{ "cells": [ { "cell_type": "markdown", "id": "11f7fe4f-bc6f-43a4-adee-85cfe52f58ba", "metadata": {}, "source": [ "The scale disparity issue is common in Kinetic Monte Carlo simulations. It emerges\n", "as a result of the fact that some fundamental events or groups of them typically\n", "occur at vastly different time scales; in other words, their rate constants can\n", "span multiple orders of magnitude. In heterogeneous catalysis, there are typically\n", "two groups: 1) very fast events that correspond to the species' surface diffusions\n", "and 2) slow reactions that change their chemical identity. The latter group of events\n", "is usually the one of interest because it allows the evaluation of the material's\n", "catalytic activity. In contrast, the species' surface diffusion does not contribute\n", "significantly to the net evolution of the slow reactions. But, as becomes the most\n", "frequent step, it also becomes the limiting factor of the simulation progress,\n", "considerably increasing the computational cost. This tutorial shows how to speed up\n", "the calculation by several orders of magnitude without sacrificing precision by\n", "automatically detecting and scaling the rate constants of fast reactions.\n", "\n", "We will focus on the net reaction $\\text{CO}+\\frac{1}{2}\\text{O}_2\\longrightarrow \\text{CO}_2$\n", "that takes place at a catalyst's surface and whose reaction mechanism is described by\n", "the Langmuir-Hinshelwood model. Because this model has four very fast processes\n", "($CO$ and $O_2$ adsorption, and $O*$ and $CO*$ diffusion) and one slow process\n", "($CO$ oxidation), it is an ideal prototype for demonstrating the benefits of the\n", "automated rescaling of rate constants technique. Our ultimate goal is to investigate\n", "how altering the relative percentage of the gas reactants $CO$ and $O_2$ (at a specific\n", "temperature and pressure) affect the rate of $CO_2$ production under steady state\n", "conditions. This example is inspired on Zacros tutorial\n", "[What's KMC All About and Why Bother](https://zacros.org/tutorials/12-about-kinetic-monte-carlo?showall=1)." ] }, { "cell_type": "markdown", "id": "e7495b6b-f436-4753-b10a-610e6140ae44", "metadata": {}, "source": [ "Let's start! The first step is to import all packages we need:" ] }, { "cell_type": "code", "execution_count": 1, "id": "43ee56b9-0f5c-4d60-8e89-a927ff8e7153", "metadata": {}, "outputs": [], "source": [ "import multiprocessing\n", "import numpy\n", "import scm.plams\n", "import scm.pyzacros as pz\n", "import scm.pyzacros.models" ] }, { "cell_type": "markdown", "id": "a8546a68-ff1b-4c93-af7a-9bec5bd8e1e2", "metadata": {}, "source": [ "Then, we initialize the **pyZacros** environment. " ] }, { "cell_type": "code", "execution_count": 2, "id": "2b6a1dbd-24c1-40ec-9fce-71965f6c19da", "metadata": { "tags": [] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "PLAMS working folder: /home/aguirre/Develop/pyzacros/examples/ZiffGulariBarshad/plams_workdir\n" ] } ], "source": [ "scm.pyzacros.init()" ] }, { "cell_type": "markdown", "id": "f87fbda5-1420-4ef8-b9b4-3963763f86ef", "metadata": {}, "source": [ "Notice this command created the directory where all **Zacros** input and output files\n", "will be stored if they are needed for future reference (``plams_workdir`` by default).\n", "Typically, the user doesn't need to use these files." ] }, { "cell_type": "markdown", "id": "2d767698-9a39-4801-b653-afcd47b9d7d0", "metadata": {}, "source": [ "This calculation necessitates a significant computational effort. On a typical laptop,\n", "it should take around 20 min to complete. So, in order to speed things up, we'll\n", "use the ``plams.JobRunner`` class to run as many parallel instances as possible. In this\n", "case, we choose to use the maximum number of simultaneous processes (``maxjobs``) equal\n", "to the number of processors in the machine. " ] }, { "cell_type": "code", "execution_count": 3, "id": "946a624b-479c-4d58-8851-829dd7bf3b64", "metadata": { "tags": [] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "Running up to 8 jobs in parallel simultaneously\n" ] } ], "source": [ "maxjobs = multiprocessing.cpu_count()\n", "scm.plams.config.default_jobrunner = scm.plams.JobRunner(parallel=True, maxjobs=maxjobs)\n", "print(\"Running up to {} jobs in parallel simultaneously\".format(maxjobs))" ] }, { "cell_type": "markdown", "id": "197db513-1964-4f44-9b93-afa7f5e18f29", "metadata": {}, "source": [ "First, we initialize our Langmuir-Hinshelwood model, which by luck is available as a\n", "predefined model in pyZacros," ] }, { "cell_type": "code", "execution_count": 4, "id": "8dfcc3df-5038-404c-9453-1ae9541796e1", "metadata": {}, "outputs": [], "source": [ "lh = pz.models.LangmuirHinshelwood()" ] }, { "cell_type": "markdown", "id": "7d4f3a66-a861-49bc-8cd7-458c4c8da9b7", "metadata": {}, "source": [ "Then, we must set up a ``ZacrosParametersScanJob`` calculation, which will allow\n", "us to scan the molar fraction of $CO$ as a parameter. However, this calculation\n", "requires the definition of a ``ZacrosSteadyStateJob``, that in turns requires a\n", "``ZacrosJob``. So, We will go through them one at a time:" ] }, { "cell_type": "markdown", "id": "53daa0d5-226b-48f2-a6ca-1f1d658e9cf3", "metadata": {}, "source": [ "**1. Setting up the ZacrosJob**\n", "\n", "For ``ZacrosJob``, all parameters are set using a ``Setting`` object. To begin,\n", "we define the physical parameters: ``temperature`` (in K), and ``pressure``\n", "(in bar). The calculation parameters are then set: ``species numbers`` (in s)\n", "determines how frequently information about the number of gas and surface species\n", "will be stored, ``max time`` (in s) specifies the maximum allowed simulated time,\n", "and \"random seed\" specifies the random seed to make the calculation precisely\n", "reproducible. Keep in mind that ``max time`` defines the calculation's stopping\n", "criterion, and it is the parameter that will be controlled later to achieve the\n", "steady-state configuration. Finally, we create the ``ZacrosJob``, which uses the\n", "parameters we just defined as well as the Langmuir-Hinshelwood model's lattice,\n", "mechanism, and cluster expansion. Notice we do not run this job, we use it as a\n", "reference for the steady-state calculation described below." ] }, { "cell_type": "code", "execution_count": 5, "id": "1c9d7f35-5296-40cd-8a26-e23bb200fc05", "metadata": {}, "outputs": [], "source": [ "z_sett = pz.Settings()\n", "z_sett.temperature = 500.0\n", "z_sett.pressure = 1.000\n", "z_sett.species_numbers = (\"time\", 1.0e-5)\n", "z_sett.max_time = 100 * 1.0e-5\n", "z_sett.random_seed = 1609\n", "\n", "z_job = pz.ZacrosJob(\n", " settings=z_sett, lattice=lh.lattice, mechanism=lh.mechanism, cluster_expansion=lh.cluster_expansion\n", ")" ] }, { "cell_type": "markdown", "id": "3953bd69-cf24-4264-88a5-7288ec541340", "metadata": {}, "source": [ "**2. Setting up the ZacrosSteadyStateJob**\n", "\n", "We also need to create a ``Setting`` object for ``ZacrosJob`` There, we ask for a\n", "steady-state configuration using a TOFs calculation with a 95% confidence level\n", "(``turnover frequency.confidence``), using four replicas to speed up the calculation\n", "(``turnover frequency.nreplicas``); for more information, see example\n", "**Ziff-Gulari-Barshad model: Steady State Conditions**. Then, we ask for the\n", "rate constants to be automatically scaled (``scaling.enabled``) using an inspection\n", "time of 0.0006 s (\"scaling.max time\"). In a nutshell, the scaling algorithm uses\n", "this maximum time and the original rate constants to execute a probe simulation.\n", "From there, the occurrence rates for each reaction are determined and scaled\n", "appropriately. Only reactions that are proven to be quasi-equilibrated are modified.\n", "The actual simulation is then started from the beginning using the new reaction\n", "rates following this. The ``ZacrosSteadyStateJob.Parameters`` object allows to set the grid of maximum\n", "times to explore in order to reach the steady state (``ss_params``). Finally, we\n", "create ``ZacrosSteadyStateJob``, which references the ``ZacrosJob`` defined above\n", "(``z_job``) as well as the ``Settings`` object and parameters we just defined:" ] }, { "cell_type": "code", "execution_count": 6, "id": "34ffd27b-bbf9-4d6a-b764-1dda41b02d59", "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "[27.01|09:15:05] JOB plamsjob Steady State Convergence: Using nbatch=20,confidence=0.95,ignore_nbatch=1,nreplicas=4\n" ] } ], "source": [ "ss_sett = pz.Settings()\n", "ss_sett.turnover_frequency.confidence = 0.95\n", "ss_sett.turnover_frequency.nreplicas = 4\n", "ss_sett.scaling.enabled = \"T\"\n", "ss_sett.scaling.max_time = 60 * 1e-5\n", "\n", "ss_params = pz.ZacrosSteadyStateJob.Parameters()\n", "ss_params.add(\"max_time\", \"restart.max_time\", 2 * z_sett.max_time * (numpy.arange(10) + 1) ** 2)\n", "\n", "ss_job = pz.ZacrosSteadyStateJob(settings=ss_sett, reference=z_job, parameters=ss_params)" ] }, { "cell_type": "markdown", "id": "155e17ad-4f51-40cd-b18c-98ab48b5fff9", "metadata": {}, "source": [ "**3. Setting up the ZacrosParametersScanJob**\n", "\n", "Although the ``ZacrosParametersScanJob`` does not require a ``Setting`` object,\n", "it does require a ``ZacrosSteadyStateJob.Parameters`` object to specify which\n", "parameters must be modified systematically. In this instance, all we need is a\n", "dependent parameter, the $O_2$ molar fraction ``x_O2``, and an independent\n", "parameter, the $CO$ molar fraction ``x_CO``, which ranges from 0.05 to 0.95.\n", "Keep in mind that the condition ``x_CO+x_O2=1`` must be met. These molar fractions\n", "will be used internally to replace ``molar fraction.CO`` and ``molar fraction.O2``\n", "in the Zacros input files. Then, using the ``ZacrosSteadyStateJob`` defined\n", "earlier (``ss job``) and the parameters we just defined (``ps params``), we\n", "create the ``ZacrosParametersScanJob``: " ] }, { "cell_type": "code", "execution_count": 7, "id": "db449afd-0d2d-45d6-9260-dcd38be93d59", "metadata": { "tags": [] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "[27.01|09:15:05] JOB ps_cond000 Steady State Convergence: Using nbatch=20,confidence=0.95,ignore_nbatch=1,nreplicas=4\n", "[27.01|09:15:05] JOB ps_cond001 Steady State Convergence: Using nbatch=20,confidence=0.95,ignore_nbatch=1,nreplicas=4\n", "[27.01|09:15:05] JOB ps_cond002 Steady State Convergence: Using nbatch=20,confidence=0.95,ignore_nbatch=1,nreplicas=4\n", "[27.01|09:15:05] JOB