Hi all,<div><br></div><div>The setting up of the .machines file of Wien2K for a parallel run using mpi is not very clear to me... I am searching the list and I do not get to conclusions about it, so I am asking for your help. I'll state my problem as concisely and precisely as I can.</div>
<div><br></div><div>I am still having problems with running Wien2K parallel over k-points (that is, using ssh/rsh) because our cluster's AFS seems to be really unstable. So I am going to try to compile Wien2K using mvapich, since part of the cluster is interconnected with infiniband.</div>
<div><br></div><div>Now, the infiniband part of the cluster is composed of 16 identical machines (let's call them machine1...machine16) with 4 cpus each. I would like to run Wien2K in parallel over k-points but using mvapich instead of ssh. The machines are assigned by a queuing system, but I have already easily written a script which reads the machines file assigned by the queuing system, determines the machines assigned, and how many processors of each machine participate in the calculation. I have a number of k-points which is not a multiple of the number of cpus assigned, so I'd like to assign one k-point per processor, and the remaining k-points could either be done fine-grained, or assigned individually.</div>
<div><br></div><div>To be more precise, suppose I have 32 k-points and the maximum number of processors I got was 9 (because all the others were busy with other users' processes). Supposing that the file with the machines assigned by the queuing system was:</div>
<div><br></div><div>machine1 (machine1: one processor)</div>
<div>machine2</div><div>machine2</div><div>machine2 (machine2: three processors)</div><div>machine3 (machine3: one processor)</div><div>machine4</div><div>machine4 (machine4: two processors)</div>
<div>machine5</div><div>machine5 (machine5: two prcessors)</div><div><br></div><div>My question is: if all processor have the same speed, would the following .machines file be valid for running processes **only with mpi** (no sending processes over ssh whatsoever)?</div>
<div><br></div><div><br></div><div>#</div><div># Hypothetical </div><div>granularity:1</div><div>extrafine:1</div><div>1:machine1:4 machine2:12 machine4:2 machine3:3 machine4:6 machine5: 6</div><div><br></div><div>I am so sorry to ask a question which must be extremely basic, but I couldn't find any enlightenment in the list, and I find the example in the manual very confusing... I thank you for any advice you can give me with that respect.</div>
<div><br></div><div>Best regards,</div><div><br></div><div>Marcos</div>