[gmx-users] mdrun halting

[Justin A. Lemkul]

varsha gautham wrote:
> Dear all,
> 
> The production run of DPPC bilayer with 128 lipids and 3655 water and
> some solvent molecules is halting without completion.As justin
> suggested ,i changed the columb type from cut-off to PME.It keeps on
> running for hours together.The system is well equilibriated and i
> found no issues or warnings with starting structure.But still i dont
> know why the production run is not getting completed.I hereby attached
> mdp file.Please suggest me which parameter do i need to correct,
> 

Is there some output to the log that contains an error message?  If so, please 
post it.

-Justin

> --------------------------------------
> title           = cla
> cpp             = cpp; the c pre-processor
> constraints     = all-bonds
> integrator      = md
> dt              = 0.002 ; ps !
> nsteps          = 2500 ; total 50 ps.
> nstcomm         = 1
> nstxout         = 2500 ; collect data every 1 ps
> nstvout         = 0
> nstfout         = 0
> nstlist         = 10
> ns_type         = grid
> rlist           = 1.4
> coulombtype     = PME
> rcoulomb        = 1.4
> rvdw            = 1.4
> fourierspacing  = 0.12
> fourier_nx      = 0
> fourier_ny      = 0
> fourier_nz      = 0
> pme_order       = 4
> ewald_rtol      = 1e-5
> optimize_fft    = yes
> ; Berendsen temperature coupling is on in two groups
> Tcoupl          = berendsen
> tau_t           = 0.1 0.1
> tc-grps         = DPPC SOL
> ref_t           = 300 300
> ; Pressure coupling is on
> Pcoupl          = berendsen
> pcoupltype      = isotropic
> tau_p           = 0.5
> compressibility = 4.5e-5
> ref_p           = 1.0
> ; Generate velocites is on at 300 K.
> gen_vel         = yes
> gen_temp        = 300.0
> gen_seed        = 173529
> 
> thanks in advance.
> 
> -varsha
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-- 
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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