ps_cond003 Steady State Convergence: Using nbatch=20,confidence=0.95,ignore_nbatch=1,nreplicas=4\n", "[27.01|09:15:05] JOB ps_cond004 Steady State Convergence: Using nbatch=20,confidence=0.95,ignore_nbatch=1,nreplicas=4\n", "[27.01|09:15:05] JOB ps_cond005 Steady State Convergence: Using nbatch=20,confidence=0.95,ignore_nbatch=1,nreplicas=4\n", "[27.01|09:15:05] JOB ps_cond006 Steady State Convergence: Using nbatch=20,confidence=0.95,ignore_nbatch=1,nreplicas=4\n", "[27.01|09:15:05] JOB ps_cond007 Steady State Convergence: Using nbatch=20,confidence=0.95,ignore_nbatch=1,nreplicas=4\n", "[27.01|09:15:05] JOB ps_cond008 Steady State Convergence: Using nbatch=20,confidence=0.95,ignore_nbatch=1,nreplicas=4\n", "[27.01|09:15:05] JOB ps_cond009 Steady State Convergence: Using nbatch=20,confidence=0.95,ignore_nbatch=1,nreplicas=4\n", "[27.01|09:15:05] JOB ps_cond010 Steady State Convergence: Using nbatch=20,confidence=0.95,ignore_nbatch=1,nreplicas=4\n" ] } ], "source": [ "ps_params = pz.ZacrosParametersScanJob.Parameters()\n", "ps_params.add(\"x_CO\", \"molar_fraction.CO\", numpy.linspace(0.05, 0.95, 11))\n", "ps_params.add(\"x_O2\", \"molar_fraction.O2\", lambda params: 1.0 - params[\"x_CO\"])\n", "\n", "ps_job = pz.ZacrosParametersScanJob(reference=ss_job, parameters=ps_params)" ] }, { "cell_type": "markdown", "id": "de1067f3-af61-4160-897c-ce50f3d46d64", "metadata": {}, "source": [ "The parameters scan calculation setup is ready. Therefore, we can start it\n", "by invoking the function ``run()``, which will provide access to the results via the\n", "``results`` variable after it has been completed. The sentence involving the method\n", "``ok()``, verifies that the calculation was successfully executed, and waits\n", "for the completion of every executed thread. Go and grab a cup of coffee, this\n", "step will take around 15 mins!" ] }, { "cell_type": "code", "execution_count": 8, "id": "56d6fe14-90aa-4ba0-ab75-4efdcd66525e", "metadata": { "scrolled": true, "tags": [ "cut_output=6_32" ] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "[27.01|09:15:05] JOB plamsjob STARTED\n", "[27.01|09:15:05] Waiting for job plamsjob to finish\n", "[27.01|09:15:05] JOB plamsjob RUNNING\n", "[27.01|09:15:05] JOB plamsjob/ps_cond000 STARTED\n", "[27.01|09:15:05] JOB plamsjob/ps_cond001 STARTED\n", "[27.01|09:15:05] JOB plamsjob/ps_cond002 STARTED\n", "[27.01|09:15:05] JOB plamsjob/ps_cond003 STARTED\n", "[27.01|09:15:05] JOB plamsjob/ps_cond000 RUNNING\n", "[27.01|09:15:05] JOB plamsjob/ps_cond001 RUNNING\n", "[27.01|09:15:05] JOB plamsjob/ps_cond004 STARTED\n", "[27.01|09:15:05] JOB plamsjob/ps_cond000 Scaling: Using partial_equilibrium_index_threshold=0.1,upper_bound=100,max_time=0.0006000000000000001\n", "[27.01|09:15:05] JOB plamsjob/ps_cond001 Scaling: Using partial_equilibrium_index_threshold=0.1,upper_bound=100,max_time=0.0006000000000000001\n", "[27.01|09:15:05] JOB plamsjob/ps_cond005 STARTED\n", "[27.01|09:15:05] JOB plamsjob/ps_cond002 RUNNING\n", "[27.01|09:15:05] JOB plamsjob/ps_cond000/ss_scaling STARTED\n", "[27.01|09:15:05] JOB plamsjob/ps_cond001/ss_scaling STARTED\n", "[27.01|09:15:05] JOB plamsjob/ps_cond006 STARTED\n", "[27.01|09:15:05] JOB plamsjob/ps_cond003 RUNNING\n", "[27.01|09:15:05] JOB plamsjob/ps_cond002 Scaling: Using partial_equilibrium_index_threshold=0.1,upper_bound=100,max_time=0.0006000000000000001\n", "[27.01|09:15:05] Waiting for job ss_scaling to finish\n", "[27.01|09:15:05] Waiting for job ss_scaling to finish\n", "[27.01|09:15:05] JOB plamsjob/ps_cond004 RUNNING\n", "[27.01|09:15:05] JOB plamsjob/ps_cond007 STARTED\n", "[27.01|09:15:05] JOB plamsjob/ps_cond003 Scaling: Using partial_equilibrium_index_threshold=0.1,upper_bound=100,max_time=0.0006000000000000001\n", "[27.01|09:15:05] JOB plamsjob/ps_cond002/ss_scaling STARTED\n", "[27.01|09:15:05] JOB plamsjob/ps_cond004 Scaling: Using partial_equilibrium_index_threshold=0.1,upper_bound=100,max_time=0.0006000000000000001\n", "[27.01|09:15:05] JOB plamsjob/ps_cond005 RUNNING\n", "[27.01|09:15:05] JOB plamsjob/ps_cond008 STARTED\n", "[27.01|09:15:05] JOB plamsjob/ps_cond003/ss_scaling STARTED\n", "[27.01|09:15:05] Waiting for job ss_scaling to finish\n", "[27.01|09:15:05] JOB plamsjob/ps_cond004/ss_scaling STARTED\n", "[27.01|09:15:05] JOB plamsjob/ps_cond005 Scaling: Using partial_equilibrium_index_threshold=0.1,upper_bound=100,max_time=0.0006000000000000001\n", "[27.01|09:15:05] JOB plamsjob/ps_cond006 RUNNING\n", "[27.01|09:15:05] JOB plamsjob/ps_cond001/ss_scaling RUNNING\n", "[27.01|09:15:05] JOB plamsjob/ps_cond000/ss_scaling RUNNING\n", "[27.01|09:15:05] JOB plamsjob/ps_cond009 STARTED\n", "[27.01|09:15:05] Waiting for job ss_scaling to finish\n", "[27.01|09:15:05] Waiting for job ss_scaling to finish\n", "[27.01|09:15:05] JOB plamsjob/ps_cond005/ss_scaling STARTED\n", "[27.01|09:15:05] JOB plamsjob/ps_cond006 Scaling: Using partial_equilibrium_index_threshold=0.1,upper_bound=100,max_time=0.0006000000000000001\n", "[27.01|09:15:05] JOB plamsjob/ps_cond010 STARTED\n", "[27.01|09:15:05] JOB plamsjob/ps_cond007 RUNNING\n", "[27.01|09:15:05] Waiting for job ss_scaling to finish\n", "[27.01|09:15:05] JOB plamsjob/ps_cond006/ss_scaling STARTED\n", "[27.01|09:15:05] JOB plamsjob/ps_cond002/ss_scaling RUNNING\n", "[27.01|09:15:05] JOB