<div dir="ltr">That's correct. Thanks!<br><br>On Wednesday, July 17, 2019 at 10:04:36 AM UTC-5, Matthias Krack wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">
<div lang="EN-US" link="blue" vlink="purple">
<div>
<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.</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">M.</span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </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"> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="_XUqgVREAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a> <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="_XUqgVREAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>>
<b>On Behalf Of </b>Peiyao Wu<br>
<b>Sent:</b> Mittwoch, 17. Juli 2019 16:31<br>
<b>To:</b> cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="_XUqgVREAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>><br>
<b>Subject:</b> [CP2K:11982] Re: first principle MD in zeolite</span></p>
<p class="MsoNormal"> </p>
<div>
<p><span><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></p>
<p><span><span style="font-family:"Arial",sans-serif">The out put is this:</span></span></p>
<p> </p>
<p><span> </span><span>DBCSR| CPU Multiplication driver
</span><span>
</span><span>BLAS</span></p>
<p><span> </span><span>DBCSR| Multrec recursion limit</span><span>
</span><span>512</span></p>
<p><span> </span><span>DBCSR| Multiplication stack size
</span><span>
</span><span>1000</span></p>
<p><span> </span><span>DBCSR| Maximum elements for images</span><span>
</span><span>UNLIMITED</span></p>
<p><span> </span><span>DBCSR| Multiplicative factor virtual images
</span><span> </span>
<span>1</span></p>
<p><span> </span><span>DBCSR| Use multiplication densification
</span><span> </span>
<span>T</span></p>
<p><span> </span><span>DBCSR| Multiplication size stacks
</span><span>
</span><span>3</span></p>
<p><span> </span><span>DBCSR| Number of 3D layers
</span><span>
</span><span>SINGLE</span></p>
<p><span> </span><span>DBCSR| Use MPI memory allocation</span><span>
</span><span>T</span></p>
<p><span> </span><span>DBCSR| Use RMA algorithm</span><span>
</span><span>F</span></p>
<p><span> </span><span>DBCSR| Use Communication thread
</span><span>
</span><span>T</span></p>
<p><span> </span><span>DBCSR| Communication thread load
</span><span>
</span><span>87</span></p>
<p> </p>
<p> </p>
<p><span> </span><span>**** **** ******</span><span>
</span><span>**</span><span> </span><span>PROGRAM STARTED AT
</span><span> </span><span>2019-07-17 09:18:47.903</span></p>
<p><span> </span><span>***** ** ***</span><span>
</span><span>*** ** </span><span> </span>
<span>PROGRAM STARTED ON</span><span>
</span><span>ln0006</span></p>
<p><span> </span><span>**</span><span>
</span><span>**** </span><span> </span>
<span>******</span><span> </span><span>PROGRAM STARTED BY
</span><span> </span>
<span>pwu</span></p>
<p><span> </span><span>***** **</span><span>
</span><span>** ** ** </span><span> </span>
<span>PROGRAM PROCESS ID</span><span>
</span><span>3398</span></p>
<p><span> </span><span>**** **</span><span>
</span><span>*******</span><span> </span>
<span>**</span><span> </span><span>PROGRAM STARTED IN /panfs/roc/groups/12/siepmann/<wbr>pwu/tes</span></p>
<p><span>
</span><span>t-cp2k/BCR-10-4-NPT</span></p>
<p> </p>
<p><span> </span><span>CP2K| version string:</span><span>
</span><span>CP2K version 7.0 (Development Version)</span></p>
<p><span> </span><span>CP2K| source code revision number:</span><span>
</span><span>git:a55c4e4</span></p>
<p><span> </span><span>CP2K| cp2kflags: fftw3 parallel mpi3 scalapack</span><span> </span></p>
