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<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Running a 686 atoms system on a single CPU core might exceed the available memory and cause an out-of-memory from the system.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">M.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>On Behalf Of </b>Peiyao Wu<br>
<b>Sent:</b> Mittwoch, 17. Juli 2019 16:31<br>
<b>To:</b> cp2k <...@googlegroups.com><br>
<b>Subject:</b> [CP2K:11982] Re: first principle MD in zeolite<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<p class="p1"><span class="apple-converted-space"><span style="font-family:"Arial",sans-serif">I'm running on a supercomputer in a research institute. I also added a line "LSD .TRUE." because it had an error of odd number of electrons. </span></span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"><span style="font-family:"Arial",sans-serif">The out put is this:</span></span><o:p></o:p></p>
<p class="p1"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">DBCSR| CPU Multiplication driver
</span><span class="apple-converted-space">
</span><span class="s1">BLAS</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">DBCSR| Multrec recursion limit</span><span class="apple-converted-space">
</span><span class="s1">512</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">DBCSR| Multiplication stack size
</span><span class="apple-converted-space">
</span><span class="s1">1000</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">DBCSR| Maximum elements for images</span><span class="apple-converted-space">
</span><span class="s1">UNLIMITED</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">DBCSR| Multiplicative factor virtual images
</span><span class="apple-converted-space"> </span>
<span class="s1">1</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">DBCSR| Use multiplication densification
</span><span class="apple-converted-space"> </span>
<span class="s1">T</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">DBCSR| Multiplication size stacks
</span><span class="apple-converted-space">
</span><span class="s1">3</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">DBCSR| Number of 3D layers
</span><span class="apple-converted-space">
</span><span class="s1">SINGLE</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">DBCSR| Use MPI memory allocation</span><span class="apple-converted-space">
</span><span class="s1">T</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">DBCSR| Use RMA algorithm</span><span class="apple-converted-space">
</span><span class="s1">F</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">DBCSR| Use Communication thread
</span><span class="apple-converted-space">
</span><span class="s1">T</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">DBCSR| Communication thread load
</span><span class="apple-converted-space">
</span><span class="s1">87</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">**** **** ******</span><span class="apple-converted-space">
</span><span class="s1">**</span><span class="apple-converted-space"> </span><span class="s1">PROGRAM STARTED AT
</span><span class="apple-converted-space"> </span><span class="s1">2019-07-17 09:18:47.903</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">***** ** ***</span><span class="apple-converted-space">
</span><span class="s1">*** ** </span><span class="apple-converted-space"> </span>
<span class="s1">PROGRAM STARTED ON</span><span class="apple-converted-space">
</span><span class="s1">ln0006</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">**</span><span class="apple-converted-space">
</span><span class="s1">**** </span><span class="apple-converted-space"> </span>
<span class="s1">******</span><span class="apple-converted-space"> </span><span class="s1">PROGRAM STARTED BY
</span><span class="apple-converted-space"> </span>
<span class="s1">pwu</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">***** **</span><span class="apple-converted-space">
</span><span class="s1">** ** ** </span><span class="apple-converted-space"> </span>
<span class="s1">PROGRAM PROCESS ID</span><span class="apple-converted-space">
</span><span class="s1">3398</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">**** **</span><span class="apple-converted-space">
</span><span class="s1">*******</span><span class="apple-converted-space"> </span>
<span class="s1">**</span><span class="apple-converted-space"> </span><span class="s1">PROGRAM STARTED IN /panfs/roc/groups/12/siepmann/pwu/tes</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space">
</span><span class="s1">t-cp2k/BCR-10-4-NPT</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">CP2K| version string:</span><span class="apple-converted-space">
</span><span class="s1">CP2K version 7.0 (Development Version)</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">CP2K| source code revision number:</span><span class="apple-converted-space">
</span><span class="s1">git:a55c4e4</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">CP2K| cp2kflags: fftw3 parallel mpi3 scalapack</span><span class="apple-converted-space"> </span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">CP2K| is freely available from</span><span class="apple-converted-space">