plamsjob/ps_cond008 RUNNING\n", "[27.01|09:15:05] JOB plamsjob/ps_cond007 Scaling: Using partial_equilibrium_index_threshold=0.1,upper_bound=100,max_time=0.0006000000000000001\n", "[27.01|09:15:05] Waiting for job ss_scaling to finish\n", "[27.01|09:15:05] JOB plamsjob/ps_cond003/ss_scaling RUNNING\n", "[27.01|09:15:05] JOB plamsjob/ps_cond008 Scaling: Using partial_equilibrium_index_threshold=0.1,upper_bound=100,max_time=0.0006000000000000001\n", "[27.01|09:15:05] JOB plamsjob/ps_cond009 RUNNING\n", "[27.01|09:15:05] JOB plamsjob/ps_cond004/ss_scaling RUNNING\n", "[27.01|09:15:05] JOB plamsjob/ps_cond007/ss_scaling STARTED\n", "[27.01|09:15:05] JOB plamsjob/ps_cond008/ss_scaling STARTED\n", "[27.01|09:15:05] JOB plamsjob/ps_cond009 Scaling: Using partial_equilibrium_index_threshold=0.1,upper_bound=100,max_time=0.0006000000000000001\n", "[27.01|09:15:05] JOB plamsjob/ps_cond005/ss_scaling RUNNING\n", "[27.01|09:15:05] JOB plamsjob/ps_cond010 RUNNING\n", "[27.01|09:15:05] Waiting for job ss_scaling to finish\n", "[27.01|09:15:05] Waiting for job ss_scaling to finish\n", "[27.01|09:15:05] JOB plamsjob/ps_cond009/ss_scaling STARTED\n", "[27.01|09:15:05] JOB plamsjob/ps_cond006/ss_scaling RUNNING\n", "[27.01|09:15:05] JOB plamsjob/ps_cond010 Scaling: Using partial_equilibrium_index_threshold=0.1,upper_bound=100,max_time=0.0006000000000000001\n", "[27.01|09:15:05] Waiting for job ss_scaling to finish\n", "[27.01|09:15:05] JOB plamsjob/ps_cond007/ss_scaling RUNNING\n", "[27.01|09:15:05] JOB plamsjob/ps_cond010/ss_scaling STARTED\n", "[27.01|09:15:05] JOB plamsjob/ps_cond008/ss_scaling RUNNING\n", "[27.01|09:15:05] Waiting for job ss_scaling to finish\n", "[27.01|09:15:05] JOB plamsjob/ps_cond009/ss_scaling RUNNING\n", "[27.01|09:15:05] JOB plamsjob/ps_cond010/ss_scaling RUNNING\n", "[27.01|09:20:13] JOB plamsjob/ps_cond007/ss_scaling FINISHED\n", "[27.01|09:20:14] JOB plamsjob/ps_cond007/ss_scaling SUCCESSFUL\n", "[27.01|09:20:14] id PE kind orig_pexp sf new_pexp label\n", "[27.01|09:20:14] 0 0.00026 fast 1.00000e+07 8.89858e-03 8.89858e+04 CO_adsorption\n", "[27.01|09:20:14] 1 0.00015 fast 1.00000e+07 1.14241e-02 1.14241e+05 O2_adsorption\n", "[27.01|09:20:14] 2 0.00030 fast 1.00000e+06 2.88471e-02 2.88471e+04 O_diffusion\n", "[27.01|09:20:14] 3 -0.00084 fast 1.00000e+06 2.68650e-02 2.68650e+04 CO_diffusion\n", "[27.01|09:20:14] 4 1.00000 slow 4.50000e+02 1.00000e+00 4.50000e+02 CO_oxidation\n", "[27.01|09:20:14] JOB ps_cond007/ss_iter000_rep000 Steady State: NEW\n", "[27.01|09:20:14] JOB ps_cond007/ss_iter000_rep001 Steady State: NEW\n", "[27.01|09:20:14] JOB ps_cond007/ss_iter000_rep002 Steady State: NEW\n", "[27.01|09:20:14] JOB ps_cond007/ss_iter000_rep003 Steady State: NEW\n", "[27.01|09:20:14] JOB plamsjob/ps_cond007/ss_iter000_rep000 STARTED\n", "[27.01|09:20:14] JOB plamsjob/ps_cond007/ss_iter000_rep001 STARTED\n", "[27.01|09:20:14] JOB plamsjob/ps_cond007/ss_iter000_rep000 RUNNING\n", "[27.01|09:20:14] JOB plamsjob/ps_cond007/ss_iter000_rep002 STARTED\n", "[27.01|09:20:14] JOB plamsjob/ps_cond007/ss_iter000_rep001 RUNNING\n", "[27.01|09:20:14] JOB plamsjob/ps_cond007/ss_iter000_rep003 STARTED\n", "[27.01|09:20:14] JOB plamsjob/ps_cond007/ss_iter000_rep002 RUNNING\n", "[27.01|09:20:14] Waiting for job ss_iter000_rep000 to finish\n", "[27.01|09:20:14] JOB plamsjob/ps_cond007/ss_iter000_rep003 RUNNING\n", "[27.01|09:20:35] JOB plamsjob/ps_cond006/ss_scaling FINISHED\n", "[27.01|09:20:35] JOB plamsjob/ps_cond006/ss_scaling SUCCESSFUL\n", "[27.01|09:20:35] id PE kind orig_pexp sf new_pexp label\n", "[27.01|09:20:35] 0 0.00027 fast 1.00000e+07 1.01372e-02 1.01372e+05 CO_adsorption\n", "[27.01|09:20:35] 1 0.00013 fast 1.00000e+07 8.78458e-03 8.78458e+04 O2_adsorption\n", "[27.01|09:20:35] 2 0.00096 fast 1.00000e+06 2.51806e-02 2.51806e+04 O_diffusion\n", "[27.01|09:20:35] 3 0.00011 fast 1.00000e+06 3.04637e-02 3.04637e+04 CO_diffusion\n", "[27.01|09:20:35] 4 1.00000 slow 4.50000e+02 1.00000e+00 4.50000e+02 CO_oxidation\n", "[27.01|09:20:35] JOB ps_cond006/ss_iter000_rep000 Steady State: NEW\n", "[27.01|09:20:35] JOB ps_cond006/ss_iter000_rep001 Steady State: NEW\n", "[27.01|09:20:35] JOB ps_cond006/ss_iter000_rep002 Steady State: NEW\n", "[27.01|09:20:35] JOB ps_cond006/ss_iter000_rep003 Steady State: NEW\n", "[27.01|09:20:35] JOB plamsjob/ps_cond006/ss_iter000_rep000 STARTED\n", "[27.01|09:20:35] JOB plamsjob/ps_cond006/ss_iter000_rep001 STARTED\n", "[27.01|09:20:35] JOB plamsjob/ps_cond006/ss_iter000_rep002 STARTED\n", "[27.01|09:20:35] JOB plamsjob/ps_cond006/ss_iter000_rep003 STARTED\n", "[27.01|09:20:35] JOB plamsjob/ps_cond006/ss_iter000_rep000 RUNNING\n", "[27.01|09:20:36] Waiting for job ss_iter000_rep000 to finish\n", "[27.01|09:20:36] JOB plamsjob/ps_cond006/ss_iter000_rep001 RUNNING\n", "[27.01|09:20:36] JOB plamsjob/ps_cond006/ss_iter000_rep002 RUNNING\n", "[27.01|09:20:36] JOB plamsjob/ps_cond006/ss_iter000_rep003 RUNNING\n", "[27.01|09:21:32] JOB plamsjob/ps_cond005/ss_scaling FINISHED\n", "[27.01|09:21:33] JOB plamsjob/ps_cond005/ss_scaling SUCCESSFUL\n", "[27.01|09:21:33] id PE kind orig_pexp sf new_pexp label\n", "[27.01|09:21:33] 0 0.00029 fast 1.00000e+07 1.22311e-02 1.22311e+05 CO_adsorption\n", "[27.01|09:21:33] 1 0.00011 fast 1.00000e+07 7.32176e-03 7.32176e+04 