[gmx-users] Installing GROMACS 4.6.7 on Intel Cluster

[Agnivo Gosai]

Dear Users

I have tried installing both versions 4.6.5 and 4.6.7 in the Intel cluster
at my university. I have tried with both Intel compilers as well as GNU
compilers. During installation I have checked that Cmake is automatically
detecting Openmp and AVX 256.

Also , I keep -DGMX_BUILD_OWN_FFTW=ON. However , still at the last step of
make install I am getting the following error :-

terminate called after throwing an instance of 'std::bad_alloc'
what():  std::bad_alloc
make: *** [install] Aborted

I searched in the web but could not find such an error associated with
GROMACS installation.

Then I separately tried installing "mdrun" only from version 4.6.5 and I
could do that. I also checked that it operates as follows :- ./mdrun.

However I need to install the full package.

Kindly help with suggestions.


---------- Forwarded message ----------
From: suresh kannan <sureshcbt at gmail.com>
To: gmx-users at gromacs.org
Cc:
Date: Sun, 9 Nov 2014 22:46:29 +0900
Subject: Re: [gmx-users] Installing GROMACS 4.6.7 on Intel Cluster
>>>I am thinking of using "gcc" and "g++" now. Kindly provide further
suggestions.

http://hpc.ucla.edu/hoffman2/software/compilers

http://lmgtfy.com/?q=difference+between+gcc+and+g%2B%2B

http://lmgtfy.com/?q=gcc+compiler+installation+linux


<
https://mail.google.com/mail/u/0/?ui=2&ik=4d6c0a5051&view=att&th=149643f024d7d537&attid=0.1&disp=safe&realattid=f_i1wzdfrg0&zw
>

On Sun, Nov 9, 2014 at 9:42 AM, Agnivo Gosai <agnivogromacs14 at gmail.com>
wrote:

> Dear Users
>
> I figured out from the trailing mails as to how to use the "new installed
> version of CMAKE" for installing GROMACS
>
> I used  -DGMX_BUILD_OWN_FFTW=ON  -DCMAKE_INSTALL_PREFIX=.......
.. .
> By default I think "icc" and "icpc" compilers were chosen.
>
> This step progressed smoothly. So , next I issued the command : "make".
> This step also completed without any error messages.
>
> However "make install" did not finish as expected. The installation
process
> looked like a never ending process. Ultimately the following error message
> came up :
>
> terminate called after throwing an instance of 'std::bad_alloc'
>   what():  std::bad_alloc
> make: *** [install] Aborted
>
> I do not understand what to do next. I am thinking of using "gcc" and
"g++"
> now. Kindly provide further suggestions.
>
>
>
>
------------------------------------------------------------------------------------------------------------------------------------
>


Thanks & Regards
Agnivo Gosai
Grad Student, Iowa State University.