</span><span class="s1"><a href="https://www.cp2k.org/">https://www.cp2k.org/</a></span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">CP2K| Program compiled at</span><span class="apple-converted-space">
</span><span class="s1">Fri Jul 12 17:38:01 CDT 2019</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">CP2K| Program compiled on</span><span class="apple-converted-space">
</span><span class="s1">ln0004</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">CP2K| Program compiled for
</span><span class="apple-converted-space"> </span>
<span class="s1">Linux-x86-64-intel</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">CP2K| Data directory path
</span><span class="apple-converted-space"> </span><span class="s1">/panfs/roc/groups/12/siepmann/pwu/cp2k/data</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">CP2K| Input file name</span><span class="apple-converted-space">
</span><span class="s1">md.inp</span><o:p></o:p></p>
<p class="p2"><span class="s1"> </span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">GLOBAL| Force Environment number</span><span class="apple-converted-space">
</span><span class="s1">1</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">GLOBAL| Basis set file name</span><span class="apple-converted-space">
</span><span class="s1">/home/siepmann/pwu/cp2k/data/BASIS_MOLOP</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">GLOBAL| Potential file name</span><span class="apple-converted-space">
</span><span class="s1">/home/siepmann/pwu/cp2k/data/GTH_POTENTI</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">GLOBAL| MM Potential file name
</span><span class="apple-converted-space"> </span>
<span class="s1">MM_POTENTIAL</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">GLOBAL| Coordinate file name</span><span class="apple-converted-space">
</span><span class="s1">__STD_INPUT__</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">GLOBAL| Method name</span><span class="apple-converted-space">
</span><span class="s1">CP2K</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">GLOBAL| Project name</span><span class="apple-converted-space">
</span><span class="s1">MOF</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">GLOBAL| Preferred FFT library
</span><span class="apple-converted-space">
</span><span class="s1">FFTW3</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">GLOBAL| Preferred diagonalization lib.
</span><span class="apple-converted-space"> </span>
<span class="s1">SL</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">GLOBAL| Run type
</span><span class="apple-converted-space">
</span><span class="s1">MD</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">GLOBAL| All-to-all communication in single precision</span><span class="apple-converted-space">
</span><span class="s1">F</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">GLOBAL| FFTs using library dependent lengths</span><span class="apple-converted-space">
</span><span class="s1">F</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">GLOBAL| Global print level</span><span class="apple-converted-space">
</span><span class="s1">LOW</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">GLOBAL| MPI I/O enabled
</span><span class="apple-converted-space">
</span><span class="s1">T</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">GLOBAL| Total number of message passing processes
</span><span class="apple-converted-space"> </span><span class="s1">1</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">GLOBAL| Number of threads for this process</span><span class="apple-converted-space">
</span><span class="s1">1</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">GLOBAL| This output is from process
</span><span class="apple-converted-space">
</span><span class="s1">0</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">GLOBAL| CPU model name</span><span class="apple-converted-space">
</span><span class="s1">Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">MEMORY| system memory details [Kb]</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">MEMORY|</span><span class="apple-converted-space">
</span><span class="s1">rank 0 </span><span class="apple-converted-space">
</span><span class="s1">min </span><span class="apple-converted-space"> </span>
<span class="s1">max </span><span class="apple-converted-space"> </span><span class="s1">average</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">MEMORY| MemTotal
</span><span class="apple-converted-space"> </span><span class="s1">65670968</span><span class="apple-converted-space">
</span><span class="s1">65670968</span><span class="apple-converted-space"> </span>
<span class="s1">65670968</span><span class="apple-converted-space"> </span>
<span class="s1">65670968</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">MEMORY| MemFree
</span><span class="apple-converted-space"> </span><span class="s1">4173760
</span><span class="apple-converted-space"> </span><span class="s1">4173760 </span>
<span class="apple-converted-space"> </span><span class="s1">4173760 </span>
<span class="apple-converted-space"> </span><span class="s1">4173760</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">MEMORY| Buffers</span><span class="apple-converted-space">
</span><span class="s1">4220</span><span class="apple-converted-space"> </span>
