diff --git a/.gitignore b/.gitignore index 192394149f8f95364dbcecacf3de72f5dad6e166..c6f0b2d87af21aa24d620699e95a344b84cd14b5 100644 --- a/.gitignore +++ b/.gitignore @@ -69,7 +69,6 @@ software/* avg installed app/* -./*.config test.sh *.swp workloads/* \ No newline at end of file diff --git a/images/wechat-group-qr.png b/images/wechat-group-qr.png index 9cb188fea98b257a55e59433a6ac2c9f64d103bc..5a4fc668ab90caf1785de301a8e398e21b4aa3ce 100644 Binary files a/images/wechat-group-qr.png and b/images/wechat-group-qr.png differ diff --git a/templates/lammps/2021.5.27/lammps.arm.kokkos.gpu.config b/templates/lammps/2021.5.27/lammps.arm.kokkos.gpu.config new file mode 100644 index 0000000000000000000000000000000000000000..1941ecd6d36d9406ab9e0d17427a6d7c19a10e6d --- /dev/null +++ b/templates/lammps/2021.5.27/lammps.arm.kokkos.gpu.config @@ -0,0 +1,42 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +lammps/2021.5.27 https://download.lammps.org/tars/lammps-27May2021.tar.gz + +[DEPENDENCY] +module purge +./jarvis -install nvhpc/11.4 any +tar -xvf ${JARVIS_DOWNLOAD}/lammps-27May2021.tar.gz + +[ENV] +module use ./software/modulefiles +module purge +module load /opt/nvidia/hpc_sdk/modulefiles/nvhpc/21.9 + +[APP] +app_name = lammps +build_dir = ${JARVIS_ROOT}/lammps-27May2021/src +binary_dir = ${JARVIS_ROOT}/lammps-27May2021/src +case_dir = ${JARVIS_ROOT}/workloads/lammps/p2p + +[BUILD] +#install voronoi +make lib-voronoi args="-b" +sed -i '13c\CCFLAGS = -g -O3 -fopenmp -DNDEBUG -Xcudafe --diag_suppress=unrecognized_pragma' MAKE/OPTIONS/Makefile.kokkos_cuda_mpi +sed -i '18c\LINKFLAGS = -g -O3 -fopenmp' MAKE/OPTIONS/Makefile.kokkos_cuda_mpi +sed -i '26c\KOKKOS_ARCH = Ampere80' MAKE/OPTIONS/Makefile.kokkos_cuda_mpi +make clean-all +make clean-machine +make no-all +make no-lib +make yes-manybody yes-molecule yes-replica yes-kspace yes-asphere yes-rigid yes-misc yes-openmp yes-reaxff +make yes-voronoi +make yes-kokkos +make kokkos_cuda_mpi -j + +[RUN] +#run= ucx_info -d | grep 'Component:' +run = mpirun --allow-run-as-root -np 2 --bind-to core -x UCX_TLS=sm,cuda_copy +binary = lmp_kokkos_cuda_mpi -k on g 2 -sf kk -pk kokkos cuda/aware on neigh full comm device binsize 2.8 -in in.lj.txt +nodes = 1 \ No newline at end of file diff --git a/templates/namd/2.14/namd.arm.gpu.config b/templates/namd/2.14/namd.arm.gpu.config new file mode 100644 index 0000000000000000000000000000000000000000..9adfd7b3253e2166951b3dbedc0431cf031204a2 --- /dev/null +++ b/templates/namd/2.14/namd.arm.gpu.config @@ -0,0 +1,67 @@ +[SERVER] +1.1.11.1 + +[DOWNLOAD] +https://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=NAMD + +[DEPENDENCY] +module use ./software/modulefiles +module purge +./jarvis -install bisheng/2.1.0 com +module load bisheng2/2.1.0 +export CC=clang CXX=clang++ FC=flang +./jarvis -install hmpi/1.2.0 clang +tar -xzvf $JARVIS_DOWNLOAD/NAMD_2.14_Source.tar.gz +cd NAMD_2.14_Source +tar xvf charm-6.10.2.tar + +[ENV] +module use ./software/modulefiles +module purge +module load bisheng2/2.1.0 +module load hmpi1/1.2.0 +# add cuda +export CUDA_INCLUDE_DIRS=/usr/local/cuda/include +export CUDA_CUDART_LIBRARY=/usr/local/cuda/lib64/libcudart.so +export CUDA_HOME=/usr/local/cuda +export PATH=$CUDA_HOME/bin:$PATH +export LD_LIBRARY_PATH=$CUDA_HOME/lib64:$LD_LIBRARY_PATH +export C_INCLUDE_PATH=$CUDA_HOME/include:$C_INCLUDE_PATH +export LIBRARY_PATH=$CUDA_HOME/lib64:$LIBRARY_PATH + +[APP] +app_name = NAMD +build_dir = $JARVIS_ROOT/NAMD_2.14_Source/ +binary_dir = $JARVIS_ROOT/NAMD_2.14_Source/Linux-ARM64-g++/ +case_dir = ${JARVIS_ROOT}/stmv + +[BUILD] +set -x +set -e +cd charm-6.10.2 +#charm_arch='netlrts-linux-arm8-flang-smp-clang' +#./build charm++ netlrts-linux-arm8 smp -j32 clang flang --with-production +charm_arch='multicore-arm8-flang-clang' +./build charm++ multicore-arm8 -j32 clang flang --with-production +cd $charm_arch/tests/charm++/megatest +make pgm +./pgm +p4 +cd ../../../../.. +rm -rf Linux-ARM64-g++ +./config Linux-ARM64-g++ --charm-arch $charm_arch --with-cuda --cxx clang++ --cc clang +cd Linux-ARM64-g++ +make -j + +[CLEAN] +make clean + +[RUN] +run = +binary = namd2 +p126 +setcpuaffinity +maffinity +isomalloc_sync +devices 0,1 stmv_nve_cuda.namd +nodes = 1 + +[PERF] +kperf = --spe --uncore +perf = +nsys = -y 5s -d 60s +ncu = --target-processes all --launch-skip 16 --launch-count 1 \ No newline at end of file