-23_linux64.ifc_src.tar.gz</a></p>
<p>Then you can work your way up. I would start with the basic installation and then include the parallel parts and OpenMolcas.</p>
<p>See the following pages</p>
<p><a href="https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus/installation.html__;!!KGKeukY!yTfITjWsByoZq76R4f8tySBmaFpPhN2DGvW3MC9aaWFsMslXtOEUVJNGwP7JkG-Cqy-Gf98C2ukh6yrxgX1S7cix-v8$" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">https://columbus-program-system.gitlab.io/columbus/installation.html</a></p>
<p><a href="https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus/parallel/parallel_general.html__;!!KGKeukY!yTfITjWsByoZq76R4f8tySBmaFpPhN2DGvW3MC9aaWFsMslXtOEUVJNGwP7JkG-Cqy-Gf98C2ukh6yrxgX1SWVej2wU$" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">https://columbus-program-system.gitlab.io/columbus/parallel/parallel_general.html</a></p>
<p><a href="https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus/columbus_molcas_link.html__;!!KGKeukY!yTfITjWsByoZq76R4f8tySBmaFpPhN2DGvW3MC9aaWFsMslXtOEUVJNGwP7JkG-Cqy-Gf98C2ukh6yrxgX1Sr6Yl6t4$" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">https://columbus-program-system.gitlab.io/columbus/columbus_molcas_link.html</a></p>
<p>None of this is particularly straightforward, sorry. But it is possible ...<br>
</p>
<div>On 08/08/2023 15:38, Kalpa Dihingia wrote:<br>
</div>
<blockquote type="cite">
<div style="border:2pt solid
rgb(0,0,0);padding:0cm;margin:4pt;background:rgb(255,255,238)" aria-hidden="true">
<p style="text-align:center;line-height:12pt;background:rgb(255,255,238)"><span style="font-size:12pt;color:black">** THIS MESSAGE ORIGINATED OUTSIDE LOUGHBOROUGH UNIVERSITY **</span>
</p>
<p style="text-align:center;line-height:12pt;background:rgb(255,255,238)"><span style="font-size:12pt;color:black">** Be wary of links or attachments, especially if the email is unsolicited or you don't recognise the sender's email address. **</span>
</p>
</div>
<div>
<div dir="ltr">I downloaded the precompiled executables using <b>wget</b> <a href="https://urldefense.com/v3/__https://columbus-program-system.gitlab.io/columbus-web/releases/Col7.2_2022-09-23_linux64.ifc_bin.tar.gz__;!!KGKeukY!yTfITjWsByoZq76R4f8tySBmaFpPhN2DGvW3MC9aaWFsMslXtOEUVJNGwP7JkG-Cqy-Gf98C2ukh6yrxgX1Sa9eW6d4$" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">https://columbus-program-system.gitlab.io/columbus-web/releases/Col7.2_2022-09-23_linux64.ifc_bin.tar.gz</a><br clear="all">
<div>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div><span style="font-family:georgia,serif"><font color="#999999"><br>
</font></span></div>
<div><span style="font-family:georgia,serif"><b><font color="#666666">Thank you !</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><u>
</u></font><b><font color="#666666"><br>
</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Kalpajyoti Dihingia<br>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#888888">
<div>Research Scholar,<br>
</div>
<div>Department of Chemistry,</div>
<div>Institute of Science,</div>
<div>Banaras Hindu University, Varanasi-221005</div>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Phone no: 7576867088, 9707836598</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><br>
</font></span></div>
<div><span style="font-family:georgia,serif"><span style="color:rgb(0,0,255)"><img src="https://ci3.googleusercontent.com/mail-sig/AIorK4wmJojwZSEvltXP7H1i_h0YEv6U0Fbyjua75Q3ZEsFhfEHsIE5V7ias_icyETQFdCCNi1p0D1M" moz-do-not-send="true" width="96" height="96"><br>
</span></span></div>
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<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Aug 8, 2023 at 8:03 PM Felix Plasser <<a href="mailto:F.Plasser@lboro.ac.uk" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">F.Plasser@lboro.ac.uk</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div>
<p>The first error is</p>
<p> /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus/source/dalton2: No such file or directory</p>
<p>Did you download the source code or the precompiled executables?<br>
</p>
<div>On 08/08/2023 13:43, Kalpa Dihingia wrote:<br>
</div>
<blockquote type="cite">
<div style="border:2pt
solid
rgb(0,0,0);padding:0cm;margin:4pt;background:rgb(255,255,238)" aria-hidden="true">
<p style="text-align:center;line-height:12pt;background:rgb(255,255,238)"><span style="font-size:12pt;color:black">** THIS MESSAGE ORIGINATED OUTSIDE LOUGHBOROUGH UNIVERSITY **</span>
</p>
<p style="text-align:center;line-height:12pt;background:rgb(255,255,238)"><span style="font-size:12pt;color:black">** Be wary of links or attachments, especially if the email is unsolicited or you don't recognise the sender's email address. **</span>
