cholesky problems even when preconditioner is turned off
Alex Vozny
ovo... at gmail.com
Mon Feb 24 02:46:53 UTC 2014
Dear CP2K users and developers,
we are running into problems with Cholesky and changing the preconditioner
doesn't help (see output below).
This problem arises on CP2K 2.4 with intel_14 intelmpi_4 fftw_3.3.3
On another machine with IBM compiler, exactly the same input file works
perfectly.
Is this fixable?
Sincerely,
Alex
Minimizer : CG : conjugate gradient
Preconditioner : NONE
Precond_solver : DEFAULT
----------------------------------- OT
---------------------------------------
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
*************************************************************************
*** 20:39:49 ERRORL2 in cp_dbcsr_cholesky:cp_dbcsr_cholesky_decompose ***
*** processor 0 :: err=-300 condition FAILED at line 123 ***
*************************************************************************
===== Routine Calling Stack =====
14 cp_dbcsr_cholesky_decompose
13 qs_ot_get_derivative
12 ot_mini
11 ot_scf_mini
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