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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Dear Molpro Community,
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<div>I am trying to calculate a quite large PES, by using a HPC with a walltime of 10 days. That means, i have to control the SURF Program somehow, to dump parts of the PES within this walltime. Now I need some help in understanding the BATCH3D option of the
SURF Program. It says:</div>
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<div>After calculating a number of grid points within the iterative interpolation</div>
<div>scheme the convergence of the individual surfaces will be</div>
<div>checked and, if provided by the keyword DUMP, dumped to disk.</div>
<div><b>This leads typically to 3-5 iterations and thus the same number of</b></div>
<div><b>restart points within the calculation of the 1D, 2D, ... surfaces (I)</b>. As</div>
<div>the number of 3D and 4D terms can be very large this is not sufficient</div>
<div>in these cases. <b>Therefore, the lists of 3D and 4D terms is cut</b></div>
<div><b>into batches which will be processed subsequently (II).</b> BATCH3D and</div>
<div>BATCH4D control the number of 3D and 4D surfaces within each</div>
<div>batch. By default BATCH3D is set to 30 times the number of processors</div>
<div>and BATCH4D to 10 times the number of processors. Accordingly</div>
<div>the number of restart points is increased. Smaller values for</div>
<div>BATCH3D and BATCH4D, e.g. BATCH3D=20, increase the number</div>
<div>of restart points on cost of the efficiency of the parallelization.</div>
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<div><b>(I)</b> Why does this lead to 3-5 Iterations?</div>
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<div><b>(II) </b>What is a List? Is it a list of Grid-Points, or a list of full 3D sub-potentials? Or something else?</div>
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<div>I am trying to figure out the correct BATCH3D settings for my needs. <br>
When I do <br>
<span style="white-space:pre"></span>grep "MODE" *log* | wc </div>
<div>I get the number of Grid-points. In my case after 10 days calculation on 32 processors -> 24494</div>
<div>With the default BATCH3D=30, the DUMP should happen after 30*32=960 Grid-points. As this did not happen, my next quess is that the DUMP happens after 960 3D sub-potentials.
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That means <span style="font-size: 13.3333px;">when one 3D sub-potential comprises 16*16*16 = 4096 grid-points (</span><span style="font-size: 10pt;">roughly spoken with NGRID=16 and ignoring symmetry and prescreening), then i have just 6 3D sub-potentials
within 10 days. That means I would have to set BATCH3D=0.2, to have DUMP after 0.2*32=6.4 3D sub-potentials. Does this make any sense to you?</span></div>
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<div><span style="font-size: 10pt;">greets <br>
Dennis</span></div>
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