<span class="s1">4220</span><span class="apple-converted-space"> </span>
<span class="s1">4220</span><span class="apple-converted-space"> </span>
<span class="s1">4220</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">MEMORY| Cached
</span><span class="apple-converted-space"> </span><span class="s1">56787252</span><span class="apple-converted-space">
</span><span class="s1">56787252</span><span class="apple-converted-space"> </span>
<span class="s1">56787252</span><span class="apple-converted-space"> </span>
<span class="s1">56787252</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">MEMORY| Slab</span><span class="apple-converted-space">
</span><span class="s1">1140136 </span><span class="apple-converted-space"> </span>
<span class="s1">1140136 </span><span class="apple-converted-space"> </span>
<span class="s1">1140136 </span><span class="apple-converted-space"> </span>
<span class="s1">1140136</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">MEMORY| SReclaimable
</span><span class="apple-converted-space"> </span><span class="s1">893684</span><span class="apple-converted-space">
</span><span class="s1">893684</span><span class="apple-converted-space"> </span>
<span class="s1">893684</span><span class="apple-converted-space"> </span>
<span class="s1">893684</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">MEMORY| MemLikelyFree</span><span class="apple-converted-space">
</span><span class="s1">61858916</span><span class="apple-converted-space"> </span>
<span class="s1">61858916</span><span class="apple-converted-space"> </span>
<span class="s1">61858916</span><span class="apple-converted-space"> </span>
<span class="s1">61858916</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p2"><span class="s1"> </span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">GENERATE|</span><span class="apple-converted-space">
</span><span class="s1">Preliminary Number of Bonds generated: </span><span class="apple-converted-space">
</span><span class="s1">0</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">GENERATE|</span><span class="apple-converted-space">
</span><span class="s1">Achieved consistency in connectivity generation.</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">*******************************************************************************</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">*******************************************************************************</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">** </span>
<span class="apple-converted-space">
</span><span class="s1">**</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">** </span>
<span class="apple-converted-space"> </span><span class="s1">##### </span><span class="apple-converted-space">
</span><span class="s1">##</span><span class="apple-converted-space">
</span><span class="s1">##</span><span class="apple-converted-space">
</span><span class="s1">**</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">**</span><span class="apple-converted-space">
</span><span class="s1">## </span><span class="apple-converted-space"> </span><span class="s1">##</span><span class="apple-converted-space">
</span><span class="s1">##</span><span class="apple-converted-space"> </span>
<span class="s1">##</span><span class="apple-converted-space"> </span>
<span class="s1">##</span><span class="apple-converted-space">
</span><span class="s1">**</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">** </span>
<span class="apple-converted-space"> </span><span class="s1">## </span><span class="apple-converted-space">
</span><span class="s1">## </span><span class="apple-converted-space">
</span><span class="s1">##</span><span class="apple-converted-space"> </span>
<span class="s1">######</span><span class="apple-converted-space">
</span><span class="s1">**</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">** </span>
<span class="apple-converted-space"> </span><span class="s1">## </span><span class="apple-converted-space">
</span><span class="s1">##</span><span class="apple-converted-space"> </span><span class="s1">##
</span><span class="apple-converted-space"> </span><span class="s1">##</span><span class="apple-converted-space">
</span><span class="s1">## </span><span class="apple-converted-space"> </span><span class="s1">#####</span><span class="apple-converted-space">
</span><span class="s1">##</span><span class="apple-converted-space"> </span><span class="s1">##
</span><span class="apple-converted-space"> </span><span class="s1">#### </span>
<span class="apple-converted-space"> </span><span class="s1">##</span><span class="apple-converted-space">
</span><span class="s1">#####</span><span class="apple-converted-space"> </span>
<span class="s1">#####</span><span class="apple-converted-space"> </span><span class="s1">**</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">** </span>
<span class="apple-converted-space"> </span><span class="s1">## </span><span class="apple-converted-space">
</span><span class="s1">##</span><span class="apple-converted-space"> </span><span class="s1">##
</span><span class="apple-converted-space"> </span><span class="s1">##</span><span class="apple-converted-space">
</span><span class="s1">##</span><span class="apple-converted-space"> </span><span class="s1">##</span><span class="apple-converted-space">
