高性能计算集群(DANEEL)
课题组配有独立Daneel集群,现有近80个CPU计算节点,另配有独立的GPU、大内存等独立节点。部分节点间以InfiniBand (IB)高速网络连接,支持跨节点的并行运算。系统已搭建了Lustre高性能集群并行文件系统,SLURM作业管理系统和LMOD环境模块管理系统。此外,课题组长期在3522vip浦京集团官网大数据计算中心、国家超级计算天津中心、江苏众核超算等计算中心平台购买计算机机时,充分满足课题组的计算需求。
队列 | 节点数 | 型号 | CPU核心数 | 内存 | 时长限制 | 节点 |
debug | 2 | E5 2680v4 | 28 Core | 64 Gb | 12小时 | node[09-10] |
GPU | 1 | RTX 2080Ti × 2 | 32 Core | 192 Gb | 100天 | s05 |
C2680 | 8 | E5 2680v4 | 28 Core | 64 Gb | 100天 | node[01-08] |
C6132 | 10 | Gold 6132 | 28 Core | 192 Gb | 100天 | node[11-18] s[01-02] |
C6240 | 10 | Gold 6240 | 36 Core | 192 Gb | 100天 | node[19-26] s[03-04] |
C6240R | 8 | Gold 6240R | 48 Core | 192 Gb | 100天 | node[27-34] |
wang | 6 | Gold 6248R | 48 Core | 192 Gb | 100天 | s[06-11] |
C6326JU | 11 | Gold 6326 | 32 Core | 256 Gb | 100天 | node[35-45] |
C6326LI | 10 | Gold 6326 | 32 Core | 256 Gb | 100天 | node[46-55] |
课题组常用模拟分析软件:
密度泛函模拟软件(Density Functional Theory) | ||
Application | Versions | Default |
berkeleygw | 1.2, 2.1, 3.0.1 | 3.0.1 |
cp2k | 6.1, 7.1, 8.2, 9.1 | 7.1 |
elk | 6.8.4, 7.2.42, 8.4.6 | 8.4.6 |
gpaw | 22.1.0 | 22.1.0 |
gromacs | 2020.7, 2021.6, 2022.2 | 2022.2 |
jdftx | 1.7.0 | 1.7.0 |
lammps | 20.12.24, 21.09.29, 22.03.24 | 22.03.24 |
nwchem | 6.8.1, 7.0.2 | 7.0.2 |
orca | 3.0.3, 4.2.1, 5.0.3 | 5.0.3 |
qe | 6.5, 6.8, 7.0, 7.1 | 7.1 |
siesta | 3.2, 4.0.2, 4.1.5 | 4.0.2 |
vasp | 5.4.1, 5.4.4, 5.4.4_mods, 6.1.2, 6.1.2_omp, 6.2.0, 6.2.0_omp, 6.3.0, 6.3.0_omp | 6.3.0 |
yambo | 4.5.3, 5.0.4, 5.1.0 | 5.1.0 |
机器学习库(Machine Learning Libraries) | ||
Application | Versions | Default |
jax | 0.1.56, 0.3.10 | 0.3.10 |
keras | 2.8.0, 2.9.0 | 2.9.0 |
pytorch | 1.5.0, 1.11.0 | 1.11.0 |
tensorflow | 2.1.0, 2.8.0, 2.8.1, 2.9.0 | 2.9.0 |
xgboost | 1.6.0, 1.6.1 | 1.6.1 |
数据分析工具(Analysis Tools) | ||
Application | Versions | Default |
gdb | 9.2, 10.2, 11.2 | 11.2 |
gnuplot | 5.4.3 | 5.4.3 |
lobster | 4.0.0, 4.1.0 | 4.1.0 |
phonopy | 2.14.0 | 2.14.0 |
sisso | 2.4, 3.1 | 3.1 |
swig | 3.0.12, 4.0.2 | 4.0.2 |
vaspkit | 1.1.2, 1.2.5, 1.3.4 | 1.3.4 |
vtstscripts | 978 | 978 |
wannier90 | 1.2, 2.1.0, 3.1.0 | 3.1.0 |
wanniertools | 2.2.9, 2.5.1 | 2.5.1 |
服务器其他已配置模块:
默认编程环境(Program Environment) | ||
Application | Versions | Default |
StdEnv | intelhpc-2022.2 | intelhpc-2022.2 |
实用程序(Utilities) | ||
