[gmx-users] gromacs on GPU
mark.j.abraham at gmail.com
Fri Jun 21 11:59:34 CEST 2013
On Fri, Jun 21, 2013 at 8:33 AM, <sunyeping at aliyun.com> wrote:
> 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 "nonbond potiential is not supported....".
Please copy and paste actual error messages, not what you think was
important about it.
-testverlet is not an all-purpose magic bullet, and there are
algorithm combinations that are implemented differently in the group
and verlet schemes. See manual 7.3.10-11
> 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-SwitchTcoupl = 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 = 10000nstenergy = 5000energygrps = chA chClincs-iter = 2DispCorr = EnerPresoptimize_fft = yes
> Yeping Sun
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