Teo, I was just able to reproduce this on on another machine. <a href="http://www.mhpcc.hpc.mil/doc/jaws.html">http://www.mhpcc.hpc.mil/doc/jaws.html</a> I just ran it on 256 processors. Compiled it with ifort 9.1.045 and mvapich 1.2.7. I attach the arch file. Here is the error that I am seeing. Out of memory ... * *** ERROR in get_my_tasks *** * *** The memory allocation for the data object <send_buf_r> failed. The *** *** requested memory size is 1931215 Kbytes *** ===== Routine Calling Stack ===== 8 distribute_matrix 7 calculate_rho_elec 6 scf_env_initial_rho_setup 5 init_scf_run 4 qs_energies 3 qs_forces 2 qs_mol_dyn_low 1 CP2K CP2K| Abnormal program termination, stopped by process number 231 [231] [MPI Abort by user] Aborting Program! * *** ERROR in pack_matrix almost there *** * *** Matrix block not found *** ===== Routine Calling Stack ===== 8 distribute_matrix 7 calculate_rho_elec 6 scf_env_initial_rho_setup 5 init_scf_run 4 qs_energies 3 qs_forces 2 qs_mol_dyn_low 1 CP2K CP2K| Abnormal program termination, stopped by process number 212 <div class="gmail_quote">On Mon, Mar 10, 2008 at 5:38 PM, Teodoro Laino <<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> <div style=""> <div>Ciao Nick,</div>I can run it..<div>I need to know exactly the setup of your job.. i.e. the amount of procs you're using for the H2O-2048..</div><div> </div><div>Teo</div><div><div></div><div class="Wj3C7c"><div> <div><div>On 10 Mar 2008, at 21:00, Nichols A. Romero wrote:</div> <blockquote type="cite">Guys, I've been doing some testing with the some of the standard benchmarks cases. H2O-1024, 2048, 4096, etc. H20-1024 runs with the distributed and replicated. H2O-2048 runs only with the replicated. Can someone else try to run the H20-2048 with the distributed data algorithm to see if they get that same error? It happens right after initial guess, before the OT starts. * *** ERROR in pack_matrix almost there *** * *** Matrix block not found *** <div class="gmail_quote">On Fri, Feb 29, 2008 at 5:31 PM, Matt W <<a href="mailto:MattWa...@gmail.com" target="_blank">MattWa...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> Engaging brain a bit harder (it is Friday night here) a possible cause is an overflow in the routine pair2int (realspace_task_selection, line 72)...but I hope not. If any processor writes res as negative then this is the problem... Matt <div> On Feb 29, 9:23 pm, "Nichols A. Romero" <<a href="mailto:naro...@gmail.com" target="_blank">naro...@gmail.com</a>> wrote: > Guys, > > Thanks for all the help. I would need to ask permission from the user before > I can > post the input file. He is gone for the day already though. It is also very > large and we should > try to reproduce the error with something much smaller. At the moment, 4096 > & 8192 water > benchmark input file (from the CP2K test cases) suffers from the same error > message. > It has nothing to do with periodicity. > > Have others been able to run the 4096 & 8192 water benchmarks with > distribution_type distributed? > If so, then maybe it is something that is computer specific. A much smaller > test case, of 3x3 water > molecules ran without a problem. I've also run some other calculations in > the 2000 atom range. > > To answer Matt's, questions I don't know. I will run again to find out. > > Teo, I will work on the replicated case and get back to you. > > > </div><div><div></div><div>> On Fri, Feb 29, 2008 at 4:01 PM, Matt W <<a href="mailto:MattWa...@gmail.com" target="_blank">MattWa...@gmail.com</a>> wrote: > > > Hi Nichols, > > > as Teo says extra details would help. The slightly esoteric message > > indicates that the processor involved doesn't possess the density > > matrix block that it thinks it should have. Is the crash immediate, > > do you get an initial density.... > > > It's not a problem with the size of vacuum, but it could be with the > > non-periodic boundary conditions. > > > Matt > > > On Feb 29, 8:46 pm, Teodoro Laino <<a href="mailto:teodor...@gmail.com" target="_blank">teodor...@gmail.com</a>> wrote: > > > Hi Nick, > > > > for DFT this is the section you need to check: > > > ><a href="http://cp2k.berlios.de/input/" target="_blank">http://cp2k.berlios.de/input/</a> > > > InputReference~__ROOT__~FORCE_EVAL~DFT~MGRID~RS_GRID.html > > > > in particular distribution_type therein.. > > > Ciao, > > > teo > > > > On 29 Feb 2008, at 21:43, Nichols A. Romero wrote: > > > > > Ciao Teo, > > > > > I cannot find the keyword to do realspace replicated. Can you help? > > > > > On Fri, Feb 29, 2008 at 3:31 PM, Teodoro Laino > > > > <<a href="mailto:teodor...@gmail.com" target="_blank">teodor...@gmail.com</a>> wrote: > > > > Ciao Nick, > > > > > Looks like it is a problem with the new real-space distirbution.. > > > > can you try > > > > > the realspace distribution -> replicated ? > > > > Does it work? > > > > > In case I guess people working on that need an input file (even a > > > > fake one) reproducing the same error to debug the problem.. > > > > > Thanks Nick! > > > > teo > > > > > On 29 Feb 2008, at 21:23, Nichols A. Romero wrote: > > > > >> Hi, > > > > >> We are working on a very large system size ~ 4000 atoms. It is > > > >> finite system and > > > >> there is about 20 Bohr of vacuum on all sides. (Probably overkill). > > > > >> I think the error that I am receiving has to do with the parallel > > > >> distribution of > > > >> the data. Would the distribution algorithm fail if there is too > > > >> much vacuum perhaps? > > > > >> Here is the error message. BTW, we seem to be able to run the 4096 > > > >> & 8196 test > > > >> cases. > > > > >> Extrapolation method: initial_guess > > > > >> * > > > >> *** ERROR in pack_matrix almost there *** > > > >> * > > > > >> *** Matrix block not found *** > > > > >> -- > > > >> Nichols A. Romero, Ph.D. > > > >> DoD User Productivity Enhancement and Technology Transfer (PET) Group > > > >> High Performance Technologies, Inc. > > > >> Reston, VA > > > >> 443-567-8328 (C) > > > >> 410-278-2692 (O) > > > > > -- > > > > Nichols A. Romero, Ph.D. > > > > DoD User Productivity Enhancement and Technology Transfer (PET) Group > > > > High Performance Technologies, Inc. > > > > Reston, VA > > > > 443-567-8328 (C) > > > > 410-278-2692 (O) > > -- > Nichols A. Romero, Ph.D. > DoD User Productivity Enhancement and Technology Transfer (PET) Group > High Performance Technologies, Inc. > Reston, VA > 443-567-8328 (C) > 410-278-2692 (O) </div></div></blockquote></div> -- Nichols A. Romero, Ph.D. DoD User Productivity Enhancement and Technology Transfer (PET) Group High Performance Technologies, Inc. Reston, VA 443-567-8328 (C) 410-278-2692 (O) </blockquote></div> </div> </div></div></div> </blockquote></div> -- Nichols A. Romero, Ph.D. DoD User Productivity Enhancement and Technology Transfer (PET) Group High Performance Technologies, Inc. Reston, VA 443-567-8328 (C) 410-278-2692 (O)