[gmx-users] Low GPU utilization

[Hovakim Grabski]

Dear Gromacs users,

I'm running a simulation between LASR receptor and Quercetin on Q6600, GTX 960, CPU utilization is about 90%, but GPU is only 25-30%(Nvidia X server tools).The system is only 28643 atoms and dt = 2 fs.
This is the mdp settings:
; Run parametersdefine      = -DPOSRES_B ; Lets seeintegrator  = md        ; leap-frog integratornsteps      = 5000000  ; 2 * 500000 = 1000 ps (1 ns)dt          = 0.002     ; 2 fs; Output controlnstxout     = 0         ; suppress .trr output nstvout     = 0         ; suppress .trr outputnstenergy   = 1000      ; save energies every 2 psnstlog      = 1000      ; update log file every 2 psnstxout-compressed  = 1000      ; write .xtc trajectory every 2 pscompressed-x-grps   = Systemenergygrps  = Protein HSL; Bond parameterscontinuation    = yes           ; first dynamics runconstraint_algorithm = lincs    ; holonomic constraints constraints     = all-bonds     ; all bonds (even heavy atom-H bonds) constrainedlincs_iter      = 1             ; accuracy of LINCSlincs_order     = 4             ; also related to accuracy; Neighborsearchingcutoff-scheme   = Verletns_type     = grid      ; search neighboring grid cellsnstlist     = 10         ; 20 fsrcoulomb    = 1.4rvdw        = 1.4       ; short-range van der Waals cutoff (in nm); Electrostaticscoulombtype     = PME       ; Particle Mesh Ewald for long-range electrostaticspme_order       = 4         ; cubic interpolationfourierspacing  = 0.16      ; grid spacing for FFT; Temperature coupling is ontcoupl      = V-rescale                     ; modified Berendsen thermostattc-grps     = Protein_HSL Water_and_ions    ; two coupling groups - more accuratetau_t       = 0.1   0.1                     ; time constant, in psref_t       = 300   300                     ; reference temperature, one for each group, in K; Pressure coupling is offpcoupl      = Parrinello-Rahman             ; pressure coupling is on for NPTpcoupltype  = isotropic                     ; uniform scaling of box vectorstau_p       = 2.0                           ; time constant, in psref_p       = 1.0                           ; reference pressure, in barcompressibility = 4.5e-5                    ; isothermal compressibility of water, bar^-1; Periodic boundary conditionspbc         = xyz       ; 3-D PBC; Dispersion correctionDispCorr    = EnerPres  ; account for cut-off vdW scheme; Velocity generationgen_vel     = no       ; assign velocities from Maxwell distributiongen_temp    = 300       ; temperature for Maxwell distributiongen_seed    = -1        ; generate a random seedrefcoord_scaling = com

Best regards,Hovakim Grabski