<div dir="ltr"><div><div>Try fewer MPI threads (-np parameter) than 8 or compile with openmp and set -np 1 but play with OMP_NUM_THREADS environmental variable.<br><br></div>Overall, seems like you have problems with memory per MPI process -- it's hard to say without knowing of the details of your calculations. Ultimately, you might NOT be able to complete calculations on your machine -- you'll need to go to a small cluster, e.g. 32 nodes each of those has, let say, 32-64 GiB of RAM<br><br>--<br></div>Ilya<br><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Dec 23, 2017 at 1:58 AM, Amar Singh <span dir="ltr"><<a href="mailto:amarsingh122014@rediffmail.com" target="_blank">amarsingh122014@rediffmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Friends,<br>I am trying a vc-relax on a 320 atom supercell on a 40 processor/256 GB RAM system. As soon as the first iteration starts, run is terminated with following message.<br><i><b>mpi has noticed that process rank 14 with PID 25185 n node Linux-mix excited on signal 9 (killed).</b></i><br><br>With increasing numbers of processors (8 - 160), "Estimated total allocated dynamic RAM" is increasing and reached to >450 GB. But problem remains same, and run fails with same error message. Besides, for smaller supercells (10 - 40 atoms), this problem does not appear at all.<br>Will appreciate any suggestion. Thanks Amar<br><br><br><br> <br><br>______________________________<wbr>_________________<br>
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