[gmx-users] Fatal error receive by running Hessian matrix

[David van der Spoel]

Collins Nganou wrote:
> Dear users.
> 
> greetings.
> 
> after minimization, when I change integrator = md by integrator = nm and 
> adding
> 
> nstvout = 500 and  gen_vel =  yes  I receive the following error:
> 
> ###################################################
> Back Off! I just backed up md.log to ./#md.log.15#
> Reading file 3ns.tpr, VERSION 3.3.1 (single precision)
> NOTE: This version of Gromacs has been compiled in single precision,
>       which MIGHT not be accurate enough for normal mode analysis.
>       Gromacs now uses sparse matrix storage, so the memory requirements
>       are fairly modest even if you recompile in double precision.
> 
> Non-cutoff electrostatics used, forcing full Hessian format.
> Allocating Hessian memory...
> 
> -------------------------------------------------------
> Program mdrun, VERSION 3.3.1
> Source code file: smalloc.c, line: 113
> 
> Fatal error:
> calloc for full_matrix (nelem=-707915632, elsize=4, file minimize.c, 
> line 1854)
> -------------------------------------------------------
use a 64 bit machine with a lot of memory for this one.

> 
> #####################################################
> 
> 
> 
> 
> Thanks for all response
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php


-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se