O2_adsorption\n", "[27.01|09:21:33] 2 -0.00008 fast 1.00000e+06 2.31036e-02 2.31036e+04 O_diffusion\n", "[27.01|09:21:33] 3 -0.00075 fast 1.00000e+06 3.64713e-02 3.64713e+04 CO_diffusion\n", "[27.01|09:21:33] 4 1.00000 slow 4.50000e+02 1.00000e+00 4.50000e+02 CO_oxidation\n", "[27.01|09:21:33] JOB ps_cond005/ss_iter000_rep000 Steady State: NEW\n", "[27.01|09:21:33] JOB ps_cond005/ss_iter000_rep001 Steady State: NEW\n", "[27.01|09:21:33] JOB ps_cond005/ss_iter000_rep002 Steady State: NEW\n", "[27.01|09:21:33] JOB ps_cond005/ss_iter000_rep003 Steady State: NEW\n", "[27.01|09:21:33] JOB plamsjob/ps_cond005/ss_iter000_rep000 STARTED\n", "[27.01|09:21:33] JOB plamsjob/ps_cond005/ss_iter000_rep001 STARTED\n", "[27.01|09:21:33] JOB plamsjob/ps_cond005/ss_iter000_rep000 RUNNING\n", "[27.01|09:21:33] JOB plamsjob/ps_cond005/ss_iter000_rep002 STARTED\n", "[27.01|09:21:33] JOB plamsjob/ps_cond005/ss_iter000_rep003 STARTED\n", "[27.01|09:21:33] Waiting for job ss_iter000_rep000 to finish\n", "[27.01|09:21:33] JOB plamsjob/ps_cond005/ss_iter000_rep002 RUNNING\n", "[27.01|09:21:33] JOB plamsjob/ps_cond005/ss_iter000_rep001 RUNNING\n", "[27.01|09:21:33] JOB plamsjob/ps_cond005/ss_iter000_rep003 RUNNING\n", "[27.01|09:21:55] JOB plamsjob/ps_cond004/ss_scaling FINISHED\n", "[27.01|09:21:55] JOB plamsjob/ps_cond004/ss_scaling SUCCESSFUL\n", "[27.01|09:21:55] id PE kind orig_pexp sf new_pexp label\n", "[27.01|09:21:55] 0 0.00026 fast 1.00000e+07 1.14064e-02 1.14064e+05 CO_adsorption\n", "[27.01|09:21:55] 1 0.00010 fast 1.00000e+07 4.68062e-03 4.68062e+04 O2_adsorption\n", "[27.01|09:21:55] 2 0.00242 fast 1.00000e+06 1.60779e-02 1.60779e+04 O_diffusion\n", "[27.01|09:21:55] 3 0.00299 fast 1.00000e+06 3.36184e-02 3.36184e+04 CO_diffusion\n", "[27.01|09:21:55] 4 1.00000 slow 4.50000e+02 1.00000e+00 4.50000e+02 CO_oxidation\n", "[27.01|09:21:55] JOB ps_cond004/ss_iter000_rep000 Steady State: NEW\n", "[27.01|09:21:55] JOB ps_cond004/ss_iter000_rep001 Steady State: NEW\n", "[27.01|09:21:55] JOB ps_cond004/ss_iter000_rep002 Steady State: NEW\n", "[27.01|09:21:55] JOB ps_cond004/ss_iter000_rep003 Steady State: NEW\n", "[27.01|09:21:55] JOB plamsjob/ps_cond004/ss_iter000_rep000 STARTED\n", "[27.01|09:21:55] JOB plamsjob/ps_cond004/ss_iter000_rep001 STARTED\n", "[27.01|09:21:55] JOB plamsjob/ps_cond004/ss_iter000_rep000 RUNNING\n", "[27.01|09:21:55] JOB plamsjob/ps_cond004/ss_iter000_rep002 STARTED\n", "[27.01|09:21:55] JOB plamsjob/ps_cond004/ss_iter000_rep001 RUNNING\n", "[27.01|09:21:55] JOB plamsjob/ps_cond004/ss_iter000_rep003 STARTED\n", "[27.01|09:21:55] JOB plamsjob/ps_cond004/ss_iter000_rep002 RUNNING\n", "[27.01|09:21:55] Waiting for job ss_iter000_rep000 to finish\n", "[27.01|09:21:55] JOB plamsjob/ps_cond004/ss_iter000_rep003 RUNNING\n", "[27.01|09:22:00] JOB plamsjob/ps_cond007/ss_iter000_rep000 FINISHED\n", "[27.01|09:22:00] JOB plamsjob/ps_cond007/ss_iter000_rep000 SUCCESSFUL\n", "[27.01|09:22:00] Waiting for job ss_iter000_rep001 to finish\n", "[27.01|09:22:09] JOB plamsjob/ps_cond007/ss_iter000_rep001 FINISHED\n", "[27.01|09:22:10] JOB plamsjob/ps_cond007/ss_iter000_rep001 SUCCESSFUL\n", "[27.01|09:22:10] Waiting for job ss_iter000_rep002 to finish\n", "[27.01|09:22:25] JOB plamsjob/ps_cond007/ss_iter000_rep002 FINISHED\n", "[27.01|09:22:25] JOB plamsjob/ps_cond007/ss_iter000_rep002 SUCCESSFUL\n", "[27.01|09:22:25] Waiting for job ss_iter000_rep003 to finish\n", "[27.01|09:22:39] JOB plamsjob/ps_cond007/ss_iter000_rep003 FINISHED\n", "[27.01|09:22:39] JOB plamsjob/ps_cond007/ss_iter000_rep003 SUCCESSFUL\n", "[27.01|09:22:39] Replica #0\n", "[27.01|09:22:39] species TOF error ratio conv?\n", "[27.01|09:22:40] CO -258.33333 1811.76439 7.01328 False\n", "[27.01|09:22:40] O2 -337.50000 685.25176 2.03038 False\n", "[27.01|09:22:40] CO2 258.33333 199.63464 0.77278 False\n", "[27.01|09:22:40] Replica #1\n", "[27.01|09:22:40] species TOF error ratio conv?\n", "[27.01|09:22:40] CO 241.66667 1176.00922 4.86625 False\n", "[27.01|09:22:40] O2 -229.16667 267.71795 1.16822 False\n", "[27.01|09:22:40] CO2 304.16667 146.74471 0.48245 False\n", "[27.01|09:22:41] Replica #2\n", "[27.01|09:22:41] species TOF error ratio conv?\n", "[27.01|09:22:41] CO -41.66667 1789.81145 42.95547 False\n", "[27.01|09:22:41] O2 8.33333 281.75623 33.81075 False\n", "[27.01|09:22:41] CO2 250.00000 193.91794 0.77567 False\n", "[27.01|09:22:42] Replica #3\n", "[27.01|09:22:42] species TOF error ratio conv?\n", "[27.01|09:22:42] CO -575.00000 62.10344 0.10801 False\n", "[27.01|09:22:42] O2 -104.16667 644.15173 6.18386 False\n", "[27.01|09:22:42] CO2 354.16667 159.34506 0.44992 False\n", "[27.01|09:22:42] Average\n", "[27.01|09:22:42] species TOF error ratio conv?