Thanks so much, Christoph.. Installation using Spack worked fine..thanks again..
On Tuesday, June 1, 2021 at 6:41:18 PM UTC+5:30 Christoph Junghans wrote: > > > On Tue, Jun 1, 2021, 00:45 'Tushita Rohilla' via votca < > [email protected]> wrote: > >> Hello team, >> I tried to install v2021 but got following error statements: >> >> cmake -B builddir -DBUILD_XTP=ON -DCMAKE_INSTALL_PREFIX=home/tushita >> votca >> -- MKL: Thread Layer(Intel OpenMP) Interface(4-byte Integer) >> -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh scripts >> included with your installation of MKL. This script searches for the >> libraries in MKLROOT, LIBRARY_PATHS(Linux), and LIB(Windows) environment >> variables (missing: MKL_INCLUDE_DIR MKL_Core_LINK_LIBRARY >> MKL_Interface_LINK_LIBRARY MKL_ThreadLayer_LINK_LIBRARY) >> -- Could NOT find MKL: Source the compilervars.sh or mklvars.sh scripts >> included with your installation of MKL. This script searches for the >> libraries in MKLROOT, LIBRARY_PATHS(Linux), and LIB(Windows) environment >> variables (missing: MKL_INCLUDE_DIR MKL_Core_STATIC_LINK_LIBRARY >> MKL_Interface_STATIC_LINK_LIBRARY MKL_ThreadLayer_STATIC_LINK_LIBRARY) >> CMake Error at >> /home/tushita/anaconda3/lib/python3.7/site-packages/cmake/data/share/cmake-3.20/Modules/FindPackageHandleStandardArgs.cmake:230 >> >> (message): >> Could NOT find Boost (missing: Boost_INCLUDE_DIR program_options >> filesystem >> system) (Required is at least version "1.53.0") >> > Here is the problem, boost was not found. > > You could try to install votca using spack > https://www.votca.org/INSTALL.html#spack > That will install all dependencies as well. > > Christoph > > Call Stack (most recent call first): >> >> /home/tushita/anaconda3/lib/python3.7/site-packages/cmake/data/share/cmake-3.20/Modules/FindPackageHandleStandardArgs.cmake:594 >> >> (_FPHSA_FAILURE_MESSAGE) >> >> /home/tushita/anaconda3/lib/python3.7/site-packages/cmake/data/share/cmake-3.20/Modules/FindBoost.cmake:2344 >> >> (find_package_handle_standard_args) >> CMakeLists.txt:109 (_find_package) >> tools/CMakeLists.txt:58 (find_package) >> >> >> -- Configuring incomplete, errors occurred! >> See also "/home/tushita/builddir/CMakeFiles/CMakeOutput.log". >> See also "/home/tushita/builddir/CMakeFiles/CMakeError.log". >> >> What do these errors represent? >> Error log files are beyond my understanding..please help me here !!! >> >> Thanks, >> -Tushita >> On Monday, May 31, 2021 at 9:14:50 PM UTC+5:30 Christoph Junghans wrote: >> >>> >>> >>> On Mon, May 31, 2021, 09:24 'Tushita Rohilla' via votca < >>> [email protected]> wrote: >>> >>>> Thanks so much..its version 1.2.4..I hope it supports LAMMPS. >>>> >>> v1.2.4 is from August 2014, which pretty ancient and lammps wasn't as >>> well supported back then. >>> >>> I am now following the tutorials and the files need to be modified for >>>> LAMMPS i think. >>>> >>> I think it might be just easier to try to install a newer version of >>> VOTCA instead. >>> >>> >>>> On Monday, May 31, 2021 at 8:07:22 PM UTC+5:30 Christoph Junghans wrote: >>>> >>>>> On Mon, May 31, 2021 at 4:34 AM 'Tushita Rohilla' via votca >>>>> <[email protected]> wrote: >>>>> > >>>>> > Dear team, Hope you are doing great and are safe and healthy !!! >>>>> > >>>>> > I want to use VOTCA for running coarse-grained simulations of a >>>>> polymer and water system in LAMMPS. I have gone through the IBI and FM >>>>> theory and read papers. But I have not been able to figure our where to >>>>> start. I have only been able to install VOTCA through apt-get but dont >>>>> know >>>>> where it is installed and how to use it. Along with this, I have only >>>>> been >>>>> able to figure out through the files in the distribution that I shoud run >>>>> an all-atom simulation of atleast one polymer chain having sufficient >>>>> number of repeat units to capture forces in the dump file. That I find >>>>> doable still but then how to integrate it with VOTCA...please let me >>>>> know..I will be grateful...thanks.. >>>>> >>>>> First figure out what exact version you have installed, by running >>>>> csg_call --version or csg_stat --help. >>>>> >>>>> Then download the exact(!) same version of the tutorials from here: >>>>> https://github.com/votca/csg-tutorials/releases >>>>> >>>>> Once unpacked there is a guide/README you can follow. >>>>> >>>>> Christoph >>>>> >>>>> >>>>> > >>>>> > -Tushita >>>>> > >>>>> > -- >>>>> > Join us on Slack: https://join.slack.com/t/votca/signup >>>>> > --- >>>>> > You received this message because you are subscribed to the Google >>>>> Groups "votca" group. >>>>> > To unsubscribe from this group and stop receiving emails from it, >>>>> send an email to [email protected]. >>>>> > To view this discussion on the web visit >>>>> https://groups.google.com/d/msgid/votca/8a6d9357-dad9-452b-a0be-7722c09f4b25n%40googlegroups.com. >>>>> >>>>> >>>>> >>>>> >>>>> >>>>> -- >>>>> Christoph Junghans >>>>> Web: http://www.compphys.de >>>>> >>>> -- >>>> Join us on Slack: https://join.slack.com/t/votca/signup >>>> --- >>>> You received this message because you are subscribed to the Google >>>> Groups "votca" group. >>>> To unsubscribe from this group and stop receiving emails from it, send >>>> an email to [email protected]. >>>> >>> To view this discussion on the web visit >>>> https://groups.google.com/d/msgid/votca/477cd25a-5354-4943-b5da-676e58b49621n%40googlegroups.com >>>> >>>> <https://groups.google.com/d/msgid/votca/477cd25a-5354-4943-b5da-676e58b49621n%40googlegroups.com?utm_medium=email&utm_source=footer> >>>> . >>>> >>> -- >> Join us on Slack: https://join.slack.com/t/votca/signup >> --- >> You received this message because you are subscribed to the Google Groups >> "votca" group. >> To unsubscribe from this group and stop receiving emails from it, send an >> email to [email protected]. >> > To view this discussion on the web visit >> https://groups.google.com/d/msgid/votca/7abe360a-c2ad-4e97-9b84-ba089ec6eb1dn%40googlegroups.com >> >> <https://groups.google.com/d/msgid/votca/7abe360a-c2ad-4e97-9b84-ba089ec6eb1dn%40googlegroups.com?utm_medium=email&utm_source=footer> >> . >> > -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/8dadd0f0-ca84-4bbc-a23d-d45c34dd2e5cn%40googlegroups.com.
