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sci-chemistry/gromacs

The ultimate molecular dynamics simulation package

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  • gromacs-9999
    X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_7 python_single_target_python3_8 python_single_target_python3_9

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2021.9999
    X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_7 python_single_target_python3_8 python_single_target_python3_9

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2021.1
    ~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos
    X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_7 python_single_target_python3_8 python_single_target_python3_9

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2021
    ~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos
    X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_7 python_single_target_python3_8 python_single_target_python3_9

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2020.9999
    X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 python_single_target_python3_7 python_single_target_python3_8 python_single_target_python3_9

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2020.6
    ~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos
    X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 python_single_target_python3_7 python_single_target_python3_8 python_single_target_python3_9

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2020.5
    ~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos
    X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 python_single_target_python3_7 python_single_target_python3_8 python_single_target_python3_9

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2020.4
    amd64 arm x86 ~amd64-linux ~x86-linux ~x64-macos
    X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 python_single_target_python3_7 python_single_target_python3_8 python_single_target_python3_9

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2019.6
    amd64 arm x86 ~amd64-linux ~x86-linux ~x64-macos
    X blas cuda +doc -double-precision +fftw +gmxapi +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2018.8
    amd64 arm x86 ~amd64-linux ~x86-linux ~x64-macos
    X blas cuda +doc -double-precision +fftw +hwloc lapack mkl mpi +offensive opencl openmp +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo

USE Flags

X
Global: Adds support for X11
blas
Global: Adds support for the virtual/blas numerical library
cuda
Global: Build CUDA binaries.
+custom-cflags
* This flag is undocumented *
+doc
* This flag is undocumented *
-double-precision
* This flag is undocumented *
+fftw
* This flag is undocumented *
+gmxapi
* This flag is undocumented *
+gmxapi-legacy
* This flag is undocumented *
+hwloc
* This flag is undocumented *
lapack
Global: Adds support for the virtual/lapack numerical library
+lmfit
* This flag is undocumented *
mkl
Global: Install the Intel Math Kernel Library
mpi
Global: Adds MPI (Message Passing Interface) layer to the apps that support it
+offensive
* This flag is undocumented *
opencl
Global: Build OpenCL binaries.
openmp
Global: Build support for the OpenMP (support parallel computing), requires >=sys-devel/gcc-4.2 built with USE="openmp"
+python
* This flag is undocumented *
+single-precision
* This flag is undocumented *
test
Global: Workaround to pull in packages needed to run with FEATURES=test. Portage-2.1.2 handles this internally, so don't set it in make.conf/package.use anymore
+threads
* This flag is undocumented *
+tng
* This flag is undocumented *
cpu_flags_x86_sse2
* This flag is undocumented *
cpu_flags_x86_sse4_1
* This flag is undocumented *
cpu_flags_x86_fma4
* This flag is undocumented *
cpu_flags_x86_avx
* This flag is undocumented *
cpu_flags_x86_avx2
* This flag is undocumented *
cpu_flags_x86_avx512f
* This flag is undocumented *
cpu_flags_arm_neon
* This flag is undocumented *
python_single_target_python3_7
* This flag is undocumented *
python_single_target_python3_8
* This flag is undocumented *
python_single_target_python3_9
* This flag is undocumented *