đź”—Accessible quantitative polymer rheology predictions with slip-links on GPU
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README.md

README.md

The Discrete Slip-Link Model (DSM) is a mathematical model that describes the dynamics of flexible entangled polymer melts.

GPU DSM is a computational implementation of that model on CUDA/C++. GPU DSM is developed in The Center for molecular study of condensed soft matter (ÎĽCoSM). GPU DSM is free open-source software under the GNU GPL v3.0 license.

Download latest Linux GUI version

Compilation instructions:

Linux (tested on Ubuntu/Kubuntu 14.04)

Requirements:

g++

Cuda Toolkit (6.0, 6.5, 7.0, 7.5, 8.0, 9.0, 9.1)

Qt (for GUI)

optional: make

  1. Open terminal.

2a. Compile the command line interface (CLI) version, navigate to the directory where you extracted the zip file: cd <path_to_repository>/gpu_dsm/CLI.

2b. Compile the graphical user interface (GUI) version, navigate to the directory where you extracted the zip file: cd <path_to_repository>/gpu_dsm/GUI.

3a. Run make all to complie gpu_DSM.

3b. Run <path_to_Qt>/<version_of_Qt>/gcc_64/bin/qmake -spec linux-g++ -o Makefile dsm.pro. Current version of Qt is 5.6.

Run make all to compile dsm.

4a. You can test it by running ./gpu_DSM.

4b. You can test it by running ./dsm or clicking to the app icon in a file manager.

Windows (tested on Windows 10, 64bit)

Requirements:

Microsoft Visual Studio 2017 (Community/Professional/Enterprise)

CUDA Toolkit

  1. Install Visual Studio first, then install CUDA.

  2. Open x64 Native Tools Command Prompt for VS 2017.

  3. Move to <path_to_repository>/gpu_dsm/CLI.

  4. Compile code using make.bat command. Make sure to change -gencode arch=compute_50,code=sm_50 to reflect appropriate compute capability of your Nvidia GPU. To find compute capability of your GPU check this page. For example, NVIDIA TITAN X has compute capability 6.1 and you will need to change the command flag to -gencode arch=compute_61,code=sm_61.

  5. You can test it by running gpu_DSM.exe.

Running (CLI):

gpu_DSM command line parameters:

first parameter is seed/job_ID example: ./gpu_DSM 1 all the files generated in this run will have "_1" in the filename. additionally 1 will be used as a seed number for pseudo random number generator

-s filename saves chain conformations in "filename" file in the end of run.

-l filename loads previously saved chain conformations from the "filename" file in the beginning of run.

-d number selects GPU to use. Useful if multiple GPU are present in the system. Numberring starts from 0.

-distr saves final Z,N,Q distributions in .dat files

Citation

DOI