<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:14pt">Dear Andy,<br>Thank you for your support.<br>Please find the CONFIG files for 2010.1.tar.gz (CONFIG-cluster) and 2010.1.28.tar.gz (CONFIG-desktop).<br><br><div><span><br></span></div><div> </div><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> Andy May <MayAJ1@cardiff.ac.uk><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> Wednesday, 31 July 2013 5:46 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><br>Did you use exactly the same tools (compilers etc.) to build the <br>previous version and 2010.1.28 version?<br><br>Please send the CONFIG file from the 2010.1.28 build.<br><br>Best wishes,<br><br>Andy<br><br>On 31/07/13 12:55, Rajagopala Reddy seelam wrote:<br>> Sir,<br>> It appears from the output file the position of memory card will not<br>> cause any problem.<br>> The program restarted file 2 and read the orbitals from 2044.2. Then the<br>> job hung up.<br>> It seams the Molpro version from Molpro2010.1.28.tar.gz has some problem<br>> in doing mrci
calculation of H2.<br>> Even a straight mrci calculation with the following input also hung<br>><br>> ***, 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>> The same job ran immediately with older version of Molpro from<br>> Molpro2010.1.tar.gz<br>> After installing the new version, I should have tested the program with<br>> the command make test.<br>> Now I testing the program. It hung up at the test job allyl_cipt2.test<br>><br>> Thank you sir,<br>> S.Rajagopala Reddy<br>><br>> Prof.Mahapatra lab<br>><br>> School of Chemistry<br>><br>> University of Hyderabad<br>><br>>
------------------------------------------------------------------------<br>> *From:* "Peterson, Kirk" <<a ymailto="mailto:kipeters@wsu.edu" href="mailto:kipeters@wsu.edu">kipeters@wsu.edu</a>><br>> *To:* Rajagopala Reddy seelam <<a ymailto="mailto:srgreddyseelam@yahoo.co.in" href="mailto:srgreddyseelam@yahoo.co.in">srgreddyseelam@yahoo.co.in</a>><br>> *Cc:* molpro <<a ymailto="mailto:molpro-user@molpro.net" href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</a>><br>> *Sent:* Tuesday, 30 July 2013 7:20 PM<br>> *Subject:* Re: [molpro-user] a question out of curiosity<br>><br>><br>> I'm not sure if this is it or not, but the file directive should always<br>> appear after (!) the memory directive. Is the same version of molpro<br>> being used in both cases? At what point is the 2nd job hung? Did it<br>> restart file 2? Some more details are needed.<br>><br>>
regards,<br>><br>> -Kirk<br>><br>> On Jul 30, 2013, at 2:49 AM, Rajagopala Reddy seelam<br>> <<a ymailto="mailto:srgreddyseelam@yahoo.co.in" href="mailto:srgreddyseelam@yahoo.co.in">srgreddyseelam@yahoo.co.in</a> <mailto:<a ymailto="mailto:srgreddyseelam@yahoo.co.in" href="mailto:srgreddyseelam@yahoo.co.in">srgreddyseelam@yahoo.co.in</a>>> wrote:<br>><br>>> Dear Molpro users and developers<br>>> To teach the usage of permanent files to my junior, I wrote the<br>>> following input files.<br>>><br>>> ***,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<br>>><br>>> The successfully ran and terminated normally. Now using record no<br>>> 2044.2 of h2-test.wfu file,<br>>> I gave input for Mrci calculation.<br>>><br>>> ***,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;}<br>>><br>>> The job should be completed within minutes. Surprisingly, it is still<br>>> running after two days.<br>>> Can you please tell me, is there any error in the input
file.<br>>><br>>> S.Rajagopala Reddy<br>>><br>>> Prof.Mahapatra lab<br>>><br>>> School of Chemistry<br>>><br>>> University of Hyderabad<br>>> _______________________________________________<br>>> Molpro-user mailing list<br>>> <a ymailto="mailto:Molpro-user@molpro.net" href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a> <mailto:<a ymailto="mailto:Molpro-user@molpro.net" href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a>><br>>> <a href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a><br>><br>><br>><br>><br>><br>> _______________________________________________<br>> Molpro-user mailing list<br>> <a
ymailto="mailto:Molpro-user@molpro.net" href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>> <a href="http://www.molpro.net/mailman/listinfo/molpro-user" target="_blank">http://www.molpro.net/mailman/listinfo/molpro-user</a><br>><br><br><br></div> </div> </div> </div></body></html>