</span><span class="s1">## ## </span><span class="apple-converted-space"> </span>
<span class="s1">##</span><span class="apple-converted-space"> </span><span class="s1">##
</span><span class="apple-converted-space"> </span><span class="s1">## </span><span class="apple-converted-space">
</span><span class="s1">##</span><span class="apple-converted-space"> </span><span class="s1">##
</span><span class="apple-converted-space"> </span><span class="s1">## </span><span class="apple-converted-space">
</span><span class="s1">**</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">** </span>
<span class="apple-converted-space"> </span><span class="s1">##</span><span class="apple-converted-space">
</span><span class="s1">## ##</span><span class="apple-converted-space"> </span>
<span class="s1">## </span><span class="apple-converted-space"> </span><span class="s1">##</span><span class="apple-converted-space">
</span><span class="s1">##</span><span class="apple-converted-space"> </span><span class="s1">##</span><span class="apple-converted-space">
</span><span class="s1">#### </span><span class="apple-converted-space"> </span>
<span class="s1">###</span><span class="apple-converted-space"> </span><span class="s1">##
</span><span class="apple-converted-space"> </span><span class="s1">###### </span>
<span class="apple-converted-space"> </span><span class="s1">######</span><span class="apple-converted-space">
</span><span class="s1">**</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">**</span><span class="apple-converted-space">
</span><span class="s1">##</span><span class="apple-converted-space"> </span><span class="s1">###
</span><span class="apple-converted-space"> </span><span class="s1">## </span><span class="apple-converted-space">
</span><span class="s1">##</span><span class="apple-converted-space"> </span><span class="s1">##</span><span class="apple-converted-space">
</span><span class="s1">##</span><span class="apple-converted-space"> </span>
<span class="s1">## ##</span><span class="apple-converted-space"> </span><span class="s1">##
</span><span class="apple-converted-space"> </span><span class="s1">## </span><span class="apple-converted-space">
</span><span class="s1">## </span><span class="apple-converted-space"> </span>
<span class="s1">##</span><span class="apple-converted-space"> </span><span class="s1">**</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">** </span>
<span class="apple-converted-space"> </span><span class="s1">####### </span><span class="apple-converted-space">
</span><span class="s1">##### </span><span class="apple-converted-space"> </span>
<span class="s1">## </span><span class="apple-converted-space"> </span><span class="s1">#####</span><span class="apple-converted-space">
</span><span class="s1">##</span><span class="apple-converted-space"> </span><span class="s1">##</span><span class="apple-converted-space">
</span><span class="s1">####</span><span class="apple-converted-space"> </span>
<span class="s1">##</span><span class="apple-converted-space"> </span><span class="s1">#####
</span><span class="apple-converted-space"> </span><span class="s1">##</span><span class="apple-converted-space">
</span><span class="s1">**</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">** </span>
<span class="apple-converted-space"> </span><span class="s1">##</span><span class="apple-converted-space">
</span><span class="s1">##</span><span class="apple-converted-space"> </span>
<span class="s1">**</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">** </span>
<span class="apple-converted-space">
</span><span class="s1">**</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">**</span><span class="apple-converted-space">
</span><span class="s1">... make the atoms dance </span><span class="apple-converted-space">
</span><span class="s1">**</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">** </span>
<span class="apple-converted-space">
</span><span class="s1">**</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">**</span><span class="apple-converted-space">
</span><span class="s1">Copyright (C) by CP2K developers group (2000 - 2019) </span>
<span class="apple-converted-space"> </span><span class="s1">**</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">** </span>
<span class="apple-converted-space">
</span><span class="s1">**</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">*******************************************************************************</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">TOTAL NUMBERS AND MAXIMUM NUMBERS</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Total number of</span><span class="apple-converted-space">
</span><span class="s1">- Atomic kinds: </span><span class="apple-converted-space">
</span><span class="s1">5</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">- Atoms:</span><span class="apple-converted-space">
</span><span class="s1">686</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">- Shell sets: </span><span class="apple-converted-space">
</span><span class="s1">686</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">- Shells:</span><span class="apple-converted-space">
</span><span class="s1">3467</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">- Primitive Cartesian functions: </span><span class="apple-converted-space">
