[gmx-users] normal modes analysis

[Nguyen Hoang Phuong]

>
> Hi
>
> I tried performed calculation of  normal modes analysis:
>
> g_nmeig -f nm.mtx -s xxx.gro -o -v
>
> but the program complains that:
>
> Reading frame       0 time    0.000   Dimensionality of matrix: 15360
> Fatal error: calloc for hess (nelem=235929600, elsize=4, file g_nmeig.c,
> line113): Cannot allocate memory
>
> Why?

because you don't have enough memory. The Hessian matrix is too large.

>
> Thanks
>
> _____________________________________________________________________
> ---------------------------------------------------------------------
>                     Osmair Vital de Oliveira
>                            Mestrando
>
> Laboratorio de Quimica Teorica |  Laboratory of Theoretical Chemistry
> Departamento de Quimica        |  Departament of Chemistry
>                   Universidade Federal de Sao Carlos
>                       Sao Carlos - SP - Brazil
>                     e-mail: osmair at qt.dq.ufscar.br
> _____________________________________________________________________
> ---------------------------------------------------------------------
>                     homepage: www.lqt.dq.ufscar.br
>
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
>