Instructions Followed # Create a conda environment $ conda create --name hoodlt # Activate the conda environment $ conda activate hoodlt # Install required packages $ conda install -c conda-forge cmake eigen git python numpy pybind11 # Install cub otherwise it won't compile $ conda install -c conda-forge cub # Install cuda-toolkit otherwise it won't compile $ conda install -c nvidia cuda-toolkit # Copy hoomd-blue into current directory. $ git clone --recursive https://github.com/glotzerlab/hoomd-blue # Create path to access the gcc-8.4.0 gcc compiler. $ export CC=/shared/gcc-8.4.0/bin/gcc # Create path to access the gcc-8.4.0 g++ compiler. $ export CXX=/shared/gcc-8.4.0/bin/g++ # Create path to access cuda. $ export PATH=/usr/local/cuda/bin:$PATH # Create path to access openmpi-3.1.6-gcc-8.4.0. $ export PATH=/shared/openmpi-3.1.6-gcc-8.4.0/bin:$PATH # Give cmake a path for to tell it where to install hoomd. $ export CMAKE_INSTALL_PREFIX=/home/[USR_NAME]/miniconda3/envs/[ENV_NAME] # Give cmake a path which appends to CMAKE_INSTALL_PREFIX path, to let it know where to install hoomd. $ export PYTHON_SITE_INSTALL_DIR_PATH=lib/python3.11/site-packages/hoomd # Configure hoomd while enabling options using the -D prefix. NOTE: Make sure to use single quotation marks for DCMAKE_CUDA_FLAGS. $ cmake -B build/hoomd -S hoomd-blue -DENABLE_GPU=ON -DENABLE_MPI=OFF -DCMAKE_CUDA_FLAGS='-ccbin /shared/gcc-8.4.0/bin/gcc' # Build hoomd $ cmake --build build/hoomd -j 40 # Install hoomd. Cmake will know to install hoomd in the python site-package located in PYTHON_SITE_INSTALL_DIR_PATH, following the path given by CMAKE_INSTALL_PREFIX. $ cmake --install build/hoomd System Information GPU: Tesla V100S-PCI Cluster CUDA version: 10.2 CPU: Xeon(R) Gold 6226 Environment Details # Name Version Build Channel _libgcc_mutex 0.1 conda_forge conda-forge _openmp_mutex 4.5 2_gnu conda-forge bzip2 1.0.8 hd590300_5 conda-forge c-ares 1.28.1 hd590300_0 conda-forge ca-certificates 2024.6.2 hbcca054_0 conda-forge cmake 3.29.4 h91dbaaa_0 conda-forge cub 1.16.0 h0800d71_2 conda-forge cuda-command-line-tools 12.5.0 0 nvidia cuda-compiler 12.5.0 0 nvidia cuda-cudart 12.5.39 0 nvidia cuda-cudart_linux-64 12.5.39 0 nvidia cuda-cuobjdump 12.5.39 0 nvidia cuda-cupti 12.5.39 0 nvidia cuda-cupti-dev 12.5.39 0 nvidia cuda-cuxxfilt 12.5.39 0 nvidia cuda-gdb 12.5.39 0 nvidia cuda-libraries 12.5.0 0 nvidia cuda-libraries-dev 11.3.0 h3b286be_0 nvidia cuda-nvcc 12.4.131 0 nvidia cuda-nvdisasm 12.5.39 0 nvidia cuda-nvml-dev 12.5.39 0 nvidia cuda-nvprof 12.5.39 0 nvidia cuda-nvprune 12.5.39 0 nvidia cuda-nvrtc 12.5.40 0 nvidia cuda-nvtx 12.5.39 0 nvidia cuda-nvvp 12.5.39 0 nvidia cuda-opencl 12.5.39 0 nvidia cuda-samples 11.6.101 h8efea70_0 nvidia cuda-sanitizer-api 12.5.39 0 nvidia cuda-thrust 11.4.43 h00096a5_0 nvidia cuda-toolkit 11.3.0 h3b286be_0 nvidia cuda-tools 11.3.0 h3b286be_0 nvidia cuda-version 12.5 3 nvidia cuda-visual-tools 11.3.0 h3b286be_0 nvidia eigen 3.4.0 h00ab1b0_0 conda-forge git 2.45.1 pl5321hef9f9f3_0 conda-forge gmp 6.2.1 h295c915_3 keyutils 1.6.1 h166bdaf_0 conda-forge krb5 1.21.2 h659d440_0 conda-forge ld_impl_linux-64 2.40 hf3520f5_2 conda-forge libblas 3.9.0 22_linux64_openblas conda-forge libcblas 3.9.0 22_linux64_openblas conda-forge libcublas 12.5.2.13 0 nvidia libcufft 11.2.3.18 0 nvidia libcufile 1.10.0.4 0 nvidia libcurand 10.3.6.39 0 nvidia libcurl 8.8.0 hca28451_0 conda-forge libcusolver 11.6.2.40 0 nvidia libcusparse 12.4.1.24 0 nvidia libedit 3.1.20191231 he28a2e2_2 conda-forge libev 4.33 hd590300_2 conda-forge libexpat 2.6.2 h59595ed_0 conda-forge libffi 3.4.2 h7f98852_5 conda-forge libgcc-ng 13.2.0 h77fa898_7 conda-forge libgfortran-ng 13.2.0 h69a702a_7 conda-forge libgfortran5 13.2.0 hca663fb_7 conda-forge libgomp 13.2.0 h77fa898_7 conda-forge libiconv 1.17 hd590300_2 conda-forge liblapack 3.9.0 22_linux64_openblas conda-forge libnghttp2 1.58.0 h47da74e_1 conda-forge libnpp 12.3.0.116 0 nvidia libnsl 2.0.1 hd590300_0 conda-forge libnvfatbin 12.5.39 0 nvidia libnvjitlink 12.5.40 0 nvidia libnvjpeg 12.3.2.38 0 nvidia libopenblas 0.3.27 pthreads_h413a1c8_0 conda-forge libsqlite 3.45.3 h2797004_0 conda-forge libssh2 1.11.0 h0841786_0 conda-forge libstdcxx-ng 13.2.0 hc0a3c3a_7 conda-forge libuuid 2.38.1 h0b41bf4_0 conda-forge libuv 1.48.0 hd590300_0 conda-forge libxcrypt 4.4.36 hd590300_1 conda-forge libzlib 1.3.1 h4ab18f5_1 conda-forge ncurses 6.5 h59595ed_0 conda-forge numpy 1.26.4 py312heda63a1_0 conda-forge openssl 3.3.1 h4ab18f5_0 conda-forge pcre2 10.43 hcad00b1_0 conda-forge perl 5.32.1 7_hd590300_perl5 conda-forge pip 24.0 pyhd8ed1ab_0 conda-forge pybind11 2.12.0 py312h8572e83_0 conda-forge pybind11-global 2.12.0 py312h8572e83_0 conda-forge python 3.12.3 hab00c5b_0_cpython conda-forge python_abi 3.12 4_cp312 conda-forge readline 8.2 h8228510_1 conda-forge rhash 1.4.4 hd590300_0 conda-forge setuptools 70.0.0 pyhd8ed1ab_0 conda-forge tk 8.6.13 noxft_h4845f30_101 conda-forge tzdata 2024a h0c530f3_0 conda-forge wheel 0.43.0 pyhd8ed1ab_1 conda-forge xz 5.2.6 h166bdaf_0 conda-forge zstd 1.5.6 ha6fb4c9_0 conda-forge