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OpenMPI with AOCC == Updated 250501 which clang이 AOCC Path를 가리키고 있다하여도,이렇게 설정하면 make install과정에서 뻑이남. 역시 리눅스CC=clang 이렇게 Full path를 지정해야 함../configure CC=/opt/AMD/aocc-compiler-5.0.0/bin/clang \ CXX=/opt/AMD/aocc-compiler-5.0.0/bin/clang++ \ FC=/opt/AMD/aocc-compiler-5.0.0/bin/flang \ --with-munge \ --with-slurmmake -j 4 2>&1 | tee build.loggrep -iC 3 error build.l.. 더보기
Build LAMMPS with AOCC and AOCL AMD 에서는 AMD Zen Software Studio를 통해 자사의 CPU에 최적화된 컴파일러를 제공하고 있다.AOCC와 AOCL로 LLVM에 기초로 작성된 컴파일러 이다. https://www.amd.com/ko/developer/zen-software-studio.html AMD Zen Software Studio www.amd.com위에 링크에서 AOCC와 AOCL을 설치한다. Ubuntu의 경우 deb 배포판으로 dpkg install을 하면 된다. 설치하면 아래와 같은 위치에 설치되는데, 각각의 디렉토리를 보면 module설정을 위한 파일이 위치한다.:/opt/AMD lsaocc-compiler-5.0.0 aocl :/opt/AMD/aocc-compiler-5.0.0 lsAMDALLOC.. 더보기
Clustering Below is an outline of how to set up a “mini cluster” of two AMD Threadripper PRO workstations (a 5995WX and a 7995WX) to run LAMMPS under MPI across both machines. Even though you only have two nodes, it’s valuable to follow the same best practices used for larger HPC clusters to ensure stable performance.1. Network ConnectivityHigh-bandwidth, low-latency interconnectFor CPU-bound parallel appl.. 더보기
Build with Spack and AOCC spack clean -a spack install lammps %aocc ~kim +molecule +rigid +granular +openmp +vtk ^openmpi%aocc fabrics=ucx,cma 더보기
valgrind를 이용한 mpirun의 memory leak 분석 mpirun -np 2 \ --bind-to none \ --map-by ppr:1:socket \ valgrind --leak-check=full --trace-children=yes --log-file=valgrind.%p.log \ ./lmp_OIGMR -in MWE_4.in 더보기
Mpirun with OpenMP 아래와 같이 bind to none을 해줘야 OpenMP를 코어 분배로 한다.mpirun --bind-to none -np 1 ./lmp_OIGMR -in MWE_3.in 이렇게도 해볼 만 하다 mpirun --bind-to none -np 2 --map-by ppr:1:socket ./lmp_OIGMR -in MWE_3.in 디버깅valgrind mpirun --bind-to none -np 2 --map-by ppr:1:socket ./lmp_OIGMR -in MWE_3.in 더보기
Directories - 1 It mostly depends on your specific use case and environment: 1. Single-User, Personal Setup: • ~/spack is perfectly fine if you’re the only one who will be using Spack. It keeps everything contained within your home directory, so you don’t need elevated permissions and it’s easier to back up or remove later. 2. Multi-User System or System-Wide Installation: • /opt/spack (or another system-level .. 더보기
Directories 2 In a Linux filesystem hierarchy, both /opt/ and /usr/local/ are valid places to install software that doesn’t come from the system’s base distribution (e.g., apt, yum). They serve slightly different purposes and follow different conventions: 1. /opt/ (Optional Software) • Purpose: Reserved for “optional” software that is usually third-party, proprietary, or self-contained. Often these are large .. 더보기