gromacs

Description:The ultimate molecular dynamics simulation package
License: GPL-2
Homepage:http://www.gromacs.org/
Location:Portage
Legend:
  • + - stable
  • ~ - unstable
  • M - hardmask
alpha amd64 arm hppa ia64 m68k mips ppc ppc64 s390 sh sparc x86
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2019.3 diff - ~ ~ - - - - - - - - - ~
2019.2 diff - + + - - - - - - - - - +
2018.9999 diff - - - - - - - - - - - - -
2018.8 diff - ~ ~ - - - - - - - - - ~
2018.7 - + + - - - - - - - - - +

USE flags

  • 3dnow - Use the 3DNow! instruction set
  • altivec - Add support for optimizations for G4 and G5/ppc970 processors
  • bash-completion - Enable bash-completion support
  • blas - Add support for the virtual/blas numerical library
  • cpu_flags_x86_avx - Adds support for Advanced Vector Extensions instructions
  • cpu_flags_x86_avx2 - Adds support for Advanced Vector Extensions 2 instructions
  • cpu_flags_x86_fma4 - Use the Fused Multiply Add 4 instruction set
  • cpu_flags_x86_sse2 - Use the SSE2 instruction set
  • cpu_flags_x86_sse4_1 - Enable SSE4.1 instruction support
  • cuda - Enable cuda non-bonded kernels
  • debug - Enable extra debug codepaths, like asserts and extra output. If you want to get meaningful backtraces see https://wiki.gentoo.org/wiki/Project:Quality_Assurance/Backtraces
  • doc - Add extra documentation (API, Javadoc, etc). It is recommended to enable per package instead of globally
  • double-precision - More precise calculations at the expense of speed
  • fftw - Use FFTW library for computing Fourier transforms
  • gmxapi - Add support for gmxapi library
  • gsl - Use the GNU scientific library for calculations
  • hwloc - Enable HWLoc lib support
  • lapack - Add support for the virtual/lapack numerical library
  • lmfit - Use external sci-libs/lmfit
  • mkl - Use sci-libs/mkl for fft, blas, lapack routines
  • mpi - Add MPI (Message Passing Interface) layer to the apps that support it
  • offensive - Enable gromacs partly offensive quotes
  • opencl - Enable opencl non-bonded kernels
  • openmp - Build support for the OpenMP (support parallel computing), requires >=sys-devel/gcc-4.2 built with USE="openmp"
  • python_targets_python2_7 - Build with Python 2.7
  • single-precision - Single precision version of gromacs (default)
  • sse - Use the SSE instruction set
  • sse2 - Use the SSE2 instruction set
  • static - !!do not set this during bootstrap!! Causes binaries to be statically linked instead of dynamically
  • static-libs - Build static versions of dynamic libraries as well
  • test - Enable dependencies and/or preparations necessary to run tests (usually controlled by FEATURES=test but can be toggled independently)
  • threads - Add threads support for various packages. Usually pthreads
  • tng - Enable new trajectory format - tng
  • X - Add support for X11
  • xml - Add support for XML files
  • zsh-completion - Enable zsh completion support

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Thank you!