</p>
</div>
<div>
<div dir="ltr">
<div>Thank you Dr Rene for your kind response.</div>
<div>I have just removed the perl line from install.config and ran the following 2 lines (for trial) logging as a user</div>
<div><br>
</div>
./install.automatic -p linux64.ifc cpan standard grad parallel
<div>./install.automatic -p linux64.ifc standard grad parallel</div>
<div>And got the same error:</div>
<div><font color="#9900ff">[kalpa@compute Col7.2_2022-09-23_linux64_parallel]$ ./install.automatic -p linux64.ifc cpan standard grad parallel<br>
<br>
install.automatic bash version 09/2022 (fp) <br>
<br>
install will not extract the source code, hence it must have been extracted before<br>
packageid CPAN <br>
packageid STANDARD <br>
packageid GRAD <br>
packageid PARALLEL <br>
--> COMPRESS<br>
Using $COLUMBUS/colperl as perl interpreter<br>
============================<br>
settings : CPPL = cpp -E -traditional <br>
: PERL = /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus/colperl<br>
: RANLIB = /usr/bin/ranlib <br>
: GMAKE = gmake <br>
: GREP = /bin/grep <br>
: TAR = /bin/tar <br>
: GUNZIP = /bin/gunzip <br>
: 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<br>
: 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<br>
: COLUMBUS = /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus
<br>
: DALTON = /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus/source/dalton<br>
: DALTON2 = <br>
: GACOMMUNICATION = MPI<br>
: MPI_MAINDIR = /opt/compilers/mpich/3.4.3 <br>
: MPI_LIBS = /opt/compilers/mpich/3.4.3/lib/libmpich.a <br>
: MPI_STARTUP = /opt/compilers/mpich/3.4.3/bin/mpirun -np _NPROC_ _EXE_ _EXEOPTS_ <br>
: PSCRIPT = <br>
: MPI_FC = /opt/compilers/mpich/3.4.3/bin/mpif90 -Wl -z muldefs <br>
: MPI_LD = /opt/compilers/mpich/3.4.3/bin/mpif90 -Wl, -z muldefs <br>
: MPI_CC = /opt/compilers/mpich/3.4.3/bin/mpicc <br>
: MOLCAS = /opt/SOFTWARES/openmolcas/parallel_Mlcs <br>
: VMOLCAS = <br>
: PMOLCAS = <br>
: MCFLAGS = <br>
: INSTALLOPTION = NOGA_INSTALL<br>
: COLUMBUSVERSION = 7.2<br>
: GAVERSION = GA53<br>
============================<br>
---------- configuration file Columbus/machine.cfg/linux64.ifc ------------------<br>
FORTRAN=ifort -c -nowarn -mkl=sequential<br>
FFLAGS= -i8 -O2<br>
FFLAGSCARE= -i8 -O0 -g -noautomatic <br>
FFLAGS2= -i8 -O2 -noautomatic <br>
CFLAGS= -DLINUX -DBIT64 -DINT64<br>
CXX=icpc -c<br>
CC=gcc -c -O $(CFLAGS)<br>
CCMOLDEN=gcc -c -DDOBACK -DHASTIMER -DCOLOR_OFFSET=0.0<br>
LOADER=ifort -z muldefs<br>
MOLDENLIBS= -L/usr/X11R6/lib -lX11 -lm<br>
AR=ar rv<br>
ARX=ar x<br>
CPPDIR=-I$(DALTON_DIR)/include -DCOLUMBUS -DSYS_LINUX -DPTR64 -Df90 -DVAR_BLAS3 -DINT64
<br>
SPEC=$(COLUMBUS)/special/UNIX<br>
KOPC=$(SPEC)/fdate.c $(SPEC)/fwtime.c $(SPEC)/hostnm.c \<br>
$(SPEC)/flushstdout.c $(SPEC)/fsize.c $(SPEC)/getputvec.c $(SPEC)/workdir.c<br>
CDEF=icc -c -DFLUSH -DINT64 -DEXTNAME -I$(SPEC)<br>
YES=1<br>
FIXED=-fixed<br>
FREE=-free<br>
OBJECTSCARE=mcscf8.o gdiis.o givens.o suscal.o transmo.o polyhes.o utilities.o dzero.o<br>
OBJECTSCAREFREE= ciudg_loop.o potentialmodfree.o potenrg.o<br>
BLASCONVERSION=StoDblas<br>
KEYWORDS=jsc:unix:linux:milstd1753:bit64:format:blas2:blas3:pipemode:f90:f95:int64:molcas_int64:noenvsupport:shavittgraph:ga50:molcas_label10
<br>
DKEYWORDS=-DJSC -DUNIX -DLINUX -DMILSTD1753 -DBIT64 -DFORMATDOLLAR -DBLAS2 -DBLAS3 -DPIPEMODE -DF90 -DF95 -DINT64 -DMOLCAS_INT64 -DNOENVSUPPORT -DGA50 -DMOLCAS_LABEL10
<br>
DALTON2CPP=-DRCLU4 -DVAR_IFC -DSYS_LINUX -D_FILE_OFFSET_BITS=64 -DVAR_MFDS -DIMPLICIT_NONE<br>
MOLCASFF=$(FFLAGS)<br>
PARALLELKEYS=parallel:mpi<br>
DPARALLELKEYS=-DPARALLEL -DMPI<br>
MOLCASKEYS=molcas:molcas_int64<br>
DMOLCASKEYS=-DMOLCAS -DMOLCAS_INT64<br>
STATIC=-static -static-libgcc <br>
------------------------------------------------------------------------<br>
cpan.tar /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/install.log.cpan<br>
starting installation of cpan package<br>
path= /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus<br>
Starting colperl CPAN installation ...<br>
cpan package installation successful<br>
standard.tar /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/install.log.standard<br>
starting installation of standard package<br>
path= /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus<br>
cp: cannot stat ‘/opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/Columbus/source/potential/pot_reduce.py’: No such file or directory<br>
installation of standard package failed <br>
check /opt/SOFTWARES/COLUMBUS/Col7.2_2022-09-23_linux64_parallel/install.log.standard for details<br>
[kalpa@compute Col7.2_2022-09-23_linux64_parallel]$ <br>
</font></div>