<p><span> </span><span>CP2K| is freely available from</span><span>
</span><span><a href="https://www.cp2k.org/" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGfVcO-N5NB7N3TAEnS5gfaeLhNAA';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGfVcO-N5NB7N3TAEnS5gfaeLhNAA';return true;">https://www.cp2k.org/</a></span></p>
<p><span> </span><span>CP2K| Program compiled at</span><span>
</span><span>Fri Jul 12 17:38:01 CDT 2019</span></p>
<p><span> </span><span>CP2K| Program compiled on</span><span>
</span><span>ln0004</span></p>
<p><span> </span><span>CP2K| Program compiled for
</span><span> </span>
<span>Linux-x86-64-intel</span></p>
<p><span> </span><span>CP2K| Data directory path
</span><span> </span><span>/panfs/roc/groups/12/siepmann/<wbr>pwu/cp2k/data</span></p>
<p><span> </span><span>CP2K| Input file name</span><span>
</span><span>md.inp</span></p>
<p><span> </span></p>
<p><span> </span><span>GLOBAL| Force Environment number</span><span>
</span><span>1</span></p>
<p><span> </span><span>GLOBAL| Basis set file name</span><span>
</span><span>/home/siepmann/pwu/cp2k/data/<wbr>BASIS_MOLOP</span></p>
<p><span> </span><span>GLOBAL| Potential file name</span><span>
</span><span>/home/siepmann/pwu/cp2k/data/<wbr>GTH_POTENTI</span></p>
<p><span> </span><span>GLOBAL| MM Potential file name
</span><span> </span>
<span>MM_POTENTIAL</span></p>
<p><span> </span><span>GLOBAL| Coordinate file name</span><span>
</span><span>__STD_INPUT__</span></p>
<p><span> </span><span>GLOBAL| Method name</span><span>
</span><span>CP2K</span></p>
<p><span> </span><span>GLOBAL| Project name</span><span>
</span><span>MOF</span></p>
<p><span> </span><span>GLOBAL| Preferred FFT library
</span><span>
</span><span>FFTW3</span></p>
<p><span> </span><span>GLOBAL| Preferred diagonalization lib.
</span><span> </span>
<span>SL</span></p>
<p><span> </span><span>GLOBAL| Run type
</span><span>
</span><span>MD</span></p>
<p><span> </span><span>GLOBAL| All-to-all communication in single precision</span><span>
</span><span>F</span></p>
<p><span> </span><span>GLOBAL| FFTs using library dependent lengths</span><span>
</span><span>F</span></p>
<p><span> </span><span>GLOBAL| Global print level</span><span>
</span><span>LOW</span></p>
<p><span> </span><span>GLOBAL| MPI I/O enabled
</span><span>
</span><span>T</span></p>
<p><span> </span><span>GLOBAL| Total number of message passing processes
</span><span> </span><span>1</span></p>
<p><span> </span><span>GLOBAL| Number of threads for this process</span><span>
</span><span>1</span></p>
<p><span> </span><span>GLOBAL| This output is from process
</span><span>
</span><span>0</span></p>
<p><span> </span><span>GLOBAL| CPU model name</span><span>
</span><span>Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz</span></p>
<p> </p>
<p><span> </span><span>MEMORY| system memory details [Kb]</span></p>
<p><span> </span><span>MEMORY|</span><span>
</span><span>rank 0 </span><span>
</span><span>min </span><span> </span>
<span>max </span><span> </span><span>average</span></p>
<p><span> </span><span>MEMORY| MemTotal
</span><span> </span><span>65670968</span><span>
</span><span>65670968</span><span> </span>
<span>65670968</span><span> </span>
<span>65670968</span></p>
<p><span> </span><span>MEMORY| MemFree
</span><span> </span><span>4173760
</span><span> </span><span>4173760 </span>
<span> </span><span>4173760 </span>
<span> </span><span>4173760</span></p>
<p><span> </span><span>MEMORY| Buffers</span><span>
</span><span>4220</span><span> </span>
<span>4220</span><span> </span>
<span>4220</span><span> </span>
<span>4220</span></p>
<p><span> </span><span>MEMORY| Cached
</span><span> </span><span>56787252</span><span>
</span><span>56787252</span><span> </span>
