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
