ID=299

• Dataset: 9naw
• Software: GROMACS.cuda.mpi (gromacs/2024.4-gofbc-2023a-avx512)
• Resource: 1 tasks, 12 cores, 1 nodes, 1 GPUs, with NVLink
• CPU: EPYC 9454 (Genoa), 2.75 GHz
• GPU: NVidia-H100-HBM3-80GB, 12 cores/GPU
• Simulation speed: 17.848 ns/day
• Efficiency: 100.0 %
• Site: Fir
• Date: Dec. 28, 2025, 4:13 a.m.
• Submission script:

  #!/bin/bash
  #SBATCH --mem-per-cpu=4000 --time=1:0:0 -c12 --ntasks=1 --gpus=h100:1
  
  module load StdEnv/2023  gcc/12.3  openmpi/4.1.5 cuda/12.2 gromacs/2024.4
  
  
  WORKDIR=`pwd`
  cp * $SLURM_TMPDIR
  cd $SLURM_TMPDIR
  
  gmx mdrun \
          -ntomp $SLURM_CPUS_PER_TASK \
          -nb gpu \
          -pme gpu \
          -update gpu \
          -bonded gpu \
          -noconfout \
          -nstlist 300 \
          -s topol.tpr
  
  cp md.log $WORKDIR

• Notes:

• Simulation input file:

  title                   = benchmark 
  ; Run parameters
  integrator              = md     
  nsteps                  = 100000    
  dt                      = 0.002    
  ; Output control
  nstxout                 = 0       
  nstvout                 = 0     
  nstfout                 = 0        
  nstenergy               = 1000    
  nstlog                  = 500    
  nstxout-compressed      = 5000   
  compressed-x-grps       = System 
  ; Bond parameters
  continuation            = yes      
  constraint_algorithm    = Lincs    
  constraints             = h-bonds  
  
  ; Neighborsearching
  cutoff-scheme           = Verlet   
  ns_type                 = grid  
  nstlist                 = 10  
  rcoulomb                = 0.8    
  rvdw                    = 0.8
  DispCorr                = Ener ; anaytic VDW correction 
  ; Electrostatics
  coulombtype             = PME    
  pme_order               = 4        
  fourier-nx              = 324
  fourier-ny              = 324
  fourier-nz              = 324
  ; Temperature coupling is on
  tcoupl                  = V-rescale 
  tc-grps                 = system
  tau_t                   = 0.1             
  ref_t                   = 300   
  ; Pressure coupling is on
  pcoupl                  = Parrinello-Rahman  
  pcoupltype              = isotropic   
  tau_p                   = 2.0      
  ref_p                   = 1.0   
  compressibility         = 4.5e-5   
  ; Periodic boundary conditions
  pbc                     = xyz 
  ; Velocity generation
  gen_vel                 = no