diff --git a/README b/README index ddb593e..2b9f0ff 100644 --- a/README +++ b/README @@ -6,24 +6,45 @@ GENESIS website =============== https://www.r-ccs.riken.jp/labs/cbrt/ -- System requirements and installation guide: - To install cgdyn, please do the following step: - 1. type "autoreconf" - 2. type "./configure --enable-mixed". You can decide MPI fortran and C compilers by defining "FC" and "CC". - example: "./configure --enable-mixed FC=mpif90 CC=mpicc" - 3. Go to "src/cgdyn" - 4. type "make" - 5. You can execute MD simulations using the binary "cgdyn" generated in src/cgdyn directory. +Installation Guide +================== + +### General + +To install cgdyn, please follow these steps: + + 1. Type `autoreconf`. + 2. Type `./configure --enable-mixed`. You can specify MPI Fortran and C compilers by defining `FC` and `CC`. + Example: `./configure --enable-mixed FC=mpif90 CC=mpicc`. + 3. Navigate to the `src/cgdyn` directory. + 4. Type `make`. + 5. Now you can execute MD simulations using the `cgdyn` binary generated in the `src/cgdyn` directory. + + +### MacOS users + +We have not extensively tested our code with the default LLVM compilers shipped with MacOS. +Please use tools like Homebrew to install GNU compilers and perform the following steps before proceeding with the installation steps described in the General section: + + - `export OMPI_CC=gcc-13` + - `export OMPI_CXX=g++-13` More information of installation can be found from https://www.r-ccs.riken.jp/labs/cbrt/installation/ - Typically, the installation will take less than 10 minutres. Please use "make -j" for fast installation. + Typically, the installation process takes less than 10 minutes. For faster installation, use `make -j` (for example, `make -j4`). + + +Documentation +============= - Demo and tutorials: https://www.r-ccs.riken.jp/labs/cbrt/tutorials2022/ - Instructions for use: https://github.com/RikenSugitaLab/cgdyntest +Contributors +============ + Project Leader: Yuji Sugita (RIKEN) Current main developers: