<div dir="ltr">Nick,<div><br></div><div>I looked at your account and you have not yet entered a sysid for the machine where you are planning to run Molpro, please login to the website and enter the sysid, you can then download the token file and install it where the empty one is currently.</div><div><br></div><div>Best wishes,</div><div><br></div><div>Andy</div></div><div class="gmail_extra"><br><div class="gmail_quote">On 8 February 2016 at 10:17, Greeves, Nick <span dir="ltr"><<a href="mailto:ngreeves@liverpool.ac.uk" target="_blank">ngreeves@liverpool.ac.uk</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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Dear All,
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<div>I am taking my first steps with Molpro on an iMac. I downloaded molprop_2015_1_darwin_x86_64_i8 (I hope this is the appropriate version).
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<div style="margin:0px"><font face="Helvetica" style="color:rgb(0,0,0);font-variant:normal;letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;line-height:normal">I
was able to run the installation script <a href="http://molpro-mpp-2015.1.0_trial.darwin_x86_64.sh" target="_blank">molpro-mpp-2015.1.0_trial.darwin_x86_64.sh</a> using sudo and entered my username and password. I was encouraged by the message "</font>Token sucessfully downloaded and installed”.</div>
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<font face="Helvetica" style="font-variant:normal;line-height:normal">However when I try to run Molpro, I get errors suggesting this is a problem with the .token file. (see below)</font></div>
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<div style="margin:0px"><font face="Helvetica" style="color:rgb(0,0,0);font-variant:normal;letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;line-height:normal">I
found .token here </font>/usr/local/molpro/molprop_2015_1_darwin_x86_64_i8/lib/.token but it appears to be an empty file. Do I need to regenerate the .token and where should it reside?</div>
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<font face="Helvetica" style="font-variant:normal;line-height:normal">I hope someone can advise what I am doing wrong and how to fix it.</font></div>
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<font face="Helvetica" size="3" style="font-style:normal;font-variant:normal;font-weight:normal;font-size:12px;line-height:normal;font-family:Helvetica">Best regards</font></div>
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<font face="Helvetica" size="3" style="font-style:normal;font-variant:normal;font-weight:normal;font-size:12px;line-height:normal;font-family:Helvetica">Nick</font></div>
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<font face="Helvetica" size="3" style="font-style:normal;font-variant:normal;font-weight:normal;font-size:12px;line-height:normal;font-family:Helvetica">-- </font></div>
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<font face="Helvetica" size="3" style="font-style:normal;font-variant:normal;font-weight:normal;font-size:12px;line-height:normal;font-family:Helvetica">Nick Greeves <span> </span> via
OS X Mail</font></div>
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<font face="Helvetica" size="3" style="font-style:normal;font-variant:normal;font-weight:normal;font-size:12px;line-height:normal;font-family:Helvetica">Director of Teaching and Learning</font></div>
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<font face="Helvetica" size="3" style="font-style:normal;font-variant:normal;font-weight:normal;font-size:12px;line-height:normal;font-family:Helvetica">Department of Chemistry </font></div>
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<font face="Helvetica" size="3" style="font-style:normal;font-variant:normal;font-weight:normal;font-size:12px;line-height:normal;font-family:Helvetica">University of Liverpool </font></div>
<div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;margin:0px">
<font face="Helvetica" size="3" style="font-style:normal;font-variant:normal;font-weight:normal;font-size:12px;line-height:normal;font-family:Helvetica">Donnan and Robert Robinson Laboratories </font></div>
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<font face="Helvetica" size="3" style="font-style:normal;font-variant:normal;font-weight:normal;font-size:12px;line-height:normal;font-family:Helvetica">Crown Street, LIVERPOOL L69 7ZD U.K. </font></div>
<div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;margin:0px">
<font face="Helvetica" size="3" style="font-style:normal;font-variant:normal;font-weight:normal;font-size:12px;line-height:normal;font-family:Helvetica">Email address: <a href="mailto:ngreeves@liverpool.ac.uk" target="_blank">ngreeves@liverpool.ac.uk</a></font></div>
<div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;margin:0px">
<font face="Helvetica" size="3" style="font-style:normal;font-variant:normal;font-weight:normal;font-size:12px;line-height:normal;font-family:Helvetica">WWW Pages: <a href="http://www.chemtube3d.com" target="_blank">http://www.chemtube3d.com</a> </font></div>
<div style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;text-transform:none;white-space:normal;word-spacing:0px;margin:0px">
<font face="Helvetica" size="3" style="font-style:normal;font-variant:normal;font-weight:normal;font-size:12px;line-height:normal;font-family:Helvetica">Tel: +44 (0)151-794-3506 (3500 secretary)</font></div>
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<font face="Helvetica" size="3" style="font-style:normal;font-variant:normal;font-weight:normal;font-size:12px;line-height:normal;font-family:Helvetica">Dept Fax: <a href="tel:%2B44%20%280%29151-794-3588" value="+441517943588" target="_blank">+44 (0)151-794-3588</a></font></div>
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ngmac:/ ngreeves$ /usr/local/molpro/molprop_2015_1_darwin_x86_64_i8/bin/molpro /Users/ngreeves/Desktop/ibo000.inp &</div>
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[1] 33412</div>
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ngmac:/ ngreeves$ ? Error</div>
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? process_options</div>
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? The problem occurs in unable to determine molpro_key</div>
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<error type="Error" location="unable to determine molpro_key"</div>
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message="process_options"/></div>
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<stm:metadataList></div>
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<stm:metadata name="dc:date" content="2016-02-08T09:11:52-00:00"/></div>
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<stm:metadata name="dc:creator" content="ngreeves"/></div>
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<stm:metadata name="cmlm:insilico" content="Molpro"/></div>
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</stm:metadataList></div>
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<platform></div>
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<licence id="unknown"/></div>
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<parallel processes="1" nodes="1" all_processes="1" openmp="0"/></div>
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<machine hostname="" architecture=""></div>
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<sysinfo name="cpu MHz" content="4000.000000"/></div>
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<sysinfo name="MemTotal" content="17179869 kB"/></div>
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<sysinfo name="vendor_id" content="GenuineIntel"/></div>
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<sysinfo name="cpu family" content="6"/></div>
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<sysinfo name="model name" content="Intel(R) Core(TM) i7-4790K CPU @ 4.00GHz"/></div>
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<sysinfo name="flags"</div>
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content="FPU VME DE PSE TSC MSR PAE MCE CX8 APIC SEP MTRR PGE MCA CMOV PAT PSE36 CLFSH DS ACPI MMX FXSR SSE SSE2 SS HTT TM PBE SSE3 PCLMULQDQ DTES64 MON DSCPL VMX EST TM2 SSSE3 FMA CX16 TPR PDCM SSE4.1 SSE4.2 x2APIC MOVBE POPCNT AES PCID XSAVE OSXSAVE SEGLIM64
TSCTMR AVX1.0 RDRAND F16C"/></div>
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<sysinfo name="cache size" content="262 kB"/></div>
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<sysinfo name="ncpu" content="8"/></div>
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</machine></div>
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</platform></div>
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GLOBAL ERROR fehler on processor 0 </div>
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0:fehler:Received an Error in Communication</div>
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application called MPI_Abort(comm=0x84000000, 1) - process 0</div>
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All the best<span class="HOEnZb"><font color="#888888"><br>
Nick<br>
-- <br>
3D Organic Animations <a href="http://www.chemtube3d.com" target="_blank">http://www.chemtube3d.com</a><br>
Tel: +44 (0)151-794-3506 (3500 secretary)<br>
<br>
</font></span></div>
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