Yasuoka Laboratory

Molecular Dynamics group, Multiscale Simulations for Softmatters project,
High Performance Computing for Multi-scale and Multi-physics Phenomena,
Core Research for Evolutional Technology (CREST), Japan Science and Technology Agency (JST)

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libmd3withg80src3.a (Version 100112a): source
libm2withmd3.a: source

  • libmd3withg80src3.a (version 100112a), released under the GNU General Public License (GPL), is a library with GPUs which is compatible to the basic functions of MR3 library which calculate the intermolecular forces by using the MDGRAPE-3 hardware.
  • Please modify the CUDA_INSTALL_PATH and CUDA_SDK_PATH in Makefile to locate your installation directory of NVIDIA toolkit and SDK.
  • CUDA_LIB in Makefile also must be modified to /lib instead of /lib64 for 32-bit or old toolkit (below CUDA version 2.2).
  • sample_md3 (sample_md3.f) is a sample program to calculate the Coulomb, van der Waals, Ewald real-space, and Ewald wave-space forces.
  • libm2withmd3.a is a library to convert MR1 and m2 subroutine calls to MR3 library. If your program uses MR1 library, you need to link this library too as well as libmd3withg80src3.a.