[gmx-users] Re: free energy calculation , grompp crash
Justin A. Lemkul
jalemkul at vt.edu
Tue Feb 8 00:58:12 CET 2011
Da-Wei Li wrote:
> hi, all
>
> I get another strange error. Once I turn on free energy calculation.
> mdrun will complain this:
>
> Initial maximum inter charge-group distances:
> two-body bonded interactions: 4.509 nm, LJC Pairs NB, atoms 1013 1231
> multi-body bonded interactions: 0.428 nm, Proper Dih., atoms 5 13
> Minimum cell size due to bonded interactions: 4.960 nm
>
It looks like your topology has some serious problems. Bonded interactions
should not occur at 4-nm distance, unless you're using some special distance
restraints, in which case you probably can't make DD work very efficiently;
mdrun -pd might be an option in that case. If you're running a basic protein
simulation without special restraints, etc then something is wrong in the topology.
>
> so that domain decomposition will not work. What is a LJC pair? I did
Some sort of 1-4 interaction, it looks like, but I didn't spend much time in the
code to be absolutely sure.
-Justin
> not see any problem with my system. Everything is fine if free_energy = no.
>
> thanks.
>
> dawei
>
>
>
> On Mon, Feb 7, 2011 at 1:38 PM, Da-Wei Li <lidawei at gmail.com
> <mailto:lidawei at gmail.com>> wrote:
>
> hello
>
> My goal is to study the solvation free energy of a fixed protein and
> compare it with implicit model. The pr1. mdp is just a test case.
> Grompp always need more than 10 minutes to finish for my 76 residues
> protein when free_energy = yes, no matter there is PR or not,
> whether I switch off only vdm or switch both ele and vdm.
>
> The memory usage is <1% on a system with 16GB memory so that memory
> limitation can be ruled out.
>
> best,
>
> dawei
>
>
>
> On Mon, Feb 7, 2011 at 1:31 PM, TJ Mustard <mustardt at onid.orst.edu
> <mailto:mustardt at onid.orst.edu>> wrote:
>
> Da-Wei,
>
>
> Do you need FEP information on the PR step? Are you going to do
> a MD(sd) with FEP on after the PR?
>
>
>
> And are you doing hydration of a protein?
>
>
>
> Thank you,
>
> TJ Mustard
>
> On February 7, 2011 at 10:23 AM "Justin A. Lemkul"
> <jalemkul at vt.edu <mailto:jalemkul at vt.edu>> wrote:
>
> >
> >
> > Da-Wei Li wrote:
> > > hello
> > >
> > > Here they are the command line and mdp file. I use Gromacs
> 4.5.3. This
> > > is a test case only and the protein is 1UBQ. Grompp wills
> top for about
> > > 10 minutes then go through.
> > >
> >
> > The efficiency of this kind of process will depend on the
> amount of available
> > memory on the system. You're asking grompp to decouple a
> huge amount of degrees
> > of freedom, which will require a lot of memory to do. It
> sounds like it's
> > working, in any case, so there's no real problem.
> >
> > Whether or not simultaneously decoupling the LJ and Coulombic
> interactions of a
> > whole protein will generate a stable trajectory or sensible
> result is another
> > matter.
> >
> > -Justin
> >
> > > ***********output of grompp*****************
> > >
> > > Back Off! I just backed up mdout.mdp to ./#mdout.mdp.6#
> > > Generated 2278 of the 2278 non-bonded parameter combinations
> > > Generating 1-4 interactions: fudge = 0.5
> > > Generated 2278 of the 2278 1-4 parameter combinations
> > > Excluding 3 bonded neighbours molecule type 'Protein'
> > > turning H bonds into constraints...
> > > Excluding 2 bonded neighbours molecule type 'SOL'
> > > turning H bonds into constraints...
> > > Coupling 1 copies of molecule type 'Protein'
> > > Setting gen_seed to 8552
> > > Velocities were taken from a Maxwell distribution at 300 K
> > > ********************************
> > >
> > > Command line and mdp file:
> > >
> > > ******************************
> > > grompp -f pr1.mdp -c after_em.gro -t em.trr -p topol.top -o pr1
> > > ******************************
> > > define = -DPOSRES ; position restrain the protein
> > > ; Run parameters
> > > integrator = sd ; leap-frog integrator
> > > nsteps = 5000 ; 2 * 50000 = 100 ps
> > > dt = 0.002 ; 2 fs
> > > ; Output control
> > > nstxout = 1000 ; save coordinates every 2 ps
> > > nstvout = 5000 ; save velocities every 100ps
> > > nstenergy = 1000 ; save energies every 2 ps
> > > nstlog = 1000 ; update log file every 2 ps
> > > ; Bond parameters
> > > continuation = no ; first dynamics run
> > > constraint_algorithm = lincs ; holonomic constraints
> > > constraints = hbonds ; H bonds constrained
> > > lincs_iter = 1 ; accuracy of LINCS
> > > lincs_order = 4 ; also related to accuracy
> > > ; Neighborsearching
> > > ns_type = grid ; search neighboring grid cels
> > > nstlist = 10 ; 20 fs
> > > rlist = 0.8 ; short-range neighborlist cutoff (in nm)
> > > rcoulomb = 0.8 ; short-range electrostatic cutoff (in nm)
> > > rvdw = 1.0 ; short-range van der Waals cutoff (in nm)
> > > ; Electrostatics
> > > coulombtype = PME ; Particle Mesh Ewald for long-range
> electrostatics
> > > pme_order = 4 ; cubic interpolation
> > > fourierspacing = 0.12 ; grid spacing for FFT
> > > ; Temperature coupling is on
> > > tcoupl = V-rescale ; modified Berendsen thermostat
> > > tc-grps = Protein Non-Protein ; two coupling groups - more
> accurate
> > > tau_t = 0.1 0.1 ; time constant, in ps
> > > ref_t = 300 300 ; reference temperature, one for each
> group, in K
> > > ; Pressure coupling is off
> > > pcoupl = no ; no pressure coupling in NVT
> > > ; Periodic boundary conditions
> > > pbc = xyz ; 3-D PBC
> > > ; Dispersion correction
> > > DispCorr = EnerPres ; account for cut-off vdW scheme
> > > ; Velocity generation
> > > gen_vel = yes ; assign velocities from Maxwell distribution
> > > gen_temp = 300 ; temperature for Maxwell distribution
> > > gen_seed = -1 ; generate a random seed
> > > ;free energy stuff
> > > free_energy = yes
> > > init_lambda = 0.0
> > > delta_lambda = 0
> > > sc_alpha =0.5
> > > sc-power =1.0
> > > sc-sigma = 0.3
> > > couple-moltype = Protein
> > > couple-lambda0 = vdw-q
> > > couple-lambda1 = none
> > > *******************************
> > >
> > > thanks.
