Dear gromacs user, I have some problems getting a simulation running on a tesla T10 with CUDA driver version 3.20 running. My .mdp file looks like:
; title = ttt cpp = /lib/cpp include = -I../top constraints = none ;define = -DPOSRES ; for possition restraints integrator = md-vv ; leap-frog integrator emtol = 100.0 ; max-force to converge emstep = 0.005 ; initial step size dt = 0.002 ; ps ! nsteps = 500000 ; total 2 ps nstcomm = 5000 ; frequency for center of mass motion removal nstxout = 500 ; frequency for writting the trajectory nstvout = 500 ; frequency for writting the velocity nstfout = 500 ; frequency to write forces to output trajectory nstlog = 5000 ; frequency to write the log file nstenergy = 5000 nstxtcout = 500 ; frequency to write energies to energy file nstlist = 5 ; Frequency to update the neighbor list ns_type = grid ; Make a grid in the box and only check atoms in neighboring grid cells when constructing a new neighbor rlist = 1.2 ; cut-off distance for the short-range neighbor list coulombtype = PME ; Fast Particle-Mesh Ewald electrostatics vdwtype = cut-off rcoulomb = 1.2 ; cut-off distance for the coulomb field rvdw = 1.2 ; cut-off distance for the vdw field fourierspacing = 0.12 ; The maximum grid spacing for the FFT grid pme_order = 4 ; Interpolation order for PME optimize_fft = yes pbc = xyz Tcoupl = andersen tc-grps = System tau_t = 0.1 ref_t = 300 energygrps = System Pcoupl = no tau_p = 1 compressibility = 4.1e-5 ref_p = 1.0 gen_vel = yes gen_temp = 300 gen_seed = 171113 I'm starting the simulation using the comand: mdrun-gpu -device "OpenMM:Platform=CUDA,DeviceID=0,Memtest=15,Force-device=yes" -deffnm GPU_test.tpr When I get the warning that OpenMM only works with the Andersen thermostat and so on, and stops with: Error getting CUDA device no CUDA-capable device detected. Every help is very welcome Sebastian -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
