[gmx-users] problem with writing energies

[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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