Matt,<br><br>I've been trying to track down this error. It seems to be triggered by SKIP_OPTIMIZATION TRUE. I'm OK for H2O-1024 but the are errors for anything greater than H2O-2048.<br><br>The error messages I get for 2048, 4096, 8192 are not identical, but they all fail at exactly the same place. CP2K gets as far as printing the OT parameters and then returns a message related to MPI and/or memory usage.<br>
<br>I managed to take down an entire supercomputer with the H2O-8192!<br><br><div class="gmail_quote">On Fri, Mar 21, 2008 at 11:24 AM, Nichols A. Romero <<a href="mailto:naro...@gmail.com">naro...@gmail.com</a>> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">I think you are right. I have double the number of processors to 1024. It will probably be a while before that gets through the queue.<div>
<div></div><div class="Wj3C7c"><br><br>
<div><span class="gmail_quote">On 3/21/08, <b class="gmail_sendername">Matt W</b> <<a href="mailto:MattWa...@gmail.com" target="_blank">MattWa...@gmail.com</a>> wrote:</span>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0px 0px 0px 0.8ex; padding-left: 1ex;"><br>Well, actually you've got through the 2D distribution routines, so<br>you've now got a different problem;) I guess this could just be<br>
running out of memory (it's an allocation that's failed). Someone<br>else will have to comment more fully.<br><br>Matt<br><br>> Just to follow up. Tried your suggestion of SKIP_OPTIMIZATION TRUE but that<br>> did not work.<br>
><br>> preconditioner : FULL_KINETIC : cholesky inversion of T + eS<br>> stepsize : 0.15000000<br>> energy_gap : 0.20000000<br>> eps_taylor : 0.10000E-15<br>> max_taylor : 4<br>
><br>> ----------------------------------- OT<br>> --------------------------------------<br>> *<br>> *** 03:21:02 ERRORL2 in cp_fm_types:cp_fm_create processor 0 ***<br>> *** err=-300 condition FAILED at line 169 ***<br>
> *<br>><br>> ===== Routine Calling Stack =====<br>><br>> 7 make_preconditioner_single<br>> 6 init_scf_loop<br>> 5 scf_env_do_scf<br>> 4 qs_energies<br>
> 3 qs_forces<br>> 2 qs_mol_dyn_low<br>> 1 CP2K<br>> CP2K| condition FAILED at line 169<br>> CP2K| Abnormal program termination, stopped by process number 0<br>> [0] [MPI Abort by user] Aborting Program!<br>
<br>High Performance Technologies, Inc.<br>
Reston, VA<br>443-567-8328 (C)<br>410-278-2692 (O)
</div></div></blockquote></div><br><br clear="all"><br>-- <br>Nichols A. Romero, Ph.D.<br>DoD User Productivity Enhancement and Technology Transfer (PET) Group<br>High Performance Technologies, Inc.<br>Reston, VA<br>443-567-8328 (C)<br>
410-278-2692 (O)