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. 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