Hi Roland, I did as you suggested and it worked fine!
Thanks, Renato 2010/10/15 Roland Schulz <rol...@utk.edu>: > 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-us...@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-us...@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