</span><span class="s1">3276</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">- Cartesian basis functions: </span><span class="apple-converted-space">
</span><span class="s1">9641</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">- Spherical basis functions: </span><span class="apple-converted-space">
</span><span class="s1">8955</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Maximum angular momentum of- Orbital basis functions:</span><span class="apple-converted-space">
</span><span class="s1">2</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">- Local part of the GTH pseudopotential:</span><span class="apple-converted-space">
</span><span class="s1">2</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">- Non-local part of the GTH pseudopotential:</span><span class="apple-converted-space">
</span><span class="s1">3</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">SCF PARAMETERS
</span><span class="apple-converted-space"> </span><span class="s1">Density guess:</span><span class="apple-converted-space">
</span><span class="s1">ATOMIC</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">--------------------------------------------------------</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">max_scf:</span><span class="apple-converted-space">
</span><span class="s1">20</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">max_scf_history: </span><span class="apple-converted-space">
</span><span class="s1">0</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">max_diis:</span><span class="apple-converted-space">
</span><span class="s1">4</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">--------------------------------------------------------</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">eps_scf:</span><span class="apple-converted-space">
</span><span class="s1">1.00E-06</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">eps_scf_history:</span><span class="apple-converted-space">
</span><span class="s1">0.00E+00</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">eps_diis: </span><span class="apple-converted-space">
</span><span class="s1">1.00E-01</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">eps_eigval: </span><span class="apple-converted-space">
</span><span class="s1">1.00E-05</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">--------------------------------------------------------</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">level_shift [a.u.]: </span><span class="apple-converted-space">
</span><span class="s1">0.00</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">--------------------------------------------------------</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">Outer loop SCF in use</span><span class="apple-converted-space"> </span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">No variables optimised in outer loop</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">eps_scf </span><span class="apple-converted-space">
</span><span class="s1">1.00E-06</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">max_scf </span><span class="apple-converted-space">
</span><span class="s1">10</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">No outer loop optimization</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span>
<span class="s1">step_size </span><span class="apple-converted-space">
</span><span class="s1">5.00E-01</span><o:p></o:p></p>
<p class="p2"><span class="s1"> </span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">MD| Molecular Dynamics Protocol</span><span class="apple-converted-space"> </span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">MD| Ensemble Type
</span><span class="apple-converted-space">
</span><span class="s1">NVT</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">MD| Number of Time Steps</span><span class="apple-converted-space">
</span><span class="s1">100</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">MD| Time Step [fs]
</span><span class="apple-converted-space">
</span><span class="s1">0.50</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">MD| Temperature [K]
</span><span class="apple-converted-space">
</span><span class="s1">77.00</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">MD| Temperature tolerance [K]</span><span class="apple-converted-space">
</span><span class="s1">0.00</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">MD| Print MD information every</span><span class="apple-converted-space">
</span><span class="s1">1 step(s)</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">MD| File type
</span><span class="apple-converted-space"> </span><span class="s1">Print frequency[steps]
</span><span class="apple-converted-space"> </span><span class="s1">File names</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">MD| Coordinates</span><span class="apple-converted-space">
</span><span class="s1">1</span><span class="apple-converted-space">
</span><span class="s1">MOF-pos-1.xyz</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">MD| Velocities
</span><span class="apple-converted-space"> </span><span class="s1">1</span><span class="apple-converted-space">
</span><span class="s1">MOF-vel-1.xyz</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">MD| Energies
