Hi users,<div><br></div><div>Am trying to run the grimaces gpu version. I receive an error while doing the nvt step . my nvt.mdp file goes like this=</div><div><br></div><div><div>; VARIOUS PREPROCESSING OPTIONS</div><div>
title = NVT simulation (constant number, volume and temperature)</div><div>cpp = /lib/cpp</div><div><br></div><div>; RUN CONTROL PARAMETERS</div><div>integrator = md</div>
<div>dt = 0.002</div><div>nsteps = 1250</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 step to the log </div>
<div>nstenergy = 5 ; Write energies at every step</div><div>nstxtcout = 0 ; Do not write a compressed trajectory</div><div>energygrps = System ; Write energy information separately for these groups</div>
<div><br></div><div>; NEIGHBORSEARCHING PARAMETERS</div><div>nstlist = 5</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 = PME</div><div>rcoulomb = 0.9</div><div>epsilon_rf = 54</div><div>vdw-type = Cut-off</div>
<div>rvdw = 1.4</div><div><br></div><div>; Temperature coupling </div><div>tcoupl = Berendsen</div><div>tc-grps = System</div><div>tau_t = 0.1 0.1</div>
<div>ref_t = 300 300</div><div><br></div><div>; Pressure coupling </div><div>pcoupl = no</div><div><br></div><div>; OPTIONS FOR BONDS </div><div>constraints = hbonds</div>
</div><div><br></div><div><br></div><div>i get an error as "Invalid T coupling input: 1 groups, 2 ref_t values and 2 tau_t values"</div><div><br></div><div>please tell me whats wrong.</div><div><br></div><div>Thanks</div>