[gmx-users] mdrun-gpu error

[Renato Freitas]

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