CPU 75.2

export PATH=/home/databank/zyzhou/software/amber24/amber_bin/bin:$PATH
source /home/databank/zyzhou/software/amber24/amber_bin/amber.sh

75.2 /home/databank/zyzhou/software/amber24


scp dddc@172.21.75.1:/home/data/zzy/software/amber24/* ./
tar xvfj AmberTools24.tar.bz2
tar xvfj Amber24.tar.bz2


# 补丁
cd amber24_src
./update_amber --update


# 根据官网指示，请张老师安装以下依赖包

cd build/

安装串行版

./configure_cmake.py --prefix /home/databank/zyzhou/software/amber24/amber_bin --no-miniconda
make -j20 install

安装并行版

./configure_cmake.py --prefix /home/databank/zyzhou/software/amber24/amber_bin --no-miniconda --mpi --openmp
make -j32 install

8-4090 （75.3)

export PATH=/home/dddc/zyzhou/software/amber24/amber_bin/bin:$PATH

75.3 /home/dddc/zyzhou/software/amber24


scp dddc@172.21.75.1:/home/data/zzy/software/amber24/* ./
tar xvfj AmberTools24.tar.bz2
tar xvfj Amber24.tar.bz2


# 补丁
cd amber24_src
./update_amber --update


# 根据官网指示，请张老师安装以下依赖包

cd build/

安装串行版

./configure_cmake.py --prefix /home/dddc/zyzhou/software/amber24/amber_bin --no-miniconda
make -j20 install

安装并行版

./configure_cmake.py --prefix /home/dddc/zyzhou/software/amber24/amber_bin --no-miniconda --mpi --openmp
make -j32 install

安装gpu版

rm CMakeCache.txt

• 重复操作前先把这个删了，不然源文件都不在了还会报错（cuda12.8都删了还报检测到了12.8）

./configure_cmake.py --prefix /home/dddc/zyzhou/software/amber24/amber_bin --no-miniconda --mpi --cuda --openmp

• cuda 版本要求<12.5 
• 请张老师帮忙装一个低版本的cuda

make -j32 install

4090 (75.1)

export PATH=/home/data/zzy/software/amber_bin/bin:$PATH

75.1 /home/data/zzy/software/amber24


# 官网下载两个压缩包（输入Name,Institution即可下载）
Download Amber MD
# 压缩包上传服务器，解压
tar xvfj AmberTools24.tar.bz2
tar xvfj Amber24.tar.bz2


# 补丁
cd amber24_src
./update_amber --update


# 根据官网指示，请张老师安装以下依赖包

# cmake
cd build/
# 调用cmake
export PATH=/home/dddc/zzy/software/cmake-3.28/prefix/bin:$PATH

安装串行版

./configure_cmake.py --prefix /home/data/zzy/software/amber_bin(安装目录) --no-miniconda
make -j8 install

安装并行版

./configure_cmake.py --prefix /home/data/zzy/software/amber_bin(安装目录) --no-miniconda --mpi --openmp
make -j16 install

安装gpu版

./configure_cmake.py --prefix /home/data/zzy/software/amber_bin(安装目录) --no-miniconda --mpi --cuda --openmp
make -j16 install

1. Download Amber MD