DELL PowerEdge R7625 Server x 2
AMD EPYC 9754 2.25GHz, 256 CPUs
512GB memory
4 TB HD
Important Note:
You need to learn basic Unix skills (shell commands, Vim editor, etc.) from U Washington High performance scientific computing course.
Add this line "export OMP_NUM_THREADS=1" in your ~/.basrhc file to set openmp number of threads to 1.
Use mpirun --bind-to numa -np x your_exec (x is your number of CPU and your_exec is your program to run) to execute your parallel jobs to ensure maximum performance on Dell R7625, which uses NUMA (Non-Uniform Memory Access) architecture.
Essential tools have been installed on the server, including gnu compilers, intel compilers, openmpi, quantum espresso, Wien2k, etc. Use "module avail" to check available software and "module load path/to/software" to load the software. (Note: gompi/wien/19 should not be used at the moment as Wien2k19 has incompatibility issues with GNU compilers. If you want to use Wien2k, please use the Intel version at iompi/wien/19.)
When compiling Wien2k, make sure to select shared memory architecture when configuring the parallel options.
Steps for installing TRIQS on your account:
1. pip3 install numpy scipy h5py mpi4py mako numba matplotlib
2. module load gnu/13.1.0/gcc gnu/13.1.0/hdf5 gnu/13.1.0/ompi5
3. export CXX=g++
4. export CC=gcc
5. export MPI_CXX=mpicxx
6. export MPI_CC=mpicc
7. export FC=gfortran
8. mkdir /home/username/triqs_tools/
9. cd /home/username/trqiqs_tools
10. git clone https://github.com/TRIQS/triqs
11. cd triqs
12. mkdir build_gnu
13. cd build_gnu
14. cmake .. -DCMAKE_INSTALL_PREFIX=/home/username/triqs_tools/trqis3_install -DCMAKE_NO_SYSTEM_FROM_IMPORTED=True
15. make -j 8
16. make test (should pass all the test 100%)
17. make install
* After make install, add this line "source /home/username/triqs_tools/trqis3_install/share/triqs/triqsvars.sh" to the end of your /home/username/.bashrc, and execute "source ~/.bashrc". Then, you should be able to import triqs in your python3 kernel.
** When executing cmake for all TRIQS-related tools, you have to include -DCMAKE_NO_SYSTEM_FROM_IMPORTED=True at the end.
*** username is your server account username.