<br><br><div class="gmail_quote"><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div class="Ih2E3d">
> 507.1 Mb was the memory required at the beginning of one of the scf cycles.<br>
> Then the job was exited because the calculation time was over.......Then<br>
> I restart the calculation and the memory requirement jumps to 1867.8 Mb<br>
<br>
</div>so there is something strange when restarting.<br>
<div class="Ih2E3d"></div></blockquote><div><br>Yes, but what is it? Can you please suggest some possible things to check at?? </div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div class="Ih2E3d"><br>
> Do you mean that from one scf cycle to another scf cycle, the memory can<br>
> increase while for different scf steps in an scf cycle it should take<br>
> more or less the same max. memory??<br>
<br>
</div>it depends on what you call a "cycle" and what you call a "step" ...<br>
Anyway: actually the memory needed by self-consistency is allocated<br>
at the beginning of the scf calculation, not during it, so the<br>
allocated memory should never increase<br>
<div><div></div><div class="Wj3C7c">-</div></div></blockquote><div> <br>So why does it increase??<br><br></div><br></div>Prasenjit.<br><br clear="all"><br>-- <br>PRASENJIT GHOSH,<br>POST-DOC,<br>ROOM NO: 265, MAIN BUILDING,<br>
CM SECTION, ICTP,<br>STRADA COSTERIA 11,<br>TRIESTE, 34104,<br>ITALY<br>PHONE: +39 040 2240 369 (O)<br> +39 3807528672 (M)<br>