<div>Hi,</div><div><br></div><div>I am running a very short md run for 100 steps and I get the Infinite giga flopses error. I stored info at every step to check if the simulation is running. And the log file has all the variables for each time-step with reasonable values. I don't understand the meaning of the message at the end of the log file. </div>
<div><br></div><div><div>nodetime = 0! Infinite Giga flopses!</div><div>Finished mdrun on node 0 Tue Jun 8 10:16:31 2010</div></div><div><br></div><div>This is not the first time I have encountered this problem with short md runs.</div>
<div><br></div><div>Parameter file</div><div><br></div><div>; VARIOUS PREPROCESSING OPTIONS </div><div>title =NPT simulation for a 2D WCA system</div><div>cpp =/lib/cpp</div><div><br>
</div><div>; RUN CONTROL PARAMETERS</div><div>integrator = md</div><div>dt = 0.0001</div><div>nsteps = 100</div><div><br></div><div>; OUTPUT CONTROL OPTIONS</div><div>
nstxout = 0 ; No output, except for last frame (coordinates)</div><div>nstvout = 0 ; No output, except for last frame (velocities)</div><div>nstfout = 0 ; No output, except for last frame (forces)</div>
<div>nstlog = 1 ; Write every nth step to the log</div><div>nstenergy = 0 ; Write energies at every n step</div><div>nstxtcout = 0 ; Do not write a compressed tr</div>
<div><br></div><div>; NEIGHBORSEARCHING PARAMETERS</div><div>nstlist = 10</div><div>ns-type = Grid</div><div>pbc = xyz</div><div>rlist = 0.9</div><div>
<br></div><div>; OPTIONS FOR ELECTROSTATICS AND VDW</div><div>coulombtype = Cut-off</div><div>rcoulomb = 1.1225</div><div>vdw-type = Cut-off</div><div>rvdw = 1.1225</div>
<div><br></div><div>; Temperature coupling</div><div>tcoupl = v-rescale</div><div>tc-grps = AR</div><div>tau_t = 0.1</div><div>ref_t = 0.1</div><div>
ld_seed =-1</div><div><br></div><div>; Pressure coupling</div><div>pcoupl = Berendsen</div><div>pcoupltype = semiisotropic</div><div>tau-p = 0.1 0.1</div>
<div>compressibility = 1e-5 0 ;Dont know</div><div>ref-p = 58 0</div><div><br></div><div><br></div><div>;Generate velocities for startup run</div><div>gen_vel =yes</div><div>
gen_temp =1</div><div>gen_seed =-1</div><div><br></div><div><div>;Non equilibrium MD steps</div><div>freezegrps =AR</div><div>freezedim =N N Y</div></div><div><br>
</div><div>Error: At the end of log file</div><div><br></div><div>nodetime = 0! Infinite Giga flopses!</div><div>Finished mdrun on node 0 Tue Jun 8 10:16:31 2010</div><div><br></div><div><br></div><div>Regards</div><div>
Pooja</div><div><br></div>-- <br>Quaerendo Invenietis-Seek and you shall discover.<br>