\n", "[27.01|09:22:42] CO -158.33333 280.36254 1.77071 False\n", "[27.01|09:22:42] O2 -165.62500 148.71635 0.89791 False\n", "[27.01|09:22:42] CO2 291.66667 49.90866 0.17112 False\n", "[27.01|09:22:42] JOB plamsjob/ps_cond007 Steady State Convergence: NO CONVERGENCE REACHED YET\n", "[27.01|09:22:42] JOB ps_cond007/ss_iter001_rep000 Steady State: NEW (dep=ps_cond007/ss_iter000_rep000)\n", "[27.01|09:22:42] JOB ps_cond007/ss_iter001_rep001 Steady State: NEW (dep=ps_cond007/ss_iter000_rep001)\n", "[27.01|09:22:42] JOB ps_cond007/ss_iter001_rep002 Steady State: NEW (dep=ps_cond007/ss_iter000_rep002)\n", "[27.01|09:22:42] JOB ps_cond007/ss_iter001_rep003 Steady State: NEW (dep=ps_cond007/ss_iter000_rep003)\n", "[27.01|09:22:42] JOB plamsjob/ps_cond007/ss_iter001_rep000 STARTED\n", "[27.01|09:22:42] JOB plamsjob/ps_cond007/ss_iter001_rep001 STARTED\n", "[27.01|09:22:42] JOB plamsjob/ps_cond007/ss_iter001_rep002 STARTED\n", "[27.01|09:22:43] JOB plamsjob/ps_cond007/ss_iter001_rep003 STARTED\n", "[27.01|09:22:43] Waiting for job ss_iter001_rep000 to finish\n", "[27.01|09:22:43] JOB plamsjob/ps_cond007/ss_iter001_rep000 RUNNING\n", "[27.01|09:22:43] JOB plamsjob/ps_cond007/ss_iter001_rep001 RUNNING\n", "[27.01|09:22:43] JOB plamsjob/ps_cond007/ss_iter001_rep002 RUNNING\n", "[27.01|09:22:43] JOB plamsjob/ps_cond007/ss_iter001_rep003 RUNNING\n", "[27.01|09:22:54] JOB plamsjob/ps_cond006/ss_iter000_rep000 FINISHED\n", "[27.01|09:22:54] JOB plamsjob/ps_cond006/ss_iter000_rep000 SUCCESSFUL\n", "[27.01|09:22:54] Waiting for job ss_iter000_rep001 to finish\n", "[27.01|09:22:57] JOB plamsjob/ps_cond003/ss_scaling FINISHED\n", "[27.01|09:22:57] JOB plamsjob/ps_cond003/ss_scaling SUCCESSFUL\n", "[27.01|09:22:58] id PE kind orig_pexp sf new_pexp label\n", "[27.01|09:22:58] 0 0.00028 fast 1.00000e+07 1.23682e-02 1.23682e+05 CO_adsorption\n", "[27.01|09:22:58] 1 0.00009 fast 1.00000e+07 3.37546e-03 3.37546e+04 O2_adsorption\n", "[27.01|09:22:58] 2 -0.00055 fast 1.00000e+06 1.24675e-02 1.24675e+04 O_diffusion\n", "[27.01|09:22:58] 3 -0.00132 fast 1.00000e+06 3.60516e-02 3.60516e+04 CO_diffusion\n", "[27.01|09:22:58] 4 1.00000 slow 4.50000e+02 1.00000e+00 4.50000e+02 CO_oxidation\n", "[27.01|09:22:58] JOB ps_cond003/ss_iter000_rep000 Steady State: NEW\n", "[27.01|09:22:58] JOB ps_cond003/ss_iter000_rep001 Steady State: NEW\n", "[27.01|09:22:58] JOB ps_cond003/ss_iter000_rep002 Steady State: NEW\n", "[27.01|09:22:58] JOB ps_cond003/ss_iter000_rep003 Steady State: NEW\n", "[27.01|09:22:58] JOB plamsjob/ps_cond003/ss_iter000_rep000 STARTED\n", "[27.01|09:22:58] JOB plamsjob/ps_cond003/ss_iter000_rep001 STARTED\n", "[27.01|09:22:58] JOB plamsjob/ps_cond003/ss_iter000_rep002 STARTED\n", "[27.01|09:22:58] JOB plamsjob/ps_cond003/ss_iter000_rep003 STARTED\n", "[27.01|09:22:58] JOB plamsjob/ps_cond003/ss_iter000_rep001 RUNNING\n", "[27.01|09:22:58] JOB plamsjob/ps_cond003/ss_iter000_rep000 RUNNING\n", "[27.01|09:22:58] JOB plamsjob/ps_cond003/ss_iter000_rep002 RUNNING\n", "[27.01|09:22:58] Waiting for job ss_iter000_rep000 to finish\n", "[27.01|09:22:58] JOB plamsjob/ps_cond003/ss_iter000_rep003 RUNNING\n", "[27.01|09:23:08] JOB plamsjob/ps_cond006/ss_iter000_rep001 FINISHED\n", "[27.01|09:23:08] JOB plamsjob/ps_cond006/ss_iter000_rep001 SUCCESSFUL\n", "[27.01|09:23:08] Waiting for job ss_iter000_rep002 to finish\n", "[27.01|09:23:11] JOB plamsjob/ps_cond006/ss_iter000_rep002 FINISHED\n", "[27.01|09:23:11] JOB plamsjob/ps_cond006/ss_iter000_rep002 SUCCESSFUL\n", "[27.01|09:23:11] Waiting for job ss_iter000_rep003 to finish\n", "[27.01|09:23:16] JOB plamsjob/ps_cond006/ss_iter000_rep003 FINISHED\n", "[27.01|09:23:16] JOB plamsjob/ps_cond006/ss_iter000_rep003 SUCCESSFUL\n", "[27.01|09:23:17] Replica #0\n", "[27.01|09:23:17] species TOF error ratio conv?\n", "[27.01|09:23:17] CO -541.66667 1496.07868 2.76199 False\n", "[27.01|09:23:17] O2 -12.50000 646.14447 51.69156 False\n", "[27.01|09:23:17] CO2 375.00000 135.35132 0.36094 False\n", "[27.01|09:23:17] Replica #1\n", "[27.01|09:23:17] species TOF error ratio conv?\n", "[27.01|09:23:17] CO -1220.83333 4366.86280 3.57695 False\n", "[27.01|09:23:17] O2 141.66667 803.95379 5.67497 False\n", "[27.01|09:23:17] CO2 320.83333 416.98812 1.29970 False\n", "[27.01|09:23:17] Replica #2\n", "[27.01|09:23:17] species TOF error ratio conv?\n", "[27.01|09:23:17] CO -366.66667 471.26380 1.28526 False\n", "[27.01|09:23:17] O2 -129.16667 1572.43579 12.17370 False\n", "[27.01|09:23:17] CO2 366.66667 295.12751 0.80489 False\n", "[27.01|09:23:18] Replica #3\n", "[27.01|09:23:18] species TOF error ratio conv?\n", "[27.01|09:23:18] CO -670.83333 1257.62666 1.87472 False\n", "[27.01|09:23:18] O2 -420.83333 766.50175 1.82139 False\n", "[27.01|09:23:18] CO2 400.00000 135.35132 0.33838 False\n", "[27.01|09:23:18] JOB plamsjob/ps_cond005/ss_iter000_rep000 FINISHED\n", "[27.01|09:23:18] JOB plamsjob/ps_cond005/ss_iter000_rep000 SUCCESSFUL\n", "[27.01|09:23:18] Waiting for job ss_iter000_rep001 to finish\n", "[27.01|09:23:18] Average\n", "[27.01|09:23:18] species TOF error ratio conv?\n", "[27.01|09:23:18] CO -700.00000 507.56743 0.72510 False\n", "[27.01|09:23:18] O2 -105.20833 433.08061 4.11641 False\n", "[27.01|09:23:18] CO2 365.62500 122.00403 0.33369 False\n", "[27.01|09:23:18] JOB plamsjob/ps_cond006 Steady State Convergence: NO CONVERGENCE REACHED YET\n", "[27.01|09:23:18] JOB ps_cond006/ss_iter001_rep000 Steady State: NEW (dep=ps_cond006/ss_iter000_rep000)\n", "[27.01|09:23:18] JOB ps_cond006/ss_iter001_rep001 Steady State: NEW (dep=ps_cond006/ss_iter000_rep001)\n", "[27.01|09:23:18] JOB ps_cond006/ss_iter001_rep002 Steady State: NEW (dep=ps_cond006/ss_iter000_rep002)\n", "[27.01|09:23:18] JOB ps_cond006/ss_iter001_rep003 Steady State: NEW (dep=ps_cond006/ss_iter000_rep003)\n", "[27.01|09:23:18] JOB plamsjob/ps_cond006/ss_iter001_rep000 STARTED\n", "[27.01|09:23:18] JOB