[CP2K-user] [CP2K:17278] CELL_OPT won't advance past 1st optimization step

[Krack Matthias (PSI)]

Hi Ray

It is possible that your job is hanging because you are using ELPA. Try to use the ScaLAPACK library instead by adding the keyword PREFERRED_DIAG_LIBRARY SL<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/GLOBAL.html#PREFERRED_DIAG_LIBRARY> in the input section &GLOBAL.

HTH

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Ray Schireman <raymondschireman at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Wednesday, 6 July 2022 at 18:23
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17276] CELL_OPT won't advance past 1st optimization step

Hi all,

I'm attempting to optimize an organic solid with a direct cell opt, but the simulation gets stuck at the first BFGS step. The simulation is still running (CPU resources are being consumed), but nothing is happening. The internal pressure is huge at step 0, but I'm not sure how to fix that. I've attached the input and output files, any help would be appreciated.

Thank you for your time,
Ray
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