Application | Versions | Default |
autoconf | 2.71 | 2.71 |
automake | 1.16.5 | 1.16.5 |
gmake | 4.3 | 4.3 |
binutils | 2.38 | 2.38 |
cmake | 3.16.9, 3.18.6, 3.20.6, 3.22.4 | 3.22.4 |
libtool | 2.4.6 | 2.4.6 |
ninja | 1.6.0, 1.8.2, 1.10.2 | 1.10.2 |
singularity | 3.7.4, 3.9.9 | 3.9.9 |
texinfo | 6.8 | 6.8 |
编程语言(Languages) | ||
Application | Versions | Default |
go | 1.16.15, 1.17.9, 1.18.1 | 1.18.1 |
java | 14.0.2, 15.0.2, 16.0.2, 17.0.2 | 17.0.2 |
julia | 1.5.4, 1.6.6, 1.7.2 | 1.7.2 |
python | py27-2019.10, py37-2019.10, py38-2020.11, py39-2021.11 | py39-2021.11 |
rust | 1.38.0, 1.48.0, 1.58.0, 1.60.0 | 1.60.0 |
交叉编译工具(Toolchains) | ||
Application | Versions | Default |
gcc | 4.8.5, 5.5.0, 6.5.0, 7.5.0, 8.5.0, 9.5.0, 10.3.0, 11.2.0, 12.1.0 | 12.1.0 |
intel | 2017u8, 2018u4, 2019u5, 2020u4, 2021.4, 2022.2 | 2022.2 |
llvm | 12.0.1, 13.0.1, 14.0.4 | 14.0.4 |
musl | 1.2.0 | 1.2.0 |
intelmpi | 2017u8, 2018u4, 2019u5, 2020u4, 2021.4, 2022.2 | 2022.2 |
openmpi | 1.6.5-gcc, 1.6.5-intel, 2.1.6-gcc, 2.1.6-intel, 3.1.4-gcc, 3.1.4-intel, 4.1.1-gcc, 4.1.1-intel | 4.1.1-intel |
mpich | 3.4.3-gcc, 3.4.3-intel, 4.0.2-gcc, 4.0.2-intel | 4.0.2-intel |
数学函数库(Libraries) | ||
Application | Versions | Default |
boost | 1.67.0_py39 | 1.67.0_py39 |
dftd4 | 2.5.0 | 2.5.0 |
eigen | 3.4.0 | 3.4.0 |
elpa | 2016.05.004, 2017.05.002, 2017.11.001, 2018.05.001, 2020.05.001, 2021.05.002, 2016.05.004_omp, 2017.05.002_omp, 2017.11.001_omp, 2018.05.001_omp, 2020.05.001_omp, 2021.05.002_omp | 2016.05.004 |
fftw | 3.3.10, 3.3.10_mpi | 3.3.10_mpi |
flook | 0.8.1 | 0.8.1 |
gsl | 2.7.1 | 2.7.1 |
hdf5 | 1.10.8, 1.12.2 | 1.12.2 |
intelmkl | 2017u8, 2018u4, 2019u5, 2020u4, 2021.4, 2022.2 | 2022.2 |
libbeef | 0.1.3 | 0.1.3 |
libint | 1.1.5, 2.6.0 | 2.6.0 |
libvdwxc | 0.3.2, 0.4.0 | 0.4.0 |
libxc | 4.3.4, 5.2.2 | 5.2.2 |
libxsmm | 1.17 | 1.17 |
metis | 5.1.0 | 5.1.0 |
netcdf-c | 4.8.1 | 4.8.1 |
netcdf-cxx | 4.3.1 | 4.3.1 |
netcdf-fortran | 4.5.4 | 4.5.4 |
parmetis | 4.0.3 | 4.0.3 |
pexsi | 0.9.2, 0.10.2 | 0.10.2 |
plumed | 2.8.0 | 2.8.0 |
pnetcdf | 1.12.3 | 1.12.3 |
sirius | 6.5.7, 7.3.1 | 6.5.7 |
spfft | 0.9.13, 0.9.13_omp, 1.0.6, 1.0.6_omp | 1.0.6 |
spglib | 1.16.3 | 1.16.3 |
spla | 1.5.4_omp | 1.5.4_omp |
superlu_dist | 4.3, 5.2.2, 5.4.0 | 5.2.2 |