<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:14pt"><div><span>Sir,</span></div><div style="color:rgb(0, 0, 0);font-size:18.6667px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><span>It appears from the output file the position of memory card will not cause any problem.</span></div><div style="color:rgb(0, 0, 0);font-size:18.6667px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><span>The program restarted file 2 and read the orbitals from 2044.2. Then the job hung up.<br></span></div><div style="color:rgb(0, 0, 0);font-size:18.6667px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><span>It seams the Molpro version from Molpro2010.1.28.tar.gz has some problem in doing
mrci calculation of H2.</span><span> <br></span></div><div style="color:rgb(0, 0, 0);font-size:18.6667px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;">Even a straight mrci calculation with the following input also hung <br><span></span></div><div style="color:rgb(0, 0, 0);font-size:18.6667px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;"><br></div><div style="color:rgb(0, 0, 0);font-size:18.6667px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;">***, mrci calculation<br>memory,100,m<br>angstrom<br>geometry={<br>h<br>h 1 1.0}<br>{rhf;wf,2,1,0;}<br>{mcscf;wf,2,1,0;}<br>{mrci;wf,2,1,0;}<br><br><span></span></div><div style="color:rgb(0, 0, 0);font-size:18.6667px;font-family:times new roman, new york, times, serif;background-color:transparent;
font-style:normal;"><span>The same job ran immediately with older version of Molpro from Molpro2010.1.tar.gz<br></span></div><span>After installing the new version, I should have tested the program with the command <span style="color:rgb(64, 64, 255);">make test.</span> <br>Now I testing the program. It hung up at the test job <span style="color:rgb(64, 160, 255);">allyl_cipt2.test</span><br><br>Thank you sir,</span><div style="text-align:left;"><div style="text-align:right;"><span style="font-style:italic;"> <span style="color:rgb(255, 0, 0);"> </span><span
style="font-family:times new roman, new york, times, serif;color:rgb(255, 0, 0);">S.Rajagopala Reddy</span></span><br style="font-style:italic;font-family:times new roman, new york, times, serif;color:rgb(255, 0, 0);"><span style="font-style:italic;font-family:times new roman, new york, times, serif;color:rgb(255, 0, 0);"> Prof.Mahapatra lab</span><br style="font-style:italic;font-family:times new roman, new york, times, serif;color:rgb(255, 0, 0);"><span style="font-style:italic;font-family:times new roman, new
york, times, serif;color:rgb(255, 0, 0);"> School of Chemistry</span><br style="font-style:italic;font-family:times new roman, new york, times, serif;color:rgb(255, 0, 0);"><span style="font-style:italic;"><span style="font-family:times new roman, new york, times, serif;color:rgb(255, 0,
0);"> University of Hyderabad</span></span><br></div><span style="font-style:italic;"></span></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 14pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <hr size="1"> <font face="Arial" size="2"> <b><span style="font-weight:bold;">From:</span></b> "Peterson, Kirk" <kipeters@wsu.edu><br> <b><span style="font-weight: bold;">To:</span></b> Rajagopala Reddy seelam
<srgreddyseelam@yahoo.co.in> <br><b><span style="font-weight: bold;">Cc:</span></b> molpro <molpro-user@molpro.net> <br> <b><span style="font-weight: bold;">Sent:</span></b> Tuesday, 30 July 2013 7:20 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [molpro-user] a question out of curiosity<br> </font> </div> <div class="y_msg_container"><br><div id="yiv6057448543">
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I'm not sure if this is it or not, but the file directive should always appear after (!) the memory directive. Is the same version of molpro being used in both cases? At what point is the 2nd job hung? Did it restart file 2? Some more details are needed.
