lingyuzeng/gromacs_docker
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

update

Browse Source
This commit is contained in:
root
2024-10-17 09:45:10 +08:00
parent 1e9055ebc8
commit 68f7ecbf2d
1 changed files with 3 additions and 3 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
Dockerfile.gromacs_amber
View File

@@ -67,14 +67,14 @@ COPY ./file/modules-5.4.0.tar.gz /root
# usage: https://nscc.mrzhenggang.com/user-manual/config-env-with-module # usage: https://nscc.mrzhenggang.com/user-manual/config-env-with-module
RUN <<EOT RUN <<EOT
#!/bin/bash #!/bin/bash
# apt-get update && apt-get install -y tcl apt-get update && apt-get install -y tcl
tar zxvf modules-5.4.0.tar.gz tar zxvf modules-5.4.0.tar.gz
cd modules-5.4.0 cd modules-5.4.0
# ./configure --prefix=/opt/modules --bindir=/opt/modules/bin --libdir=/opt/modules/lib --with-tclsh=/usr/bin/tclsh # ./configure --prefix=/opt/modules --bindir=/opt/modules/bin --libdir=/opt/modules/lib --with-tclsh=/usr/bin/tclsh
./configure --prefix=/opt/modules --bindir=/opt/modules/bin --libdir=/opt/modules/lib --disable-libtclenvmodules ./configure --prefix=/opt/modules --bindir=/opt/modules/bin --libdir=/opt/modules/lib --disable-libtclenvmodules
make -j$(nproc) make -j$(nproc)
make install make install
/opt/modules/bin/modulecmd --version # /opt/modules/bin/modulecmd
EOT EOT
ARG FFTW_VERSION="3.3.10" ARG FFTW_VERSION="3.3.10"
@@ -211,7 +211,7 @@ EOT
COPY file/Amber24.tar.bz2 file/AmberTools24.tar.bz2 /root COPY file/Amber24.tar.bz2 file/AmberTools24.tar.bz2 /root
COPY file/l_HPCKit_p_2024.2.1.79_offline.sh file/l_onemkl_p_2024.2.2.17_offline.sh /root COPY file/l_HPCKit_p_2024.2.1.79_offline.sh file/l_onemkl_p_2024.2.2.17_offline.sh /root
COPY boost_1_86_0.tar.gz /root COPY file/boost_1_86_0.tar.gz /root
ENV DOWNLOAD_MINICONDA="False" ENV DOWNLOAD_MINICONDA="False"
# install ambertools # install ambertools
RUN <<EOT RUN <<EOT