[gmx-users] Invalid T coupling input: 1 groups, 2 ref_t values and 2 tau_t values

aiswarya pawar aiswarya.pawar at gmail.com
Tue Jan 17 17:52:41 CET 2012


Hi users,

Am trying to run the grimaces gpu version. I receive an error while doing
the nvt step . my nvt.mdp file goes like this=

; VARIOUS PREPROCESSING OPTIONS
title                    = NVT simulation (constant number, volume and
temperature)
cpp                      = /lib/cpp

; RUN CONTROL PARAMETERS
integrator               = md
dt                       = 0.002
nsteps                   = 1250

; 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 step to the
log
nstenergy                = 5                    ; Write energies at every
step
nstxtcout                = 0                    ; Do not write a compressed
trajectory
energygrps               = System               ; Write energy information
separately for these groups

; NEIGHBORSEARCHING PARAMETERS
nstlist                  = 5
ns-type                  = Grid
pbc                      = xyz
rlist                    = 0.9

; OPTIONS FOR ELECTROSTATICS AND VDW
coulombtype              = PME
rcoulomb                 = 0.9
epsilon_rf               = 54
vdw-type                 = Cut-off
rvdw                     = 1.4

; Temperature coupling
tcoupl                   = Berendsen
tc-grps                  = System
tau_t                    = 0.1      0.1
ref_t                    = 300      300

; Pressure coupling
pcoupl                   = no

; OPTIONS FOR BONDS
constraints              = hbonds


i get an error as "Invalid T coupling input: 1 groups, 2 ref_t values and 2
tau_t values"

please tell me whats wrong.

Thanks
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