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<div>regards,</div>
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<div>-Kirk</div>
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<div>On Jul 30, 2013, at 2:49 AM, Rajagopala Reddy seelam <<a rel="nofollow" ymailto="mailto:srgreddyseelam@yahoo.co.in" target="_blank" href="mailto:srgreddyseelam@yahoo.co.in">srgreddyseelam@yahoo.co.in</a>> wrote:</div>
<br class="yiv6057448543Apple-interchange-newline">
<blockquote type="cite">
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<div style="background-color:rgb(255, 255, 255);font-family:'times new roman', 'new york', times, serif;font-size:14pt;">
<div><span>Dear Molpro users and developers</span></div>
<div style="font-size:18.6667px;font-family:'times new roman', 'new york', times, serif;background-color:transparent;font-style:normal;">
<span>To teach the usage of permanent files to my junior, I wrote the following input files.</span></div>
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</span></div>
<div style="font-size:18.6667px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;">
<span style="color:rgb(255, 0, 127);">***,sample input for permanent files<br>
file,2,h2-test.wfu<br>
r=[0.7,0.8,0.9,1.0]angstrom<br>
do i=1,4<br>
hf_record(i)=2100.2+i<br>
mc_record(i)=2040.2+i<br>
geometry={angstrom<br>
h<br>
h 1 r(i)<br>
}<br>
if (i.eq.1)then<br>
{hf;wf,2,1,0;orbital,hf_record(i);}<br>
{multi;start,hf_record(i);wf,2,1,0;orbital,mc_record(i);}<br>
else<br>
{multi;start,mc_record(i-1);wf,2,1,0;orbital,mc_record(i);}<br>
endif<br>
enddo</span></div>
<div style="font-size:18.6667px;font-family:'times new roman', 'new york', times, serif;background-color:transparent;font-style:normal;">
<br>
<span></span></div>
<div style="font-size:18.6667px;font-family:'times new roman', 'new york', times, serif;background-color:transparent;font-style:normal;">
<span>The successfully ran and terminated normally. Now using record no 2044.2 of h2-test.wfu file,
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</span></div>
<div style="font-size:18.6667px;font-family:'times new roman', 'new york', times, serif;background-color:transparent;font-style:normal;">
<span>I gave input for Mrci calculation.</span></div>
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<span style="color:rgb(64, 160, 255);"><br>
<span></span></span></div>
<div style="font-size:18.6667px;font-family:times new roman, new york, times, serif;background-color:transparent;font-style:normal;">
<span style="color:rgb(64, 160, 255);">***,demonstrating mrci calculation using wfu file<br>
file,2,h2-test.wfu<br>
memory,100,m<br>
angstrom<br>
geometry={<br>
h<br>
h 1 1.0}<br>
!This bondlength 1.0 angstroms corresponds to i=4<br>
!so the mcscf wavefunction will be read from 2040.2+i=2044.2<br>
{mrci; wf,2,1,0;orbital,2044.2;}</span></div>
<div style="font-size:18.6667px;font-family:'times new roman', 'new york', times, serif;background-color:transparent;font-style:normal;">
<br>
<span></span></div>
<div style="font-size:18.6667px;font-family:'times new roman', 'new york', times, serif;background-color:transparent;font-style:normal;">
<span>The job should be completed within minutes. Surprisingly, it is still running after two days.</span></div>
<div style="font-size:18.6667px;font-family:'times new roman', 'new york', times, serif;background-color:transparent;font-style:normal;">
C<span>an you please tell me, is there any error in the input file.<br>
</span></div>
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<div style="text-align:left;">
<div style="text-align:right;"><span style="font-style:italic;"> <span style="color:rgb(255, 0, 0);">
</span><span style="font-family:times new roman, new york, times, serif;color:rgb(255, 0, 0);">S.Rajagopala Reddy</span></span><br style="font-style:italic;font-family:times new roman, new york, times, serif;color:rgb(255, 0, 0);">
<span style="font-style:italic;font-family:times new roman, new york, times, serif;color:rgb(255, 0, 0);"> Prof.Mahapatra lab</span><br style="font-style:italic;font-family:times new roman, new york, times, serif;color:rgb(255, 0, 0);">
<span style="font-style:italic;font-family:times new roman, new york, times, serif;color:rgb(255, 0, 0);"> School of Chemistry</span><br style="font-style:italic;font-family:times new roman, new york, times, serif;color:rgb(255, 0, 0);">
<span style="font-style:italic;"><span style="font-family:times new roman, new york, times, serif;color:rgb(255, 0,
0);"> University of Hyderabad</span></span><br>
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<span style="font-style:italic;"></span></div>
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