Installed VOTCA-CSG using sudo apt-get votca...what next?

[Tushita Rohilla]

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..

-Tushita

[Christoph Junghans]

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 votca+un...@googlegroups.com.
> 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

[Tushita Rohilla]

Thanks so much..its version 1.2.4..I hope it supports LAMMPS.

I am now following the tutorials and the files need to be modified for LAMMPS i think.

[Christoph Junghans]

On Mon, May 31, 2021, 09:24 'Tushita Rohilla' via votca <vo...@googlegroups.com> 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.

To view this discussion on the web visit https://groups.google.com/d/msgid/votca/477cd25a-5354-4943-b5da-676e58b49621n%40googlegroups.com.

[Tushita Rohilla]

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")
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

[Christoph Junghans]

On Tue, Jun 1, 2021, 00:45 'Tushita Rohilla' via votca <vo...@googlegroups.com> 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

To view this discussion on the web visit https://groups.google.com/d/msgid/votca/7abe360a-c2ad-4e97-9b84-ba089ec6eb1dn%40googlegroups.com.

[Tushita Rohilla]

Thanks so much, Christoph..

Installation using Spack worked fine..thanks again..