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