Small update of the GPU related documentation.

diff --git a/INSTALL-GPU b/INSTALL-GPU
index 08c5b248be2dd68e30395a487849430287dd9c00..3b9326a0ea9692b8efa912f5249d6648babdaeec 100644 (file)
--- a/INSTALL-GPU
+++ b/INSTALL-GPU
@@ -10,7 +10,7 @@ http://www.gromacs.org/gpu
 
 0. Prerequisites: 
     - OpenMM (included in the binary release)
 
 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 
     - 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 
 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: 
 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. 
 
 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 
 
 
 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. 
 * 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
 
 cmake PATH_TO_SOURCE_DIRECTORY -DGMX_OPENMM=ON -DGMX_THREADS=OFF 
 make mdrun

diff --git a/README-GPU b/README-GPU
index c449c3d47c5d6d1144d5508c6efcb85ee415b5a6..057f7218dfdb152eb5405b6b13e427a36b8b0b20 100644 (file)
--- a/README-GPU
+++ b/README-GPU
@@ -5,14 +5,14 @@
 GROMACS-GPU provides GPU-accelerated MD simulations.
 The current release uses the OpenMM library. 
 
 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.
 
 
 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 a610c5c88ce961e203416b497a3f55a2ff0fd972..f55c8554b4df4b9b3a98e8d7b303110b9943d317 100644 (file)
--- 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",
        "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",
        "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",
        "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",
        "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",
        " * 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",
        " * 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])",
        "http://www.gromacs.org/gpu[PAR]",
 /* From the original mdrun documentaion */
     "The mdrun program reads the run input file ([TT]-s[tt])",