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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