Matt et al., I don't think its a bug. I think that the optimization algorithm is simply running out of memory. See line 570 in distribution_methods.F There is an integer array called: cost_ele_pair(nele,nele) nele is equal to the number of atoms, for 8192 water molecules this is quite large. When I work out the math, the integer array size is 2.25 GB per core. This is a lot memory just for optimization. Could the 2D_MOLECULAR_DISTRIBUTION TRUE be a workaround? Do I define the molecule through some connectivity file? <div class="gmail_quote">On Tue, Mar 11, 2008 at 5:18 PM, Matt W <<a href="mailto:MattWa...@gmail.com">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;"> No, thankfully it's not related. Looks like another overflow though...thanks for pushing things! Matt <div class="Ih2E3d"> On Mar 11, 9:03 pm, "Nichols A. Romero" <<a href="mailto:naro...@gmail.com">naro...@gmail.com</a>> wrote: > Guys, > > This might be related. > > I just tried H2O-8192.inp on 512 & 1024 cores and I received the error > below. > > BTW, I don't have this problem with the H2O-4096.inp > > * > *** ERROR in distribute_molecules_2d (MODULE distribution_methods) *** > * > > *** The memory allocation for the data object <cost_ele_pair> failed. The > *** > *** requested memory size is -1835008 Kbytes > *** > > *** Program stopped at line number 570 of MODULE distribution_methods *** > > * > *** ERROR in distribute_molecules_2d (MODULE distribution_methods) *** > * > > *** The memory allocation for the data object <cost_ele_pair> failed. The > *** > *** requested memory size is -1835008 Kbytes > *** > </div>> On Tue, Mar 11, 2008 at 10:14 AM, Nichols A. Romero <<a href="mailto:naro...@gmail.com">naro...@gmail.com</a>> <div class="Ih2E3d">> wrote: > > > > > So can I. I am running that and some larger systems. > > > Many thanks to Matt! > </div><div class="Ih2E3d">> > On 3/11/08, Teodoro Laino <<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>> wrote: > > > > I can confirm that with this bug-fix H2O-2048 is running nicely. > > > > teo > > > > On 11 Mar 2008, at 12:09, Matt W wrote: > > > > (not well tested though). > > > -- </div><div class="Ih2E3d">> > 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><div></div><div class="Wj3C7c"> </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)