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







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