<span>56787252</span><span> </span>
<span>56787252</span></p>
<p><span> </span><span>MEMORY| Slab</span><span>
</span><span>1140136 </span><span> </span>
<span>1140136 </span><span> </span>
<span>1140136 </span><span> </span>
<span>1140136</span></p>
<p><span> </span><span>MEMORY| SReclaimable
</span><span> </span><span>893684</span><span>
</span><span>893684</span><span> </span>
<span>893684</span><span> </span>
<span>893684</span></p>
<p><span> </span><span>MEMORY| MemLikelyFree</span><span>
</span><span>61858916</span><span> </span>
<span>61858916</span><span> </span>
<span>61858916</span><span> </span>
<span>61858916</span></p>
<p> </p>
<p><span> </span></p>
<p><span> </span><span>GENERATE|</span><span>
</span><span>Preliminary Number of Bonds generated: </span><span>
</span><span>0</span></p>
<p><span> </span><span>GENERATE|</span><span>
</span><span>Achieved consistency in connectivity generation.</span></p>
<p> </p>
<p><span> </span><span>*****************************<wbr>******************************<wbr>********************</span></p>
<p><span> </span><span>*****************************<wbr>******************************<wbr>********************</span></p>
<p><span> </span><span>** </span>
<span>
</span><span>**</span></p>
<p><span> </span><span>** </span>
<span> </span><span>##### </span><span>
</span><span>##</span><span>
</span><span>##</span><span>
</span><span>**</span></p>
<p><span> </span><span>**</span><span>
</span><span>## </span><span> </span><span>##</span><span>
</span><span>##</span><span> </span>
<span>##</span><span> </span>
<span>##</span><span>
</span><span>**</span></p>
<p><span> </span><span>** </span>
<span> </span><span>## </span><span>
</span><span>## </span><span>
</span><span>##</span><span> </span>
<span>######</span><span>
</span><span>**</span></p>
<p><span> </span><span>** </span>
<span> </span><span>## </span><span>
</span><span>##</span><span> </span><span>##
</span><span> </span><span>##</span><span>
</span><span>## </span><span> </span><span>#####</span><span>
</span><span>##</span><span> </span><span>##
</span><span> </span><span>#### </span>
<span> </span><span>##</span><span>
</span><span>#####</span><span> </span>
<span>#####</span><span> </span><span>**</span></p>
<p><span> </span><span>** </span>
<span> </span><span>## </span><span>
</span><span>##</span><span> </span><span>##
</span><span> </span><span>##</span><span>
</span><span>##</span><span> </span><span>##</span><span>
</span><span>## ## </span><span> </span>
<span>##</span><span> </span><span>##
</span><span> </span><span>## </span><span>
</span><span>##</span><span> </span><span>##
</span><span> </span><span>## </span><span>
</span><span>**</span></p>
<p><span> </span><span>** </span>
<span> </span><span>##</span><span>
</span><span>## ##</span><span> </span>
<span>## </span><span> </span><span>##</span><span>
</span><span>##</span><span> </span><span>##</span><span>
</span><span>#### </span><span> </span>
<span>###</span><span> </span><span>##
</span><span> </span><span>###### </span>
<span> </span><span>######</span><span>
</span><span>**</span></p>
<p><span> </span><span>**</span><span>
</span><span>##</span><span> </span><span>###
</span><span> </span><span>## </span><span>
</span><span>##</span><span> </span><span>##</span><span>
</span><span>##</span><span> </span>
<span>## ##</span><span> </span><span>##
</span><span> </span><span>## </span><span>
</span><span>## </span><span> </span>
<span>##</span><span> </span><span>**</span></p>
<p><span> </span><span>** </span>
<span> </span><span>####### </span><span>
</span><span>##### </span><span> </span>
