You should use the latest GROMACS version also for the GPU. Thus compile the 4.5.1 for the GPU and run this.
On Fri, Oct 15, 2010 at 4:16 PM, Renato Freitas <renato...@gmail.com> wrote: > Hi there, > I have installed the gromacs-4.5.1 and it was running without > problems. Also I installed the GPU version of GROMACS > (gromacs-4.5-GPU-beta2). I have a GTX 480, and the CUDA libraries and > NVIDIA driver are installed. Then I tried to run the test provided by > Alan with the mdrun-gpu and I got an error. > > ##### To test mdrun-gpu > > cat << EOF >| em.mdp > define = -DFLEXIBLE > integrator = cg ; steep > nsteps = 200 > constraints = none > emtol = 1000.0 > nstcgsteep = 10 ; do a steep every 10 steps of cg > emstep = 0.01 ; used with steep > nstcomm = 1 > coulombtype = PME > ns_type = grid > rlist = 1.0 > rcoulomb = 1.0 > rvdw = 1.4 > Tcoupl = no > Pcoupl = no > gen_vel = no > nstxout = 0 ; write coords every # step > optimize_fft = yes > EOF > > cat << EOF >| md.mdp > integrator = md-vv > nsteps = 1000 > dt = 0.002 > constraints = all-bonds > constraint-algorithm = shake > nstcomm = 1 > nstcalcenergy = 1 > ns_type = grid > rlist = 1.3 > rcoulomb = 1.3 > rvdw = 1.3 > vdwtype = cut-off > coulombtype = PME > Tcoupl = Andersen > nsttcouple = 1 > tau_t = 0.1 > tc-grps = system > ref_t = 300 > Pcoupl = mttk > Pcoupltype = isotropic > nstpcouple = 1 > tau_p = 0.5 > compressibility = 4.5e-5 > ref_p = 1.0 > gen_vel = yes > nstxout = 2 ; write coords every # step > lincs-iter = 2 > DispCorr = EnerPres > optimize_fft = yes > EOF > > wget -c "http://www.pdbe.org/download/1brv"; -O 1brv.pdb > > pdb2gmx -ff amber99sb -f 1brv.pdb -o Prot.pdb -p Prot.top -water spce -ignh > > editconf -bt triclinic -f Prot.pdb -o Prot.pdb -d 1.0 > > genbox -cp Prot.pdb -o Prot.pdb -p Prot.top -cs > > grompp -f em.mdp -c Prot.pdb -p Prot.top -o Prot.tpr > > echo 13 | genion -s Prot.tpr -o Prot.pdb -neutral -conc 0.15 -p > Prot.top -norandom > > grompp -f em.mdp -c Prot.pdb -p Prot.top -o em.tpr > > mdrun -v -deffnm em > > grompp -f md.mdp -c em.gro -p Prot.top -o md.tpr > > mdrun-gpu -v -deffnm md -device > "OpenMM:platform=Cuda,memtest=15,deviceid=0,force-device=yes" > > ------------------------------------------------------- > Getting Loaded... > Reading file md.tpr, VERSION 4.5 (single precision) > > ------------------------------------------------------- > Program mdrun-gpu, VERSION 4.5-GPU-beta2 > Source code file: > /home/rossen/Research/Projects/Gromacs-dev/gromacs/src/gmxlib/tpxio.c, > line: 1971 > > Fatal error: > reading tpx file (md.tpr) version 73 with version 71 program > For more information and tips for troubleshooting, please check the GROMACS > website at http://www.gromacs.org/Documentation/Errors > ------------------------------------------------------- > > I also have tried to use my own system to test the mdrun-gpu and I got > the same error. > Any ideas? > > Thanks, > > Renato > -- > 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 > -- ORNL/UT Center for Molecular Biophysics cmb.ornl.gov 865-241-1537, ORNL PO BOX 2008 MS6309
-- 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