转发：[gmx-users] gromacs on GPU

[sunyeping at aliyun.com]

Dear gromcas users,
 
 Can anyone tell me how to make a mdp file for gromacs mdrun on NVIDIA GPU card, the following is a mdp file which runs well on cpu, but when I add the option "-testverlet" to mdrun in order to run it on GPU, it returns error "Fatal error:User non-bonded potentials are not (yet) supported with the Verlet schemeFor more information and tips for troubleshooting". Could you check the mdp file for me to see how to modefy it to make it suitable to GPU? Thanks in advance! 
integrator = mdnsteps = 50000000dt = 0.002constraints = all-bondsnstcomm = 100ns_type = gridrlist = 1.2rcoulomb = 1.0 rcoulomb-switch = 0.9 rvdw =1.0vdwtype = shiftrvdw-switch = 0.9coulombtype = PME-Switch;Tcoupl = v-rescaletau_t = 0.1 0.1tc-grps = protein non-proteinref_t = 300 300Pcoupl = parrinello-rahmanPcoupltype = isotropictau_p = 0.5compressibility = 4.5e-5ref_p = 1.0gen_vel = nogen_temp = 310gen_seed = -1nstxout = 500nstenergy = 100energygrps = chA chClincs-iter = 2DispCorr = EnerPresoptimize_fft = yes
 Yeping Sun