[CP2K-user] [CP2K:20825] Memory error in CP2K

[Jürg Hutter]

Hi

apparently, you don't have enough memory available.
You can either use more resources (with more memory) or
reduce the size of the box (your 40 A are on the large side, probably
30-32 A would do) or go for a lower cutoff.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Naina Sethi <sethinaina336 at gmail.com>
Sent: Sunday, October 27, 2024 6:47 PM
To: cp2k
Subject: [CP2K:20823] Memory error in CP2K

Hey CP2K users,
I am facing an issue with the memory while trying to optimise a molecule using CP2K. While using energy cut off of 450Ry the calculation runs smoothly, whereas with 800Ry the calculation doesn't even start with the first step of optimization cycle. Can someone please suggest any keyword, that can help running the calculation with 800Ry.  I have attached the input for reference.

The following error persists:

In file 'ps_wavelet_kernel.F90', around line 1160: Error allocating 1526169600 bytes: Cannot allocate memory

Error termination. Backtrace:
In file 'ps_wavelet_kernel.F90', around line 1160: Error allocating 1526169600 bytes: Cannot allocate memory

Error termination. Backtrace:
--------------------------------------------------------------------------

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