<div dir="ltr">Hi,<div><br></div><div>Thanks a lot for your reply! At least I know what to look for now! I have changed my submission script and even with the support from my technician, however it's still giving me the same CPASSERT error. </div><div><br></div><div>I'll let you know how it goes.</div><div><br></div><div>regards</div><div><br></div><div>Julia Schmidt<br><br>Am Dienstag, 6. Dezember 2016 10:11:30 UTC+1 schrieb jgh:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>from the error message I can see that you have a Integer overflow problem.
<br>Why you get the problem is not possible to determine without additional
<br>information. My guess is that you try to run a large box with high cutoff
<br>with a small number of MPI tasks and a large number of OpenMP threads.
<br>As a first try I would use the popt module (OpenMP threads = 1) with as
<br>many as possible MPI tasks.
<br>
<br>regards
<br>
<br>Juerg Hutter
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<br>Date: 12/05/2016 12:22PM
<br>Subject: [CP2K:8455] cp2k/3.0 optimisation gives CRASSERT error in cp2k/4.1
<br>
<br>Hi all,
<br>I tried to run a geometry optimisation in cp2k/4.1. The same optimisation runs smoothly in cp2k/3.0. Hence, I used the same input file for cp2k/4.1 and just called the different executable. Unfortunately, the same input does not work in 4.1 and the following erro was obtained (also see screenshot):
<br>CPASSERT failed - pw/lgrid_types.F:118
<br>
<br>Additionally, I tried to fix the error comparing with the only other CASSERT error, I could find (<a href="https://www.cp2k.org/faq:cholesky_decomp_failed" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Ffaq%3Acholesky_decomp_failed\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEN715SICbFh-Lg6Iy5gubSDI46yw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Ffaq%3Acholesky_decomp_failed\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEN715SICbFh-Lg6Iy5gubSDI46yw';return true;">https://www.cp2k.org/faq:<wbr>cholesky_decomp_failed</a>). However, this is a slightly different error and possible solutions such as changing the preconditioner did not fix my error.
<br>Please find my input file and error screenshot attached for your reading.
<br>Many thanks in advance
<br>Julia
<br>
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