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update README for Mac Users
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jaewoonjung committed Apr 1, 2024
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Expand Up @@ -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:
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