[gmx-users] 100 step md run: Infinite giga flopses error

[Sai Pooja]

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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