VMD-L Mailing List

From: Chris Taylor (cht_at_imipolex-g.com)
Date: Mon May 02 2022 - 21:49:45 CDT

I'm experimenting with the example from the tutorial and have a SLURM sbatch script like this:

$ cat vmd-text.sbatch
  #!/bin/bash

  #SBATCH --nodes=3
  #SBATCH --ntasks-per-node=1
  #SBATCH --cpus-per-task=4

  module load ospray
  module load mpich
  module load vmd-mpi

  srun vmd -dispdev text -e noderank-parallel-render.tcl

It starts my MPI-enabled VMD and runs this script:

$ cat noderank-parallel-render.tcl
set noderank [parallel noderank]

puts "node $noderank is running ..."
parallel barrier

mol new 5ire_merged.pdb waitfor all
puts "node $noderank has loaded data"
parallel barrier

rotate y by [expr $noderank * 20]
render TachyonLOSPRayInternal test_node_$noderank.ppm
puts "node $noderank has rendered a frame"

parallel barrier
quit

But, in the output I only see node 0 rendering one frame. What am I missing? Thanks