> > >
> > > dawei
> > >
> > >
> > >
> > >
> > > On Mon, Feb 7, 2011 at 1:05 PM, TJ Mustard
> <mustardt at onid.orst.edu <mailto:mustardt at onid.orst.edu>
> > > <mailto:mustardt at onid.orst.edu
> <mailto:mustardt at onid.orst.edu>>> wrote:
> > >
> > > Dawei,
> > >
> > >
> > >
> > > I have no problems with proteins in the thousands of
> atoms. Can you
> > > post your command line and mdp files?
> > >
> > >
> > >
> > > Thank you,
> > >
> > > TJ Mustard
> > >
> > >
> > > On February 7, 2011 at 9:31 AM Da-Wei Li
> <lidawei at gmail.com <mailto:lidawei at gmail.com>
> > > <mailto:lidawei at gmail.com <mailto:lidawei at gmail.com>>>
> wrote:
> > >
> > >> Well. It actually isn't dead but becomes very slow
> for large
> > >> proteins. dawei
> > >>
> > >> On Mon, Feb 7, 2011 at 11:44 AM, Da-Wei Li
> <lidawei at gmail.com <mailto:lidawei at gmail.com>
> > >> <mailto:lidawei at gmail.com <mailto:lidawei at gmail.com>>>
> wrote:
> > >>
> > >> hi,
> > >> I did more test and found that it depended on size
> of the
> > >> protein. Grompp will die when number of atoms of
> the protein
> > >> is larger than about 200. Is it possible the
> source code limit
> > >> the size of the protein that can be decoupled?
> > >> thanks.
> > >> dawei
> > >>
> > >>
> > >> On Mon, Feb 7, 2011 at 10:34 AM, Da-Wei Li
> <lidawei at gmail.com <mailto:lidawei at gmail.com>
> > >> <mailto:lidawei at gmail.com
> <mailto:lidawei at gmail.com>>> wrote:
> > >>
> > >> Dear users
> > >> I tried free energy calculation but grompp
> couldn't go
> > >> through. It stops after
> > >> *******************
> > >> Generated 2278 of the 2278 non-bonded
> parameter combinations
> > >> Generating 1-4 interactions: fudge = 0.5
> > >> Generated 2278 of the 2278 1-4 parameter
> combinations
> > >> Excluding 3 bonded neighbours molecule type
> 'Protein'
> > >> turning H bonds into constraints...
> > >> Excluding 2 bonded neighbours molecule type 'SOL'
> > >> turning H bonds into constraints...
> > >> Excluding 1 bonded neighbours molecule type 'CL'
> > >> turning H bonds into constraints...
> > >> Coupling 1 copies of molecule type 'Protein'
> > >> *******************
> > >> The CPU usage is 100%.
> > >> I just add following into the mdp file:
> > >> ***************
> > >> free_energy = yes
> > >> init_lambda = 0.0
> > >> delta_lambda = 0
> > >> sc_alpha =0.5
> > >> sc-power =1.0
> > >> sc-sigma = 0.3
> > >> couple-moltype = Protein
> > >> couple-lambda0 = vdw-q
> > >> couple-lambda1 = none
> > >> ***************
> > >> Does anyone have some idea about this
> problem? thanks.
> > >> Another question is whether I can switch off "two
> > >> molecules" (such as protein+ligand) in free energy
> > >> calculation? I searched this list and got that
> 4.0.7 did
> > >> support this. how about 4.5.4?
> > >> dawei
> > >>
> > >>
> > >
> > >
> > > TJ Mustard
> > > Email: mustardt at onid.orst.edu
> <mailto:mustardt at onid.orst.edu> <mailto:mustardt at onid.orst.edu
> <mailto:mustardt at onid.orst.edu>>
> > >
> > >
> > > --
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> >
> > --
> > ========================================
> >
> > Justin A. Lemkul
> > Ph.D. Candidate
> > ICTAS Doctoral Scholar
> > MILES-IGERT Trainee
> > Department of Biochemistry
> > Virginia Tech
> > Blacksburg, VA
> > jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
> > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> >
> > ========================================
> > --
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>
>
>
> TJ Mustard
> Email: mustardt at onid.orst.edu <mailto:mustardt at onid.orst.edu>
>
>
> --
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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