plamsjob/ps_cond006/ss_iter001_rep001 STARTED\n", "[27.01|09:23:18] JOB plamsjob/ps_cond006/ss_iter001_rep002 STARTED\n", "[27.01|09:23:18] JOB plamsjob/ps_cond006/ss_iter001_rep000 RUNNING\n", "[27.01|09:23:18] JOB plamsjob/ps_cond006/ss_iter001_rep001 RUNNING\n", "[27.01|09:23:18] JOB plamsjob/ps_cond006/ss_iter001_rep003 STARTED\n", "[27.01|09:23:18] Waiting for job ss_iter001_rep000 to finish\n", "[27.01|09:23:18] JOB plamsjob/ps_cond006/ss_iter001_rep002 RUNNING\n", "[27.01|09:23:18] JOB plamsjob/ps_cond006/ss_iter001_rep003 RUNNING\n", "[27.01|09:23:22] JOB plamsjob/ps_cond005/ss_iter000_rep002 FINISHED\n", "[27.01|09:23:22] JOB plamsjob/ps_cond005/ss_iter000_rep002 SUCCESSFUL\n", "[27.01|09:23:23] JOB plamsjob/ps_cond005/ss_iter000_rep001 FINISHED\n", "[27.01|09:23:23] JOB plamsjob/ps_cond005/ss_iter000_rep001 SUCCESSFUL\n", "[27.01|09:23:23] Waiting for job ss_iter000_rep003 to finish\n", "[27.01|09:23:26] JOB plamsjob/ps_cond004/ss_iter000_rep000 FINISHED\n", "[27.01|09:23:26] JOB plamsjob/ps_cond004/ss_iter000_rep000 SUCCESSFUL\n", "[27.01|09:23:26] Waiting for job ss_iter000_rep001 to finish\n", "[27.01|09:23:27] JOB plamsjob/ps_cond005/ss_iter000_rep003 FINISHED\n", "[27.01|09:23:27] JOB plamsjob/ps_cond005/ss_iter000_rep003 SUCCESSFUL\n", "[27.01|09:23:27] Replica #0\n", "[27.01|09:23:27] species TOF error ratio conv?\n", "[27.01|09:23:27] CO -579.16667 1539.28032 2.65775 False\n", "[27.01|09:23:27] O2 -29.16667 1050.87638 36.03005 False\n", "[27.01|09:23:27] CO2 437.50000 296.21454 0.67706 False\n", "[27.01|09:23:28] Replica #1\n", "[27.01|09:23:28] species TOF error ratio conv?\n", "[27.01|09:23:28] CO 245.83333 2130.91142 8.66811 False\n", "[27.01|09:23:28] O2 -283.33333 1059.55705 3.73961 False\n", "[27.01|09:23:28] CO2 379.16667 288.51934 0.76093 False\n", "[27.01|09:23:28] JOB plamsjob/ps_cond002/ss_scaling FINISHED\n", "[27.01|09:23:28] Replica #2\n", "[27.01|09:23:28] species TOF error ratio conv?\n", "[27.01|09:23:28] JOB plamsjob/ps_cond002/ss_scaling SUCCESSFUL\n", "[27.01|09:23:28] CO -279.16667 577.87356 2.06999 False\n", "[27.01|09:23:28] O2 154.16667 584.50965 3.79141 False\n", "[27.01|09:23:28] CO2 325.00000 327.15019 1.00662 False\n", "[27.01|09:23:28] id PE kind orig_pexp sf new_pexp label\n", "[27.01|09:23:28] 0 0.00031 fast 1.00000e+07 1.52033e-02 1.52033e+05 CO_adsorption\n", "[27.01|09:23:28] 1 0.00008 fast 1.00000e+07 2.58600e-03 2.58600e+04 O2_adsorption\n", "[27.01|09:23:28] 2 -0.00103 fast 1.00000e+06 1.01481e-02 1.01481e+04 O_diffusion\n", "[27.01|09:23:28] 3 -0.00065 fast 1.00000e+06 4.34336e-02 4.34336e+04 CO_diffusion\n", "[27.01|09:23:28] 4 1.00000 slow 4.50000e+02 1.00000e+00 4.50000e+02 CO_oxidation\n", "[27.01|09:23:28] JOB ps_cond002/ss_iter000_rep000 Steady State: NEW\n", "[27.01|09:23:28] JOB ps_cond002/ss_iter000_rep001 Steady State: NEW\n", "[27.01|09:23:29] JOB ps_cond002/ss_iter000_rep002 Steady State: NEW\n", "[27.01|09:23:29] JOB ps_cond002/ss_iter000_rep003 Steady State: NEW\n", "[27.01|09:23:29] JOB plamsjob/ps_cond002/ss_iter000_rep000 STARTED\n", "[27.01|09:23:29] JOB plamsjob/ps_cond002/ss_iter000_rep001 STARTED\n", "[27.01|09:23:29] JOB plamsjob/ps_cond002/ss_iter000_rep000 RUNNING\n", "[27.01|09:23:29] JOB plamsjob/ps_cond002/ss_iter000_rep002 STARTED\n", "[27.01|09:23:29] JOB plamsjob/ps_cond002/ss_iter000_rep001 RUNNING\n", "[27.01|09:23:29] JOB plamsjob/ps_cond002/ss_iter000_rep003 STARTED\n", "[27.01|09:23:29] JOB plamsjob/ps_cond002/ss_iter000_rep002 RUNNING\n", "[27.01|09:23:29] Waiting for job ss_iter000_rep000 to finish\n", "[27.01|09:23:29] JOB plamsjob/ps_cond002/ss_iter000_rep003 RUNNING\n", "[27.01|09:23:29] Replica #3\n", "[27.01|09:23:29] species TOF error ratio conv?\n", "[27.01|09:23:29] CO -345.83333 2558.58145 7.39831 False\n", "[27.01|09:23:29] O2 -50.00000 598.90391 11.97808 False\n", "[27.01|09:23:29] CO2 166.66667 71.71088 0.43027 False\n", "[27.01|09:23:29] Average\n", "[27.01|09:23:29] species TOF error ratio conv?\n", "[27.01|09:23:29] CO -239.58333 1575.44140 6.57576 False\n", "[27.01|09:23:29] O2 -52.08333 122.82451 2.35823 False\n", "[27.01|09:23:29] CO2 327.08333 93.26292 0.28514 False\n", "[27.01|09:23:29] JOB plamsjob/ps_cond005 Steady State Convergence: NO CONVERGENCE REACHED YET\n", "[27.01|09:23:29] JOB ps_cond005/ss_iter001_rep000 Steady State: NEW (dep=ps_cond005/ss_iter000_rep000)\n", "[27.01|09:23:29] JOB ps_cond005/ss_iter001_rep001 Steady State: NEW (dep=ps_cond005/ss_iter000_rep001)\n", "[27.01|09:23:29] JOB ps_cond005/ss_iter001_rep002 Steady State: NEW (dep=ps_cond005/ss_iter000_rep002)\n", "[27.01|09:23:29] JOB ps_cond005/ss_iter001_rep003 Steady State: NEW (dep=ps_cond005/ss_iter000_rep003)\n", "[27.01|09:23:29] JOB plamsjob/ps_cond005/ss_iter001_rep000 STARTED\n", "[27.01|09:23:29] JOB plamsjob/ps_cond005/ss_iter001_rep001 STARTED\n", "[27.01|09:23:29] JOB plamsjob/ps_cond005/ss_iter001_rep002 STARTED\n", "[27.01|09:23:29] JOB plamsjob/ps_cond005/ss_iter001_rep000 RUNNING\n", "[27.01|09:23:29] JOB plamsjob/ps_cond005/ss_iter001_rep003 STARTED\n", "[27.01|09:23:29] Waiting for job ss_iter001_rep000 to finish\n", "[27.01|09:23:29] JOB plamsjob/ps_cond005/ss_iter001_rep001 RUNNING\n", "[27.01|09:23:29] JOB plamsjob/ps_cond005/ss_iter001_rep002 RUNNING\n", "[27.01|09:23:29] JOB plamsjob/ps_cond005/ss_iter001_rep003 RUNNING\n", "[27.01|09:23:30] JOB plamsjob/ps_cond004/ss_iter000_rep001 FINISHED\n", "[27.01|09:23:30] JOB plamsjob/ps_cond004/ss_iter000_rep001 SUCCESSFUL\n", "[27.01|09:23:30] Waiting for job ss_iter000_rep002 to finish\n", "[27.01|09:23:31] JOB plamsjob/ps_cond004/ss_iter000_rep002 FINISHED\n", "[27.01|09:23:31] JOB plamsjob/ps_cond004/ss_iter000_rep002 SUCCESSFUL\n", "[27.01|09:23:31] Waiting for job ss_iter000_rep003 to finish\n", "[27.01|09:23:33] JOB plamsjob/ps_cond004/ss_iter000_rep003 FINISHED\n", "[27.01|09:23:33] JOB plamsjob/ps_cond004/ss_iter000_rep003 SUCCESSFUL\n", "[27.01|09:23:33] Replica #0\n", "[27.01|09:23:33] species TOF error ratio conv?