<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
<meta name="Generator" content="Microsoft Word 14 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0in;
margin-bottom:.0001pt;
font-size:11.0pt;
font-family:"Calibri","sans-serif";}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:purple;
text-decoration:underline;}
span.EmailStyle17
{mso-style-type:personal-compose;
font-family:"Calibri","sans-serif";
color:windowtext;}
.MsoChpDefault
{mso-style-type:export-only;
font-family:"Calibri","sans-serif";}
@page WordSection1
{size:8.5in 11.0in;
margin:1.0in 1.0in 1.0in 1.0in;}
div.WordSection1
{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
</head>
<body lang="EN-US" link="blue" vlink="purple">
<div class="WordSection1">
<p class="MsoNormal">Hi,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am running a molpro calculation on a radical anion and want to do a CCSD(T)-F12 calculation and it is turning out to be a bit large using the UCCSD(T)-F12 option. I was wondering whether the RCCSD(T)-F12 calculation would reduce the
scratch file demands. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Also, The system on which I am running is geared to use as much RAM as possible for the scratch directory ( NOT the memory for the calculation, but using a RAMDISK for the scratch area to speed up I/O), but the calculation gets too big.
If I specify two directories with the –d option in the molpro call, will the program automatically switch to the second directory once it uses all the available space on the ramdisk – or is there a way to tell the program how large it should allow anything
to grow on that ramdisk?<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Basically the computer tells me I am out of memory, but not because of the actual memory use by the –m option, but because the remaining memory, being used for the ramdisk scratch area gets too large.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Any help on either count is appreciated.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Mike<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Michael F. Falcetta, Ph. D.<o:p></o:p></p>
<p class="MsoNormal">Professor, Chemistry Department<o:p></o:p></p>
<p class="MsoNormal">Box 3104, Grove City College<o:p></o:p></p>
<p class="MsoNormal">Grove City PA 16127<o:p></o:p></p>
<p class="MsoNormal">724.458.3820 (office)<o:p></o:p></p>
<p class="MsoNormal">724.372.0098 (mobile)<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
</body>
</html>