<span>## </span><span> </span><span>#####</span><span>
</span><span>##</span><span> </span><span>##</span><span>
</span><span>####</span><span> </span>
<span>##</span><span> </span><span>#####
</span><span> </span><span>##</span><span>
</span><span>**</span></p>
<p><span> </span><span>** </span>
<span> </span><span>##</span><span>
</span><span>##</span><span> </span>
<span>**</span></p>
<p><span> </span><span>** </span>
<span>
</span><span>**</span></p>
<p><span> </span><span>**</span><span>
</span><span>... make the atoms dance </span><span>
</span><span>**</span></p>
<p><span> </span><span>** </span>
<span>
</span><span>**</span></p>
<p><span> </span><span>**</span><span>
</span><span>Copyright (C) by CP2K developers group (2000 - 2019) </span>
<span> </span><span>**</span></p>
<p><span> </span><span>** </span>
<span>
</span><span>**</span></p>
<p><span> </span><span>*****************************<wbr>******************************<wbr>********************</span></p>
<p> </p>
<p> </p>
<p><span> </span><span>TOTAL NUMBERS AND MAXIMUM NUMBERS</span></p>
<p> </p>
<p><span> </span><span>Total number of</span><span>
</span><span>- Atomic kinds: </span><span>
</span><span>5</span></p>
<p><span> </span>
<span>- Atoms:</span><span>
</span><span>686</span></p>
<p><span> </span>
<span>- Shell sets: </span><span>
</span><span>686</span></p>
<p><span> </span>
<span>- Shells:</span><span>
</span><span>3467</span></p>
<p><span> </span>
<span>- Primitive Cartesian functions: </span><span>
</span><span>3276</span></p>
<p><span> </span>
<span>- Cartesian basis functions: </span><span>
</span><span>9641</span></p>
<p><span> </span>
<span>- Spherical basis functions: </span><span>
</span><span>8955</span></p>
<p> </p>
<p><span> </span><span>Maximum angular momentum of- Orbital basis functions:</span><span>
</span><span>2</span></p>
<p><span> </span>
<span>- Local part of the GTH pseudopotential:</span><span>
</span><span>2</span></p>
<p><span> </span>
<span>- Non-local part of the GTH pseudopotential:</span><span>
</span><span>3</span></p>
<p> </p>
<p> </p>
<p><span> </span><span>SCF PARAMETERS
</span><span> </span><span>Density guess:</span><span>
</span><span>ATOMIC</span></p>
<p><span> </span>
<span>------------------------------<wbr>--------------------------</span></p>
<p><span> </span>
<span>max_scf:</span><span>
</span><span>20</span></p>
<p><span> </span>
<span>max_scf_history: </span><span>
</span><span>0</span></p>
<p><span> </span>
<span>max_diis:</span><span>
</span><span>4</span></p>
<p><span> </span>
<span>------------------------------<wbr>--------------------------</span></p>
<p><span> </span>
<span>eps_scf:</span><span>
</span><span>1.00E-06</span></p>
<p><span> </span>
<span>eps_scf_history:</span><span>
</span><span>0.00E+00</span></p>
<p><span> </span>
<span>eps_diis: </span><span>
</span><span>1.00E-01</span></p>
<p><span> </span>
<span>eps_eigval: </span><span>
</span><span>1.00E-05</span></p>
<p><span> </span>
<span>------------------------------<wbr>--------------------------</span></p>
<p><span> </span>
<span>level_shift [a.u.]: </span><span>
</span><span>0.00</span></p>
<p><span> </span>
<span>------------------------------<wbr>--------------------------</span></p>
<p><span> </span>
<span>Outer loop SCF in use</span><span> </span></p>
<p><span> </span>
<span>No variables optimised in outer loop</span></p>
<p><span> </span>
<span>eps_scf </span><span>
</span><span>1.00E-06</span></p>
<p><span> </span>
<span>max_scf </span><span>
</span><span>10</span></p>
<p><span> </span>
<span>No outer loop optimization</span></p>
<p><span> </span>
<span>step_size </span><span>
</span><span>5.00E-01</span></p>
<p><span> </span></p>
