tasks.json

{
    "version": "2.0.0",
    "tasks": [
        {
            "label": "[Release] GROMACS Configure",
            "type": "shell",
            "options": {
                "cwd": "${workspaceFolder}/gromacs-2022.3",
                "env": {
                    "CLICOLOR_FORCE": "0"
                },
            },
            "command": "cmake",
            "args": [
                "-G",
                "Unix Makefiles",
                "-B",
                "${workspaceFolder}/gromacs-2022.3/build/Release",
                "-DCMAKE_EXPORT_COMPILE_COMMANDS=True",
                "-DCMAKE_BUILD_TYPE=Release",
                "-DCMAKE_C_COMPILER=gcc-11",
                "-DCMAKE_CXX_COMPILER=g++-11",
                "-DGMX_MPI=on",
                "-DGMX_GPU=CUDA",
                "-DGMX_EXTERNAL_BLAS=on",
                "-DGMX_EXTERNAL_LAPACK=on",
                "-DGMX_SIMD=AVX2_128",
                "-DCMAKE_INSTALL_PREFIX=${workspaceFolder}/install/Release",
                "-DGMX_FFT_LIBRARY=fftw3",
                "-DREGRESSIONTEST_DOWNLOAD=ON"
            ],
            "problemMatcher": [
                "$gcc"
            ]
        },
        {
            "label": "[Release] GROMACS Build",
            "type": "shell",
            "options": {
                "cwd": "${workspaceFolder}/gromacs-2022.3",
                "env": {
                    "CLICOLOR_FORCE": "0"
                },
            },
            "command": "cmake",
            "args": [
                "--build",
                "build/Release",
                "-j24"
            ],
            "group": {
                "kind": "build",
                "isDefault": true
            },
            "problemMatcher": [
                "$gcc"
            ]
        },
        {
            "label": "[Release] GROMACS Test",
            "type": "shell",
            "options": {
                "cwd": "${workspaceFolder}/gromacs-2022.3/build/Release",
                "env": {
                    "CLICOLOR_FORCE": "0"
                },
            },
            "command": "make",
            "args": [
                "-j24",
                "check"
            ],
            "group": {
                "kind": "test",
                "isDefault": true
            },
            "dependsOn": "[Release] GROMACS Build",
            "problemMatcher": [
                "$gcc"
            ]
        },
        {
            "label": "[Release] GROMACS Install",
            "type": "shell",
            "options": {
                "cwd": "${workspaceFolder}/gromacs-2022.3/build/Release",
                "env": {
                    "CLICOLOR_FORCE": "0"
                },
            },
            "command": "make",
            "args": [
                "-j24",
                "install"
            ],
            "dependsOn": "[Release] GROMACS Build",
            "problemMatcher": [
                "$gcc"
            ]
        }
    ]
}