[gmx-users] Re: Installation Gromacs 4.5.7 on rocluster cluster with centos 6.0

[Mark Abraham]

On Mon, Nov 4, 2013 at 12:01 PM, bharat gupta <bharat.85.monu at gmail.com>wrote:

> Hi,
>
> I am trying to install gromacs 4.5.7 on rocks cluster(6.0) and it works
> fine till .configure command, but I am getting error at the make command :-
>
> Error:
> ====================
> [root at cluster gromacs-4.5.7]# make
>

These is no need to run make as root - doing so guarantees you have almost
no knowledge of the final state of your entire machine.


> /bin/sh ./config.status --recheck
> running CONFIG_SHELL=/bin/sh /bin/sh ./configure  --enable-mpi
> LDFLAGS=-L/opt/rocks/lib CPPFLAGS=-I/opt/rocks/include  --no-create
> --no-recursion
> checking build system type... x86_64-unknown-linux-gnu
> checking host system type... x86_64-unknown-linux-gnu
> ./configure: line 2050: syntax error near unexpected token `tar-ustar'
> ./configure: line 2050: `AM_INIT_AUTOMAKE(tar-ustar)'
> make: *** [config.status] Error 2
>

Looks like the system has an archaic autotools setup. Probably you can
comment out the line with tar-ustar from the original configure script, or
remove tar-ustar. Or use the CMake build.


>
>
> I have another query regarding the gromacs that comes with the Rocks
> cluster distribution. The mdrun of that gromacs has been complied without
> mpi option. How can I recomplie with mpi option. As I need the .configure
> file which is not there in the installed gromacs folder of the rocks
> cluster ...
>

The 4.5-era GROMACS installation instructions are up on the website.
Whatever's distributed with Rocks is more-or-less irrelevant.

Mark


>
>
> Thanks in advance for help
>
>
>
>
> Regards
> ------------
> Bharat
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