<p><span> </span><span>MD| Molecular Dynamics Protocol</span><span> </span></p>
<p><span> </span><span>MD| Ensemble Type
</span><span>
</span><span>NVT</span></p>
<p><span> </span><span>MD| Number of Time Steps</span><span>
</span><span>100</span></p>
<p><span> </span><span>MD| Time Step [fs]
</span><span>
</span><span>0.50</span></p>
<p><span> </span><span>MD| Temperature [K]
</span><span>
</span><span>77.00</span></p>
<p><span> </span><span>MD| Temperature tolerance [K]</span><span>
</span><span>0.00</span></p>
<p><span> </span><span>MD| Print MD information every</span><span>
</span><span>1 step(s)</span></p>
<p><span> </span><span>MD| File type
</span><span> </span><span>Print frequency[steps]
</span><span> </span><span>File names</span></p>
<p><span> </span><span>MD| Coordinates</span><span>
</span><span>1</span><span>
</span><span>MOF-pos-1.xyz</span></p>
<p><span> </span><span>MD| Velocities
</span><span> </span><span>1</span><span>
</span><span>MOF-vel-1.xyz</span></p>
<p><span> </span><span>MD| Energies
</span><span> </span><span>1
</span><span>
</span><span>MOF-1.ener</span></p>
<p><span> </span><span>MD| Dump
</span><span> </span><span>1</span><span>
</span><span>MOF-1.restart</span></p>
<p><span> </span></p>
<p><span> </span><span>ROT| Rotational Analysis Info</span><span> </span></p>
<p><span> </span><span>ROT| Principal axes and moments of inertia in atomic units:</span></p>
<p><span> </span><span>ROT|</span><span>
</span><span>1 </span><span>
</span><span>2 </span><span>
</span><span>3</span></p>
<p><span> </span><span>ROT| EIGENVALUES</span><span>
</span><span>0.865428622E+10 </span><span>
</span><span>0.875228727E+10 </span><span>
</span><span>0.934185610E+10</span></p>
<p><span> </span><span>ROT|</span><span>
</span><span>X </span><span>
</span><span>0.811895120 </span><span>
</span><span>0.355981637 </span><span>
</span><span>0.462713073</span></p>
<p><span> </span><span>ROT|</span><span>
</span><span>Y</span><span>
</span><span>-0.583698550 </span><span>
</span><span>0.479959905 </span><span>
</span><span>0.654930907</span></p>
<p><span> </span><span>ROT|</span><span>
</span><span>Z </span><span>
</span><span>0.011059654</span><span>
</span><span>-0.801820157 </span><span>
</span><span>0.597463070</span></p>
<p><span> </span><span>ROT| Number of Rotovibrational vectors:
</span><span> </span><span>6</span></p>
<p> </p>
<p><span> </span><span>Calculation of degrees of freedom</span></p>
<p><span>
</span><span>Number of atoms: </span><span>
</span><span>686</span></p>
<p><span>
</span><span>Number of Intramolecular constraints: </span><span>
</span><span>0</span></p>
<p><span>
</span><span>Number of Intermolecular constraints: </span><span>
</span><span>0</span></p>
<p><span>
</span><span>Invariants(translation + rotations): </span><span>
</span><span>0</span></p>
<p><span>
</span><span>Degrees of freedom:</span><span>
</span><span>2058</span></p>
<p> </p>
<p> </p>
<p><span> </span><span>Restraints Information</span></p>
<p><span>
</span><span>Number of Intramolecular restraints: </span><span>
</span><span>0</span></p>
<p><span>
</span><span>Number of Intermolecular restraints: </span><span>
</span><span>0</span></p>
<p> </p>
<p><span> </span><span>THERMOSTAT| Thermostat Info for PARTICLES</span></p>
<p><span> </span><span>THERMOSTAT| Type of thermostat
</span><span> </span><span>Nose-Hoover-Chains</span></p>
<p><span> </span><span>THERMOSTAT| Nose-Hoover-Chain length</span><span>
</span><span>3</span></p>
<p><span> </span><span>THERMOSTAT| Nose-Hoover-Chain time constant [</span><span>
</span><span>fs]</span><span>
</span><span>33.36</span></p>