</span><span class="apple-converted-space"> </span><span class="s1">1
</span><span class="apple-converted-space">
</span><span class="s1">MOF-1.ener</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">MD| Dump
</span><span class="apple-converted-space"> </span><span class="s1">1</span><span class="apple-converted-space">
</span><span class="s1">MOF-1.restart</span><o:p></o:p></p>
<p class="p2"><span class="s1"> </span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">ROT| Rotational Analysis Info</span><span class="apple-converted-space"> </span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">ROT| Principal axes and moments of inertia in atomic units:</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">ROT|</span><span class="apple-converted-space">
</span><span class="s1">1 </span><span class="apple-converted-space">
</span><span class="s1">2 </span><span class="apple-converted-space">
</span><span class="s1">3</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">ROT| EIGENVALUES</span><span class="apple-converted-space">
</span><span class="s1">0.865428622E+10 </span><span class="apple-converted-space">
</span><span class="s1">0.875228727E+10 </span><span class="apple-converted-space">
</span><span class="s1">0.934185610E+10</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">ROT|</span><span class="apple-converted-space">
</span><span class="s1">X </span><span class="apple-converted-space">
</span><span class="s1">0.811895120 </span><span class="apple-converted-space">
</span><span class="s1">0.355981637 </span><span class="apple-converted-space">
</span><span class="s1">0.462713073</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">ROT|</span><span class="apple-converted-space">
</span><span class="s1">Y</span><span class="apple-converted-space">
</span><span class="s1">-0.583698550 </span><span class="apple-converted-space">
</span><span class="s1">0.479959905 </span><span class="apple-converted-space">
</span><span class="s1">0.654930907</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">ROT|</span><span class="apple-converted-space">
</span><span class="s1">Z </span><span class="apple-converted-space">
</span><span class="s1">0.011059654</span><span class="apple-converted-space">
</span><span class="s1">-0.801820157 </span><span class="apple-converted-space">
</span><span class="s1">0.597463070</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">ROT| Number of Rotovibrational vectors:
</span><span class="apple-converted-space"> </span><span class="s1">6</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Calculation of degrees of freedom</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space">
</span><span class="s1">Number of atoms: </span><span class="apple-converted-space">
</span><span class="s1">686</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space">
</span><span class="s1">Number of Intramolecular constraints: </span><span class="apple-converted-space">
</span><span class="s1">0</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space">
</span><span class="s1">Number of Intermolecular constraints: </span><span class="apple-converted-space">
</span><span class="s1">0</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space">
</span><span class="s1">Invariants(translation + rotations): </span><span class="apple-converted-space">
</span><span class="s1">0</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space">
</span><span class="s1">Degrees of freedom:</span><span class="apple-converted-space">
</span><span class="s1">2058</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Restraints Information</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space">
</span><span class="s1">Number of Intramolecular restraints: </span><span class="apple-converted-space">
</span><span class="s1">0</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space">
</span><span class="s1">Number of Intermolecular restraints: </span><span class="apple-converted-space">
</span><span class="s1">0</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">THERMOSTAT| Thermostat Info for PARTICLES</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">THERMOSTAT| Type of thermostat
</span><span class="apple-converted-space"> </span><span class="s1">Nose-Hoover-Chains</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">THERMOSTAT| Nose-Hoover-Chain length</span><span class="apple-converted-space">
</span><span class="s1">3</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">THERMOSTAT| Nose-Hoover-Chain time constant [</span><span class="apple-converted-space">
</span><span class="s1">fs]</span><span class="apple-converted-space">
</span><span class="s1">33.36</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">THERMOSTAT| Order of Yoshida integrator
</span><span class="apple-converted-space"> </span>
<span class="s1">3</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">THERMOSTAT| Number of multiple time steps
</span><span class="apple-converted-space"> </span>
<span class="s1">2</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">THERMOSTAT| Initial Potential Energy
</span><span class="apple-converted-space"> </span>
<span class="s1">0.000000</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">THERMOSTAT| Initial Kinetic Energy
