<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1431793041373_13436"><span id="yui_3_16_0_1_1431793041373_15858">Thanks a lot Muammar, </span></div><div id="yui_3_16_0_1_1431793041373_13436"><span><br></span></div><div id="yui_3_16_0_1_1431793041373_13436" dir="ltr"><span id="yui_3_16_0_1_1431793041373_13489">now i have another problem, i try to dump the 2-electron integrals by FCIDUMP keyword for 110 atoms, but regardless of using gdirect or not, </span></div><div id="yui_3_16_0_1_1431793041373_13436" dir="ltr"><span id="yui_3_16_0_1_1431793041373_15855">it takes me huge huge amount of memory, any possible way to circumvent this ?</span></div><div id="yui_3_16_0_1_1431793041373_13436" dir="ltr"><span id="yui_3_16_0_1_1431793041373_15853">I have 512 GB ram available and let it run on 16 processors, but it seems it is not enough to obtain FCIDUMP file.</span></div><div id="yui_3_16_0_1_1431793041373_13436" dir="ltr"><span><br></span></div><div id="yui_3_16_0_1_1431793041373_13436" dir="ltr"><span id="yui_3_16_0_1_1431793041373_18770">number of electrons : 6 </span></div><div id="yui_3_16_0_1_1431793041373_13436" dir="ltr"><span id="yui_3_16_0_1_1431793041373_18771">considered occupied states : 3</span></div><div id="yui_3_16_0_1_1431793041373_13436" dir="ltr"><span id="yui_3_16_0_1_1431793041373_17493">considered unoccupied states : 3</span></div><div id="yui_3_16_0_1_1431793041373_13436" dir="ltr"><span id="yui_3_16_0_1_1431793041373_18130">The molecule has many orbitals but i am only interested in homo-lumo region, </span></div><div id="yui_3_16_0_1_1431793041373_13436" dir="ltr"><span id="yui_3_16_0_1_1431793041373_19728">i do not figure it out why molpro needs such a huge amount of memory for dumping </span></div><div id="yui_3_16_0_1_1431793041373_13436" dir="ltr"><span id="yui_3_16_0_1_1431793041373_20052">FCIDUMP file for this relatively small active space ?????</span></div><div id="yui_3_16_0_1_1431793041373_13436" dir="ltr"><span><br></span></div><div id="yui_3_16_0_1_1431793041373_13436" dir="ltr"><span id="yui_3_16_0_1_1431793041373_16545">Best wishes</span></div><div id="yui_3_16_0_1_1431793041373_13436" dir="ltr"><span>Martin</span></div> <br><div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"> <font size="2" face="Arial"> Muammar El Khatib <muammarelkhatib@gmail.com> schrieb am 19:07 Samstag, 16.Mai 2015:<br> </font> </div> <br><br> <div class="y_msg_container">Hi Martin,<br clear="none"><br clear="none">On 14/05/15 21:19, Martin Spenke wrote:<br clear="none">> Unfortunately my tmp file increase to some 200-300 GB, how can i avoid that<br clear="none">> molpro writes the 2-electron integrals into the disk<br clear="none"><br clear="none"><br clear="none">Check the GDIRECT directive in the manual:<br clear="none"><br clear="none"><a shape="rect" href="https://www.molpro.net/info/2012.1/doc/manual/node131.html" target="_blank">https://www.molpro.net/info/2012.1/doc/manual/node131.html</a><br clear="none"><br clear="none"><br clear="none">Regards,<br clear="none"><br clear="none">-- <br clear="none">Muammar El Khatib.<br clear="none"><a shape="rect" href="http://muammar.me/" target="_blank">http://muammar.me </a>| <a shape="rect" href="http://proyectociencia.org/" target="_blank">http://proyectociencia.org</a><div class="yqt4943044180" id="yqtfd19626"><br clear="none"><br clear="none">_______________________________________________<br clear="none">Molpro-user mailing list<br clear="none"><a shape="rect" ymailto="mailto:Molpro-user@molpro.net" href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br clear="none"><a shape="rect" href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a><br clear="none"></div><br><br></div> </div> </div> </div></div></body></html>