Atmospheric clumped O2 isotope composition simulation data and analysis scripts from EMAC/aMC models

<p>This publication contains source code, data and analysis scripts/results of the simulations presented in the following manuscript:</p> <blockquote> <p>Laskar, A.H., G.A. Adnew, S.S. Gromov, R. Peethambaran, B. Steil, J. Lelieveld, T. Blunier and T. R&ouml;ckmann (2022). &quot;Large variations in atmospheric oxidants and temperature during the Holocene&quot; (in review)</p> </blockquote> <p>&nbsp;</p> <p><strong>EMAC simulations analysis</strong></p> <p>The analysis contains integrals of species burdens and other atmospheric physicochemical parameters obtained with the clumped isotopes of oxygen (CIO)-enabled ECHAM/MESSy Atmospheric Chemistry model (EMAC, see <a href="https://www.messy-interface.org">MESSy consortium website</a> for more information) model in various climate states. Simulations were performed in 2021&ndash;2022 at the <a href="https://www.dkrz.de">German Climate Computing Centre</a> (DKRZ) with the support of the <a href="https://www.palmod.de">PalMod project</a>.</p> <p>Analysis data is stored in human/machine-readable file <code>D36-EMAC-analysis.dat</code>, please refer to its header for variables description, etc.</p> <p>Additional (to those presented in the manuscript) analysis plots from EMAC data analysis are available in <code>D36-EMAC-analysis.vsz</code> (see the hardcopy in <code>D36-EMAC-analysis.pdf</code>) prepared using the <a href="https://veusz.github.io">Veusz</a> software.</p> <p>&nbsp;</p> <p><strong>2BM/MC (two-box Monte-Carlo) model code, simulation data and analysis</strong></p> <p>2BM/MC code/simulation setup is implemented within the advanced Monte-Carlo framework (aMC) and is available in the <a href="https://gitlab.com/sergey.gromov/amc/-/tree/vpCIO">respective repository</a>. A copy of the source code used to perform simulations is provided here (see <code>aMC-vpCIO.tar.gz</code> archive).</p> <p>2BM/MC output is stored in the <a href="https://www.unidata.ucar.edu/software/netcdf/">netCDF format</a> (ver. 4) and can be read in by any compatible software. The output contains probe statistics (reference <em>probed</em> distributions of the variables) in <code>vpCIO-probe_stat-*.nc</code> and resulting statistics (distributions <em>matching</em> given criteria, i.e. changes to the &Delta;36 signature vs. PD conditions) in <code>vpCIO-delta-*.nc</code> files, respectively.</p> <p>We use <a href="https://ferret.pmel.noaa.gov">NOAA Ferret</a> software to derive additional statistics of the third parameter (viz. average STE (<em>S</em>) changes) over the obtained 2D frequency histograms of other parameters (viz. changes to equilibration rate (<em>Req)</em> and temperature (<em>Teq</em>)). The scripts exemplifying this calculation are presented in <code>D36-vpCIO-analysis__proc*</code> files, which output results/overview plots in <code>vpCIO-delta-*__proc.nc</code> and <code>vpCIO-delta-*.gif</code> files.</p> <p>The analysis of the 2BM/MC simulation is available in <code>D36-vpCIO-analysis.vsz</code> script (see the hardcopy in <code>D36-vpCIO-analysis.pdf</code>) prepared using the <a href="https://veusz.github.io">Veusz</a> software. Note that some plots require the abovementioned third-parameter statistics as input.</p> <p><strong>Performing simulations with 2BM/MC</strong></p> <p>In order to perform simulations (e.g. with altered parameters), please follow the <a href="https://gitlab.com/sergey.gromov/amc/-/tree/vpCIO#integrating-your-code-building-executing">respective guide</a>&nbsp;for and build the <code>aMC-vpCIO</code> model. A typical sequence of shell commands to build and run 2BM/MC (which is referred to as <code>vpCIO</code> generic model within the <code>aMC</code>) is:</p> <pre><code># clone the distribution and check-out `vpCIO` branch or particular commit referenced in the repository history [user@pc]/~&gt; git clone https://gitlab.com/sergey.gromov/amc.git [user@pc]/~&gt; cd amc [user@pc]/~/amc&gt; git checkout vpCIO # or unpack the source code available in this publication: [user@pc]/~&gt; tar -xvf `aMC-vpCIO.tar.gz` [user@pc]/~&gt; cd amc # build the aMC/vpCIO model executable # (note that you need at least a GCC or Intel compiler suite and respective netCDF v.4 library Fortran interface available in your environment): [user@pc]/~/amc&gt; make vpCIO # adjust model setup (see the `vpCIO/amc.nml` namelist) ... # perform simulation [user@pc]/~/amc&gt; cd vpCIO [user@pc]/~/amc/vpCIO&gt; ./xamc # calculate additional statistics/produce overview with NOAA Ferret: [user@pc]/~/amc/vpCIO&gt; ferret -gif -script D36-vpCIO-analysis__proc.jnl MH [user@pc]/~/amc/vpCIO&gt; ./D36-vpCIO-analysis__proc</code></pre> <p>Note that output files contain the build timestamp and repository commit hash for the code used in the simulation, e.g.:</p> <pre><code>[user@pc]/~/amc/vpCIO&gt; ncdump -h ./vpCIO-delta-dMH.nc | grep 'build' :build = "vpCIO@https://gitlab.com/sergey.gromov/amc__aMC_v1.9-110-g2566229@2022-12-09T16:43:12+01:00__built@2022-12-09T16:48:03+01:00__&lt;user&gt;@&lt;email.com&gt;" ;</code></pre> <p>&nbsp;</p> <p>Please contact Sergey Gromov ( sergey.gromov (at) mpic.de ) for additional information and access to the original experiment data.</p> <p>&nbsp;</p>