[gmx-users] Problem with Gromacs installation with GPU.

2012-08-21 Thread jesmin jahan
Dear All, I have installed gromacs 4.5.3 on a cluster. I downloaded the gromacs-4.5-GPU-beta2-X86_64 binaries and followed the following instructions: * INSTALLING FROM BINARY DISTRIBUTION: 0. Prerequisites: - OpenMM (included in the binary release) - NVIDIA CUDA libraries (version

Re: [gmx-users] Problem with Gromacs installation with GPU.

2012-08-21 Thread Szilárd Páll
Dear Jesmin, On Tue, Aug 21, 2012 at 7:21 PM, jesmin jahan shraba...@gmail.com wrote: Dear All, I have installed gromacs 4.5.3 on a cluster. I downloaded the gromacs-4.5-GPU-beta2-X86_64 binaries and followed the following instructions: Those binaries are extremely outdated. Please compile

Re: [gmx-users] Problem with Gromacs installation with GPU.

2012-08-21 Thread jesmin jahan
Dear Szilárd I have downloaded Gromacs 4.6 from git. But I saw that implicit solvent feature is still not supported. Features currently not supported by the new GPU and SSE kernels: Implicit solvent (but this will still be supported on the GPU through OpenMM) But I need the implicit solvent

[gmx-users] Problem in GROMACS installation

2012-05-06 Thread amit banerjee
Dear Gromacs Users,    I am trying to install gromacs 4.5.5 version in a CENTOS 5.4 machine with FFTW 3.3.1. To do so, I have downloaded both the tar.gz files in root and tried to install them as per the standard installation protocol. Unfortunately i am receiving the

Re: [gmx-users] Problem in GROMACS installation

2012-05-06 Thread Mark Abraham
On 6/05/2012 9:08 PM, amit banerjee wrote: Dear Gromacs Users, I am trying to install gromacs 4.5.5 version in a CENTOS 5.4 machine with FFTW 3.3.1. To do so, I have downloaded both the tar.gz files in root and tried to install them as per the standard

[gmx-users] Problem with Gromacs Installation

2011-02-10 Thread majid hasan
Dear All, I installed gromacs-4.5.3 using cygwin on windows 7, following the instructions on http://www.gromacs.org/Downloads/Installation_Instructions/Cygwin_HOWTO. However, after installation, when I tried to run gromacs, I couldn't find the share folder in D:/cygwin/usr/local/gromacs. This

[gmx-users] problem in gromacs installation

2009-02-22 Thread nitu sharma
Hi All , I have installed gromacs 4.0.3 successfully but again when I put the command make tests it gives output like this , (if test -d gmxtest; then cd gmxtest; ./gmxtest.pl all; cd ..; \ else echo No gmxtest directory found. Please download and unpack it here.;\

[gmx-users] problem in gromacs installation

2009-02-20 Thread nitu sharma
Dear All, I have successfully insstalled gromacs on my 32 bit i686 linux system but when I give the mdrun command for running gromacs on my system the output is like this mdrun: error while loading shared libraries: /usr/local/gromacs/lib/libmd.so.5: cannot restore segment

Re: [gmx-users] problem in gromacs installation

2009-02-20 Thread Mark Abraham
nitu sharma wrote: Dear All, I have successfully insstalled gromacs on my 32 bit i686 linux system but when I give the mdrun command for running gromacs on my system the output is like this mdrun: error while loading shared libraries:

Re: [gmx-users] problem in gromacs installation

2009-02-20 Thread Manik Mayur
On Fri, Feb 20, 2009 at 2:45 PM, nitu sharma sharmanit...@gmail.com wrote: Dear All, I have successfully insstalled gromacs on my 32 bit i686 linux system but when I give the mdrun command for running gromacs on my system the output is like this mdrun: error while

[gmx-users] problem in gromacs installation

2009-02-19 Thread nitu sharma
Hello All I have successfully installed gromacs by using source code gromacs-4.0.3 but when I run the GMXRC command the output is /usr/local/gromacs/bin/GMXRC: line 35: return: can only `return' from a function or sourced script /usr/local/gromacs/bin/GMXRC: line 44: CSH::

Re: [gmx-users] problem in gromacs installation

2009-02-19 Thread XAvier Periole
GMXRC is not to be ran but to sourced: source /path/GMXRC On Feb 19, 2009, at 12:35 PM, nitu sharma wrote: Hello All I have successfully installed gromacs by using source code gromacs-4.0.3 but when I run the GMXRC command the output is

Re: [gmx-users] problem in gromacs installation

2009-02-19 Thread Manik Mayur
On Thu, Feb 19, 2009 at 10:45 AM, nitu sharma sharmanit...@gmail.comwrote: *Dear All, I have compiled fft-3.2.1 in a specific user directory; then configured, compiled gromacs-4.0.3 from source code according to directions and installed it in the specific directory, all without any errors,

[gmx-users] problem in gromacs installation

2009-02-18 Thread nitu sharma
*Dear All, I have compiled fft-3.2.1 in a specific user directory; then configured, compiled gromacs-4.0.3 from source code according to directions and installed it in the specific directory, all without any errors, but at the end make tests command fails, the output is: (if test -d gmxtest;

Re: [gmx-users] problem in gromacs installation

2009-02-18 Thread Mark Abraham
nitu sharma wrote: *Dear All, I have compiled fft-3.2.1 in a specific user directory; then configured, compiled gromacs-4.0.3 from source code according to directions and installed it in the specific directory, all without any errors, but at the end make tests command fails, the output is: