LAMMPS 썸네일형 리스트형 Python Shared Library 설치 LAMMPS에서 Python을 사용하려면, 라이브러리를 설치해야 한다. 먼저 만들어진 build의 찌꺼기들이 있으면 삭제,ninja uninstallxargs sudo rm AOCC, AOCL사용을 위한 모듈로드:~ module load aocl-linux-aocc-4.2.0/aocc/aocl-linux-aocc-4.2.0_module:~ module load aocc-compiler-5.0.0_module:~ module listCurrently Loaded Modulefiles: 1) aocl-linux-aocc-4.2.0/aocc/aocl-linux-aocc-4.2.0_module 2) aocc-compiler-5.0.0_module:~ which clang/opt/AMD/aocc-co.. 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 Build with Spack and AOCC spack clean -a spack install lammps %aocc ~kim +molecule +rigid +granular +openmp +vtk ^openmpi%aocc fabrics=ucx,cma 더보기 MWE clumps - check # minimum Working Example for Simulation of clump using molecule# 1. Setup simulation environmentsunits sidimension 3atom_style hybrid sphere molecularboundary f f fnewton offprocessors * * * grid numa# 2. Setup Communication and Neighboring listcomm_modify mode single vel yes cutoff 0.01atom_modify map array .. 더보기 NVE/NVT/NPT/NHT Below is an overview of the common integration fixes in LAMMPS often referred to by their statistical ensemble abbreviations: NVE, NVT, NPT, and sometimes NHT (Nose-Hoover Thermostat). The acronyms indicate what thermodynamic variables are being held constant (or tightly controlled):1. NVE (Microcanonical Ensemble)Acronym:N = Number of particlesV = Volume (of the simulation box)E = Energy (total.. 더보기 fix rigid/small vs fix rigid fix rigid/small이건 pour, deposit용 fix rigid이건 domain에 미리 clump가 생성되어 있는경우 더보기 Rigid body atoms %d %d missing on proc %d at step %ld This means that an atom cannot find the atom that owns the rigid body it is part of, or vice versa. The solution is to use the communicate cutoff command to ensure ghost atoms are acquired from far enough away to encompass the max distance printed when the fix rigid/small command was invoked. In LAMMPS, rigid bodies (e.g., those defined by fix rigid/small) must “know” about all of their constitu.. 더보기 Molecule을 이용한 Clump Simulation # Simulation of clump using molecule# 1. Setup simulation environmentsunits sidimension 3atom_style sphereboundary f f fnewton offprocessors * * * grid numa# 2. Setup Communication and Neighboring listcomm_modify mode single vel yesatom_modify map arrayneigh_modify delay 0 every 1 check yes once no cluster no exclude none page 100000 .. 더보기 이전 1 2 3 4 5 6 다음