<div><br>
</div>
<div><b>Please look at the files attached.</b></div>
<div><br>
</div>
<div><br clear="all">
<div>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div><span style="font-family:georgia,serif"><font color="#999999"><br>
</font></span></div>
<div><span style="font-family:georgia,serif"><b><font color="#666666">Thank you !</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><u>
</u></font><b><font color="#666666"><br>
</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Kalpajyoti Dihingia<br>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#888888">
<div>Research Scholar,<br>
</div>
<div>Department of Chemistry,</div>
<div>Institute of Science,</div>
<div>Banaras Hindu University, Varanasi-221005</div>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Phone no: 7576867088, 9707836598</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><br>
</font></span></div>
<div><span style="font-family:georgia,serif"><span style="color:rgb(0,0,255)"><img src="https://ci3.googleusercontent.com/mail-sig/AIorK4wmJojwZSEvltXP7H1i_h0YEv6U0Fbyjua75Q3ZEsFhfEHsIE5V7ias_icyETQFdCCNi1p0D1M" moz-do-not-send="true" width="96" height="96"><br>
</span></span></div>
<div><span style="font-family:georgia,serif"><br>
</span></div>
<div><span style="font-family:georgia,serif"><br>
</span></div>
<div><span style="font-family:georgia,serif"><br>
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<div><span style="font-family:georgia,serif"><br>
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<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Aug 8, 2023 at 5:47 PM Rene F. K. Spada <<a href="mailto:rfkspada@gmail.com" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">rfkspada@gmail.com</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px
0px 0px
0.8ex;border-left:1px
solid
rgb(204,204,204);padding-left:1ex">
<div dir="ltr">Hi Kalpa,
<div><br>
</div>
<div>You are having a lot of errors related to perl. </div>
<div><br>
</div>
<div>"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."</div>
<div><br>
</div>
<div>I believe you can remove the PERL variable from your install.config file. This will make Columbus use colperl. Could you test it?<br>
</div>
<div><br>
</div>
<div>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.</div>
<div><br>
</div>
<div>I believe these hints won't solve your problem but would make then a better.</div>
<div><br>
</div>
<div>Best,</div>
<div><br>
</div>
<div><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">Em ter., 8 de ago. de 2023 às 07:57, Kalpa Dihingia via Columbus <<a href="mailto:columbus@lists.osc.edu" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">columbus@lists.osc.edu</a>> escreveu:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div>
<div style="font-size:1px;color:rgb(255,255,255);line-height:1px;height:0px;max-height:0px;opacity:0;overflow:hidden;display:none">
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
</div>
<div style="font-size:1px;color:rgb(255,255,255);line-height:1px;height:0px;max-height:0px;opacity:0;overflow:hidden;display:none">
</div>
<div dir="ltr">Sure, sir
<div>Here I have attached the files.<br clear="all">
<div>
<div dir="ltr" class="gmail_signature">
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<div dir="ltr">
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<div><span style="font-family:georgia,serif"><b><font color="#666666">Thank you !</font></b></span></div>
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<div><span style="font-family:georgia,serif"><font color="#666666">Kalpajyoti Dihingia<br>
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<div><span style="font-family:georgia,serif"><font color="#888888">
<div>Research Scholar,<br>
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<div>Department of Chemistry,</div>
<div>Institute of Science,</div>
<div>Banaras Hindu University, Varanasi-221005</div>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Phone no: 7576867088, 9707836598</font></span></div>
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<div dir="ltr" class="gmail_attr">On Tue, Aug 8, 2023 at 4:17 PM Felix Plasser <<a href="mailto:F.Plasser@lboro.ac.uk" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">F.Plasser@lboro.ac.uk</a>> wrote:<br>
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<p>Hi Kalpa,</p>
<p>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 ...</p>
<p>-Felix<br>
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<div>On 08/08/2023 09:16, Kalpa Dihingia via Columbus wrote:<br>
