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CMAKE INSTALL MPI HOW TO
CMAKE INSTALL MPI FULL
CMAKE INSTALL MPI SOFTWARE

Note that this may mean installing packages with "-devel" suffixes if using your distro package manager.ĭetails for building the FFTW prerequisite

CMAKE INSTALL MPI SOFTWARE

You may want X and Motif/Lesstif libraries and headers for building the optional built-in visualization software ngmx.

FFTPACK is really slow, and if there's any possibility you will want to use the PME algorithm, you are strongly advised to use a better FFT library. We currently recommend that you use the free FFTW3 library (see ), since it is the most tested, and very fast. Recent GROMACS versions support FFTW-2.1.x, FFTW-3.x, ACML, Intel Math Kernel (MKL) library version 6.0 and later, and we also have a version of FFTPACK built into GROMACS.

CMAKE INSTALL MPI FULL

Often a distro will provide only a double-precision version, and to get the full benefit of GROMACS performance you will need to install a single-precision version.

Its precision (double vs single) needs to match the precision with which you intend to compile GROMACS.

You need an FFT library to perform Fourier transforms.

Some older versions of MPICH and MVAPICH are unsuitable. As of GROMACS 4.5, threading is supported, so for e.g multi-core workstations, MPI is no longer required.

CMAKE INSTALL MPI HOW TO

See below for information about how to make use of MPI. If you are running on a supercomputer you probably already have an optimized MPI version installed - consult your documentation or ask your system administrator. If you want to run in parallel across a network, you need MPI.The CUDA toolkit can be downloaded from the NVIDIA website. To enable the native GPU acceleration in GROMACS, CUDA v3.2 or higher is required.Where assembly loops are in use, GROMACS performance is largely independent of the compiler used, so don't worry too much about it. The gcc 4.1.x series of compilers shipped with some Linux workstation distributions are broken for GROMACS - do not attempt to compile GROMACS with them. gcc version 4.5 is recommended, but for some very recent processors, gcc 4.6 can give better performance. However prior to version 4.5, we also provide the innermost loops for some platforms in Fortran to improve performance, so we strongly recommend you to use a Fortran compiler on those platforms if you can - it makes a huge difference! For modern Intel and AMD processors we provide faster loops written in assembler, so for those you should skip Fortran. GROMACS can be compiled entirely in C, which means you should be able to get it running on essentially any UNIX-style computer in the world. An ANSI C compiler, and (very rarely) a Fortran compiler.GROMACS relies on very few external dependencies, namely: