From 640bb85eb763bde45e898c1ecdeabbd27214d4b3 Mon Sep 17 00:00:00 2001 From: Rossen Apostolov Date: Wed, 1 Sep 2010 09:31:25 +0200 Subject: [PATCH] Small update of the GPU related documentation. --- INSTALL-GPU | 10 +++++----- README-GPU | 6 +++--- src/kernel/mdrun.c | 10 +++++----- 3 files changed, 13 insertions(+), 13 deletions(-) diff --git a/INSTALL-GPU b/INSTALL-GPU index 08c5b248be..3b9326a0ea 100644 --- a/INSTALL-GPU +++ b/INSTALL-GPU @@ -10,7 +10,7 @@ http://www.gromacs.org/gpu 0. Prerequisites: - OpenMM (included in the binary release) - - NVIDIA CUDA libraries (version >=3.0); + - NVIDIA CUDA libraries (version >=3.1); - NVIDIA driver (for details on compatiblity consult http://www.nvidia.com/Download/index5.aspx); - NVIDIA CUDA-enabled GPU (for compatiblity list see @@ -21,7 +21,7 @@ http://www.gromacs.org/gpu OS and architecture. Copy the content of the package to your normal GROMACS installation directory (or to a custom location). Note that as the distributed Gromacs-GPU packages do not contain -the entire set of tools and utilities included in a full GROAMCS +the entire set of tools and utilities included in a full GROMACS installation. Therefore, it is recommended to have a ≥v4.5 standard Gromacs installation along the GPU accelerated one. e.g. on unix: @@ -36,8 +36,8 @@ export LD_LIBRARY_PATH=PATH_TO_GROMACS/openmm/lib:$LD_LIBRARY_PATH If there are other OpenMM versions installed, make sure that the supplied libraries have preference when running mdrun-gpu. -Also, make sure that the CUDA libraries installed match the version -of CUDA with which GROMACS-GPU is compiled. +Also, make sure that the installed CUDA libraries match the version +of CUDA with which GROMACS-GPU has been compiled. 3. Set the OPENMM_PLUGIN_DIR environment variable to contain the path @@ -58,7 +58,7 @@ necessary libraries are accessible. * INSTALLING FROM SOURCE DISTRIBUTION: GROMACS-GPU uses a cmake build-generator and makefiles on unix. -This means your normal installation actions are limited to: +All you have to do is run: cmake PATH_TO_SOURCE_DIRECTORY -DGMX_OPENMM=ON -DGMX_THREADS=OFF make mdrun diff --git a/README-GPU b/README-GPU index c449c3d47c..057f7218df 100644 --- a/README-GPU +++ b/README-GPU @@ -5,14 +5,14 @@ GROMACS-GPU provides GPU-accelerated MD simulations. The current release uses the OpenMM library. -This is a first beta release and therefore it is targeted at developers -and advanced users and is NOT intended for production use. +This release is targeted at developers and advanced users, +and care should be taken before production use. Installation instructions are available in the INSTALL-GPU file. More details on the GPU accelerated release are available on the GROMACS-GPU website: http://www.gromacs.org/gpu. -Also see the README file for general GROMACS information. +See also the README file for general GROMACS information. * * * * * diff --git a/src/kernel/mdrun.c b/src/kernel/mdrun.c index a610c5c88c..f55c8554b4 100644 --- a/src/kernel/mdrun.c +++ b/src/kernel/mdrun.c @@ -65,7 +65,7 @@ int main(int argc,char *argv[]) "by the OpenMM library (https://simtk.org/home/openmm).[PAR]", "*Warning*[BR]", "This release is targeted at developers and advanced users and", - "should not be considered ready for production. The following should be", + "care should be taken before production use. The following should be", "noted before using the program:[PAR]", " * The current release runs only on modern nVidia GPU hardware with CUDA support.", "Make sure that the necessary CUDA drivers and libraries for your operating system", @@ -96,14 +96,14 @@ int main(int argc,char *argv[]) "Realistic expectations about the achievable speed-up from test with GTX280:", "For small protein systems in implicit solvent using all-vs-all kernels the acceleration", "can be as high as 20 times, but in most other setups involving cutoffs and PME the", - "acceleration is usually only 4~6 times relative to a 3GHz CPU.[PAR]", + "acceleration is usually only ~4 times relative to a 3GHz CPU.[PAR]", "Supported features:[PAR]", " * Integrators: md/md-vv/md-vv-avek, sd/sd1 and bd.\n", - " * Long-range interactions (option coulombtype): Reaction-Field, Ewald, PME.\n", + " * Long-range interactions (option coulombtype): Reaction-Field, Ewald, PME, and cut-off (for Implicit Solvent only)\n", " * Temperature control: Supported only with the md/md-vv/md-vv-avek, sd/sd1 and bd integrators.\n", - " * Pressure control: Not supported.\n", + " * Pressure control: Supported.\n", " * Implicit solvent: Supported.\n", - "A detailed description can be found on the website:\n", + "A detailed description can be found on the GROMACS website:\n", "http://www.gromacs.org/gpu[PAR]", /* From the original mdrun documentaion */ "The mdrun program reads the run input file ([TT]-s[tt])", -- 2.22.0