<p><span> </span><span>THERMOSTAT| Order of Yoshida integrator
</span><span> </span>
<span>3</span></p>
<p><span> </span><span>THERMOSTAT| Number of multiple time steps
</span><span> </span>
<span>2</span></p>
<p><span> </span><span>THERMOSTAT| Initial Potential Energy
</span><span> </span>
<span>0.000000</span></p>
<p><span> </span><span>THERMOSTAT| Initial Kinetic Energy
</span><span> </span>
<span>0.250916</span></p>
<p><span> </span><span>THERMOSTAT| End of Thermostat Info for PARTICLES</span></p>
<p> </p>
<p><span> </span><span>************************** Velocities initialization **************************</span></p>
<p><span> </span><span>Initial Temperature
</span><span>
</span><span>77.00 K</span></p>
<p><span> </span><span>COM velocity:
</span><span> </span><span>-0.000000000000
</span><span> </span><span>-0.000000000000
</span><span> </span><span>-0.000000000000</span></p>
<p><span> </span><span>*****************************<wbr>******************************<wbr>********************</span></p>
<p> </p>
<p> </p>
<p><span> </span><span>Spin 1</span></p>
<p> </p>
<p><span> </span><span>Number of electrons:
</span><span>
</span><span>1868</span></p>
<p><span> </span><span>Number of occupied orbitals:
</span><span>
</span><span>1868</span></p>
<p><span> </span><span>Number of molecular orbitals:</span><span>
</span><span>1868</span></p>
<p> </p>
<p><span> </span><span>Spin 2</span></p>
<p> </p>
<p><span> </span><span>Number of electrons:
</span><span>
</span><span>1867</span></p>
<p><span> </span><span>Number of occupied orbitals:
</span><span>
</span><span>1867</span></p>
<p><span> </span><span>Number of molecular orbitals:</span><span>
</span><span>1867</span></p>
<p> </p>
<p><span> </span><span>Number of orbital functions:
</span><span>
</span><span>8955</span></p>
<p><span> </span><span>Number of independent orbital functions:
</span><span> </span>
<span>8955</span></p>
<p> </p>
<p><span> </span><span>Extrapolation method: initial_guess</span></p>
<p> </p>
<p> </p>
<p><span> </span><span>SCF WAVEFUNCTION OPTIMIZATION</span></p>
<p> </p>
<p><span> </span><span>------------------------------<wbr>----- OT ------------------------------<wbr>---------</span></p>
<p><span> </span><span>Minimizer</span><span>
</span><span>: DIIS</span><span>
</span><span>: direct inversion</span></p>
<p><span>
</span><span>in the iterative subspace</span></p>
<p><span>
</span><span>using </span><span> </span>
<span>7 DIIS vectors</span></p>
<p><span>
</span><span>safer DIIS on</span></p>
<p><span> </span><span>Preconditioner : FULL_KINETIC</span><span>
</span><span>: inversion of T + eS</span></p>
<p><span> </span><span>Precond_solver : DEFAULT</span></p>
<p><span> </span><span>stepsize
</span><span> </span><span>:</span><span>
</span><span>0.15000000</span><span>
</span><span>energy_gap </span><span>
</span><span>:</span><span> </span><span>0.20000000</span></p>
<p><span> </span><span>eps_taylor
</span><span> </span><span>: </span><span>
</span><span>0.10000E-15</span><span>
</span><span>max_taylor </span><span>
</span><span>: </span><span> </span>
<span>4</span></p>
<p><span> </span><span>------------------------------<wbr>----- OT ------------------------------<wbr>---------</span></p>
<p> </p>
<p><span> </span><span>Step </span>
<span> </span><span>Update method</span><span>
</span><span>Time</span><span> </span>
<span>Convergence </span><span> </span>
<span>Total energy</span><span> </span>
<span>Change</span></p>
<p><span> </span><span>------------------------------<wbr>------------------------------<wbr>------------------</span></p>
<p><span>Killed</span></p>
<p> </p>
<p> </p>
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