On Fri, Jun 21, 2013 at 8:33 AM, <sunyep...@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 Mark > 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 > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