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<p style="text-align:center;line-height:12pt;background:rgb(255,255,238)"><span style="font-size:12pt;color:black">** THIS MESSAGE ORIGINATED OUTSIDE LOUGHBOROUGH UNIVERSITY **</span>
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<p style="text-align:center;line-height:12pt;background:rgb(255,255,238)"><span style="font-size:12pt;color:black">** Be wary of links or attachments, especially if the email is unsolicited or you don't recognise the sender's email address. **</span>
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<div style="font-size:1px;color:rgb(255,255,255);line-height:1px;height:0px;max-height:0px;opacity:0;overflow:hidden;display:none">
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
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<div dir="ltr">Dear Columbus development team
<div>I am working with both <b>columbus and OpenMolcas quantum chemistry software</b>. 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). </div>
<div><br>
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<div>I downloaded Columbus using: <b>wget</b> <a href="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$" target="_blank" moz-do-not-send="true">
https://columbus-program-system.gitlab.io/columbus-web/releases/Col7.2_2022-09-23_linux64.ifc_bin.tar.gz</a></div>
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<div>I followed the columbus documentation but was not able to compile it properly. Can anyone please let me know how to solve this problem</div>
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<div>I did the following:</div>
<div><b>Step 1: </b>Edited the install.config:</div>
<div><img src="cid:part5.1U6hmcTZ.Vfal4ABr@lboro.ac.uk" alt="image.png" class="" width="542" height="305"><br>
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<div><b>./install.automatic -p linux64.ifc standard grad parallel<br>
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<div><span style="font-family:georgia,serif"><b><font color="#666666"><br>
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<div><span style="font-family:georgia,serif"><b><font color="#666666">Thank you !</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><u>
</u></font><b><font color="#666666"><br>
</font></b></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Kalpajyoti Dihingia<br>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#888888">
<div>Research Scholar,<br>
</div>
<div>Department of Chemistry,</div>
<div>Institute of Science,</div>
<div>Banaras Hindu University, Varanasi-221005</div>
</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666">Phone no: 7576867088, 9707836598</font></span></div>
<div><span style="font-family:georgia,serif"><font color="#666666"><br>
</font></span></div>
<div><span style="font-family:georgia,serif"><span style="color:rgb(0,0,255)"><img src="https://ci3.googleusercontent.com/mail-sig/AIorK4wmJojwZSEvltXP7H1i_h0YEv6U0Fbyjua75Q3ZEsFhfEHsIE5V7ias_icyETQFdCCNi1p0D1M" moz-do-not-send="true" width="96" height="96"><br>
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<pre>_______________________________________________
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_______________________________________________<br>
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<div style="text-align:center"><b><i style="font-family:garamond,serif"><span style="color:rgb(0,0,153)">Rene Felipe Keidel Spada</span><br>
<span style="color:rgb(0,0,153)">Físico por Formação</span>, <span style="color:rgb(0,0,153)">
Humano por Natureza</span><br>
</i></b></div>
<div style="text-align:center"><font face="garamond, serif" color="#000099"><b><i><u>Instituto Tecnológico de Aeronáutica</u></i></b></font></div>
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<div style="text-align:center"><b><i style="font-family:garamond,serif"><span style="color:rgb(0,0,153)">Rene Felipe Keidel Spada</span><br>
<span style="color:rgb(0,0,153)">Físico por Formação</span>, <span style="color:rgb(0,0,153)">
Humano por Natureza</span><br>
</i></b></div>
<div style="text-align:center"><font face="garamond, serif" color="#000099"><b><i><u>Instituto Tecnológico de Aeronáutica</u></i></b></font></div>
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<div style="text-align:center"><b><i style="font-family:garamond,serif"><span style="color:rgb(0,0,153)">Rene Felipe Keidel Spada</span><br>
<span style="color:rgb(0,0,153)">Físico por Formação</span>, <span style="color:rgb(0,0,153)">
Humano por Natureza</span><br>
</i></b></div>
<div style="text-align:center"><font face="garamond, serif" color="#000099"><b><i><u>Instituto Tecnológico de Aeronáutica</u></i></b></font></div>
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