ID=203

• Dataset: 6n4o
• Software: GROMACS.cuda.mpi (gromacs/2023.2-gofbfc-2020.1.403.114-avx2)
• Resource: 2 tasks, 12 cores, nodes, 2 GPUs, with NVLink
• CPU: EPYC 7413 (Milan), 2.65 GHz
• GPU: NVIDIA-A100-SXM4-40GB, 12 cores/GPU
• Simulation speed: 98.394 ns/day
• Efficiency: 55.7 %
• Site: Narval
• Date: Aug. 9, 2023, 1:29 a.m.
• Submission script:

  #!/bin/bash
  #SBATCH  --mem-per-cpu 2000 --time 1:0:0   
  #SBATCH  --nodes 1 --ntasks 2 -c 12 --gpus-per-task 1  
  
  module load StdEnv/2020 gcc/9.3.0 cuda/11.4 openmpi/4.0.3 gromacs/2023.2
  
  td=$SLURM_TMPDIR
  wd=$SLURM_SUBMIT_DIR
  cp topol.tpr $td && cd $td
  
  srun gmx mdrun -ntomp ${SLURM_CPUS_PER_TASK:-1} \
  -nb gpu -pme gpu -update gpu -bonded cpu -s topol.tpr
  
  cp md.log $wd

• Notes:

  (ns/day) (hour/ns)
  Performance: 98.394 0.244
  Performance: 96.326 0.249
  Performance: 94.558 0.254
  Performance: 93.623 0.256
  Performance: 93.050 0.258
  Performance: 93.032 0.258
  Performance: 92.584 0.259
  Performance: 91.398 0.263
  Performance: 88.407 0.271
  Performance: 85.253 0.282
  Performance: 84.896 0.283
  Performance: 83.536 0.287
  Performance: 81.737 0.294
  Performance: 81.563 0.294
  Performance: 80.620 0.298
  Performance: 80.316 0.299
  Performance: 77.790 0.309
  Performance: 75.781 0.317
  Performance: 75.455 0.318
  Performance: 73.165 0.328

• Simulation input file:

  title                   = benchmark 
  ; Run parameters
  integrator              = md     
  nsteps                  = 400000     
  dt                      = 0.001    
  ; Output control
  nstxout                 = 0       
  nstvout                 = 0     
  nstfout                 = 0        
  nstenergy            = 10000    
  nstlog                  = 10000   
  nstxout-compressed     = 50000   
  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              = 144
  fourier-ny              = 144
  fourier-nz              = 144
  ; 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