[gmx-users] problem with writing energies

[Per Larsson]

Hello!

Are you out of disk-space?

Cheers
/Per

2 aug 2007 kl. 08.49 skrev aneesh chandran:

> Hello Users
>
> I am using gromacs 3.3 with g43a1 force field.
>
> I am running a MD without  any position restraints.
> After around 770 ps system stoped running with  an error "could not  
> write energies".
> what could be the problem?
> waiting for an early reply
>
> Thanks in advance
>
> with regards
> Aneesh
>
> following is the part of log file
> Energies (kJ/mol)
>         G96Bond       G96Angle    Proper Dih.  Improper  
> Dih.          LJ-14
>     2.12163e+03    3.41254e+03    1.42482e+03    1.04269e+03     
> 4.50126e+02
>      Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.       
> Potential
>     2.43870e+04    1.06622e+05   -7.33872e+05   -9.53957e+04    
> -6.89807e+05
>     Kinetic En.   Total Energy    Temperature Pressure (bar)
>     1.26392e+05   -5.63415e+05    3.00768e+02    1.69426e+02
>
>            Step           Time         Lambda
>          386000      772.00006        0.00000
>
>    Rel. Constraint Deviation:  Max    between atoms     RMS
>        Before LINCS         0.048496   2033   2034   0.013339
>         After LINCS         0.000026    269    271   0.000003
> Energies (kJ/mol)
>         G96Bond       G96Angle    Proper Dih.  Improper  
> Dih.          LJ-14
>     2.21432e+03    3.34757e+03    1.50922e+03    9.45264e+02     
> 4.92081e+02
>      Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.       
> Potential
>     2.46610e+04    1.04777e+05   -7.32472e+05   -9.54459e+04    
> -6.89972e+05
>     Kinetic En.   Total Energy    Temperature Pressure (bar)
>     1.26415e+05   -5.63557e+05    3.00823e+02   -3.26087e+01
>
>            Step           Time         Lambda
>          386100      772.20001        0.00000
>
>    Rel. Constraint Deviation:  Max    between atoms     RMS
>        Before LINCS         0.060718    968    969   0.014659
>         After LINCS         0.000015    602    605   0.000002
>
> -------------------------------------------------------
> Program mdrun, VERSION 3.3
> Source code file: enxio.c, line: 343
>
> Fatal error:
> could not write energies
> -------------------------------------------------------
> following is my input file
>
>  integrator            = md
>    dt                    = 0.002
>    nsteps                = 125000
>    nstxout               = 100
>     nstvout               = 100
>    nstlog                = 100
>     nstenergy             = 100
>     nstxtcout             = 0
>     energygrps            = protein sol MG2+
>    nstlist               = 10
>     ns_type               = grid
>    rlist                 = 1.0
>     coulombtype           = PME
>    rcoulomb              = 1.0
>     vdwtype               = cut-off
>    rvdw                  = 1.0
>     pbc                   = xyz
>     tcoupl                = berendsen
>    tc-grps               = protein sol MG2+
>    tau_t                 = 0.1 0.1 MG2+
>    ref_t                 = 300 300 300
>    Pcoupl                = berendsen
>    Pcoupltype            = isotropic
>    tau_p                 = 1.0
>    compressibility       = 4.5e-5
>    ref_p                 = 1.0
>     gen_vel               = yes
>    gen_temp              = 300
>    gen_seed              = 173529
>    constraints           = hbonds
>
>
>
>
>
>
>
> Unlimited freedom, unlimited storage. Get it now
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