Hi Paolo,<br><br>Thanks for your reply.<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"><br>
> per-process dynamical memory: 507.1 Mb<br>
> per-process dynamical memory: 1867.8 Mb<br>
<br>
</div>what happens in the middle?</blockquote><div> </div><div>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 I restart the calculation and the memory requirement jumps to 1867.8 Mb<br>
<br></div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">> Is it due to some memory problem?<br><div class="Ih2E3d">
<br>
</div>good guess<br>
<div class="Ih2E3d"><br>
> For the same job why does the memory requirement go on increasing?<br>
<br>
</div>during a single scf step, the amount of required memory can increase,<br>
but each scf step should take more or less always the same maximum<br>
memory. </blockquote><div><br>Do you mean that from one scf cycle to another scf cycle, the memory can increase while for different scf steps in an scf cycle it should take more or less the same max. memory?? and if so, why does the memory requirement from one scf cycle to another increase?....Has it something to do with the diagonalization sub-routine?<br>
<br> <br></div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">It is impossible to say more without at least a complete<br>
output. It might be a memory leak, which might come from a bug either<br>
in the code or in the compiler or libraries.<br><div class="Ih2E3d"></div></blockquote><div><br>You can download the output file from the link given below:<br><br><a href="http://www.ictp.it/~pghosh/ZnTPP-C70.gs.out">http://www.ictp.it/~pghosh/ZnTPP-C70.gs.out</a><br>
<br></div>With regards,<br><br>Prasenjit.<br></div><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>