</span><span class="apple-converted-space"> </span>
<span class="s1">0.250916</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">THERMOSTAT| End of Thermostat Info for PARTICLES</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">************************** Velocities initialization **************************</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Initial Temperature
</span><span class="apple-converted-space">
</span><span class="s1">77.00 K</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">COM velocity:
</span><span class="apple-converted-space"> </span><span class="s1">-0.000000000000
</span><span class="apple-converted-space"> </span><span class="s1">-0.000000000000
</span><span class="apple-converted-space"> </span><span class="s1">-0.000000000000</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">*******************************************************************************</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Spin 1</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Number of electrons:
</span><span class="apple-converted-space">
</span><span class="s1">1868</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Number of occupied orbitals:
</span><span class="apple-converted-space">
</span><span class="s1">1868</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Number of molecular orbitals:</span><span class="apple-converted-space">
</span><span class="s1">1868</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Spin 2</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Number of electrons:
</span><span class="apple-converted-space">
</span><span class="s1">1867</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Number of occupied orbitals:
</span><span class="apple-converted-space">
</span><span class="s1">1867</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Number of molecular orbitals:</span><span class="apple-converted-space">
</span><span class="s1">1867</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Number of orbital functions:
</span><span class="apple-converted-space">
</span><span class="s1">8955</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Number of independent orbital functions:
</span><span class="apple-converted-space"> </span>
<span class="s1">8955</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Extrapolation method: initial_guess</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">SCF WAVEFUNCTION OPTIMIZATION</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">----------------------------------- OT ---------------------------------------</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Minimizer</span><span class="apple-converted-space">
</span><span class="s1">: DIIS</span><span class="apple-converted-space">
</span><span class="s1">: direct inversion</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space">
</span><span class="s1">in the iterative subspace</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space">
</span><span class="s1">using </span><span class="apple-converted-space"> </span>
<span class="s1">7 DIIS vectors</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space">
</span><span class="s1">safer DIIS on</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Preconditioner : FULL_KINETIC</span><span class="apple-converted-space">
</span><span class="s1">: inversion of T + eS</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Precond_solver : DEFAULT</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">stepsize
</span><span class="apple-converted-space"> </span><span class="s1">:</span><span class="apple-converted-space">
</span><span class="s1">0.15000000</span><span class="apple-converted-space">
</span><span class="s1">energy_gap </span><span class="apple-converted-space">
</span><span class="s1">:</span><span class="apple-converted-space"> </span><span class="s1">0.20000000</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">eps_taylor
</span><span class="apple-converted-space"> </span><span class="s1">: </span><span class="apple-converted-space">
</span><span class="s1">0.10000E-15</span><span class="apple-converted-space">
</span><span class="s1">max_taylor </span><span class="apple-converted-space">
</span><span class="s1">: </span><span class="apple-converted-space"> </span>
<span class="s1">4</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">----------------------------------- OT ---------------------------------------</span><o:p></o:p></p>
<p class="p2"><o:p> </o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">Step </span>
<span class="apple-converted-space"> </span><span class="s1">Update method</span><span class="apple-converted-space">
</span><span class="s1">Time</span><span class="apple-converted-space"> </span>
<span class="s1">Convergence </span><span class="apple-converted-space"> </span>
<span class="s1">Total energy</span><span class="apple-converted-space"> </span>
<span class="s1">Change</span><o:p></o:p></p>
<p class="p1"><span class="apple-converted-space"> </span><span class="s1">------------------------------------------------------------------------------</span><o:p></o:p></p>
<p class="p1"><span class="s1">Killed</span><o:p></o:p></p>
<p class="p1"><o:p> </o:p></p>
<p class="p1"><o:p> </o:p></p>
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