\n", "[27.01|09:23:33] CO 20.83333 791.86963 38.00974 False\n", "[27.01|09:23:33] O2 50.00000 564.93656 11.29873 False\n", "[27.01|09:23:33] CO2 325.00000 193.91794 0.59667 False\n", "[27.01|09:23:33] Replica #1\n", "[27.01|09:23:33] species TOF error ratio conv?\n", "[27.01|09:23:34] CO -312.50000 575.08593 1.84027 False\n", "[27.01|09:23:34] O2 -287.50000 111.95857 0.38942 False\n", "[27.01|09:23:34] CO2 225.00000 53.78316 0.23904 False\n", "[27.01|09:23:34] Replica #2\n", "[27.01|09:23:34] species TOF error ratio conv?\n", "[27.01|09:23:34] CO 83.33333 621.29314 7.45552 False\n", "[27.01|09:23:34] O2 -225.00000 268.91580 1.19518 False\n", "[27.01|09:23:34] CO2 283.33333 181.94648 0.64216 False\n", "[27.01|09:23:35] Replica #3\n", "[27.01|09:23:35] species TOF error ratio conv?\n", "[27.01|09:23:35] CO -370.83333 1050.41752 2.83259 False\n", "[27.01|09:23:35] O2 -95.83333 512.43181 5.34711 False\n", "[27.01|09:23:35] CO2 312.50000 135.35132 0.43312 False\n", "[27.01|09:23:35] Average\n", "[27.01|09:23:35] species TOF error ratio conv?\n", "[27.01|09:23:35] CO -144.79167 214.19687 1.47935 False\n", "[27.01|09:23:35] O2 -139.58333 240.81773 1.72526 False\n", "[27.01|09:23:35] CO2 286.45833 67.82391 0.23677 False\n", "[27.01|09:23:35] JOB plamsjob/ps_cond004 Steady State Convergence: NO CONVERGENCE REACHED YET\n", "[27.01|09:23:35] JOB ps_cond004/ss_iter001_rep000 Steady State: NEW (dep=ps_cond004/ss_iter000_rep000)\n", "[27.01|09:23:35] JOB ps_cond004/ss_iter001_rep001 Steady State: NEW (dep=ps_cond004/ss_iter000_rep001)\n", "[27.01|09:23:35] JOB ps_cond004/ss_iter001_rep002 Steady State: NEW (dep=ps_cond004/ss_iter000_rep002)\n", "[27.01|09:23:35] JOB ps_cond004/ss_iter001_rep003 Steady State: NEW (dep=ps_cond004/ss_iter000_rep003)\n", "[27.01|09:23:35] JOB plamsjob/ps_cond004/ss_iter001_rep000 STARTED\n", "[27.01|09:23:35] JOB plamsjob/ps_cond004/ss_iter001_rep001 STARTED\n", "[27.01|09:23:35] JOB plamsjob/ps_cond004/ss_iter001_rep002 STARTED\n", "[27.01|09:23:35] JOB plamsjob/ps_cond004/ss_iter001_rep000 RUNNING\n", "[27.01|09:23:35] JOB plamsjob/ps_cond004/ss_iter001_rep003 STARTED\n", "[27.01|09:23:35] JOB plamsjob/ps_cond004/ss_iter001_rep002 RUNNING\n", "[27.01|09:23:35] Waiting for job ss_iter001_rep000 to finish\n", "[27.01|09:23:35] JOB plamsjob/ps_cond004/ss_iter001_rep001 RUNNING\n", "[27.01|09:23:35] JOB plamsjob/ps_cond004/ss_iter001_rep003 RUNNING\n", "[27.01|09:24:50] JOB plamsjob/ps_cond007/ss_iter001_rep000 FINISHED\n", "[27.01|09:24:50] JOB plamsjob/ps_cond007/ss_iter001_rep001 FINISHED\n", "[27.01|09:24:51] JOB plamsjob/ps_cond007/ss_iter001_rep000 SUCCESSFUL\n", "[27.01|09:24:51] Waiting for job ss_iter001_rep002 to finish\n", "[27.01|09:24:52] JOB plamsjob/ps_cond007/ss_iter001_rep001 SUCCESSFUL\n", "[27.01|09:24:54] JOB plamsjob/ps_cond007/ss_iter001_rep002 FINISHED\n", "[27.01|09:24:54] JOB plamsjob/ps_cond007/ss_iter001_rep002 SUCCESSFUL\n", "[27.01|09:24:54] Waiting for job ss_iter001_rep003 to finish\n", "[27.01|09:24:55] JOB plamsjob/ps_cond001/ss_scaling FINISHED\n", "[27.01|09:24:55] JOB plamsjob/ps_cond001/ss_scaling SUCCESSFUL\n", "[27.01|09:24:55] id PE kind orig_pexp sf new_pexp label\n", "[27.01|09:24:55] 0 0.00035 fast 1.00000e+07 1.79616e-02 1.79616e+05 CO_adsorption\n", "[27.01|09:24:55] 1 0.00006 fast 1.00000e+07 1.63505e-03 1.63505e+04 O2_adsorption\n", "[27.01|09:24:55] 2 -0.00099 fast 1.00000e+06 6.78552e-03 6.78552e+03 O_diffusion\n", "[27.01|09:24:55] 3 -0.00225 fast 1.00000e+06 5.04128e-02 5.04128e+04 CO_diffusion\n", "[27.01|09:24:55] 4 1.00000 slow 4.50000e+02 1.00000e+00 4.50000e+02 CO_oxidation\n", "[27.01|09:24:55] JOB ps_cond001/ss_iter000_rep000 Steady State: NEW\n", "[27.01|09:24:55] JOB ps_cond001/ss_iter000_rep001 Steady State: NEW\n", "[27.01|09:24:55] JOB ps_cond001/ss_iter000_rep002 Steady State: NEW\n", "[27.01|09:24:55] JOB ps_cond001/ss_iter000_rep003 Steady State: NEW\n", "[27.01|09:24:55] JOB plamsjob/ps_cond001/ss_iter000_rep000 STARTED\n", "[27.01|09:24:55] JOB plamsjob/ps_cond001/ss_iter000_rep001 STARTED\n", "[27.01|09:24:55] JOB plamsjob/ps_cond001/ss_iter000_rep000 RUNNING\n", "[27.01|09:24:55] JOB plamsjob/ps_cond001/ss_iter000_rep002 STARTED\n", "[27.01|09:24:55] JOB plamsjob/ps_cond001/ss_iter000_rep001 RUNNING\n", "[27.01|09:24:55] JOB plamsjob/ps_cond001/ss_iter000_rep003 STARTED\n", "[27.01|09:24:55] JOB plamsjob/ps_cond001/ss_iter000_rep002 RUNNING\n", "[27.01|09:24:55] Waiting for job ss_iter000_rep000 to finish\n", "[27.01|09:24:55] JOB plamsjob/ps_cond001/ss_iter000_rep003 RUNNING\n", "[27.01|09:24:56] JOB plamsjob/ps_cond003/ss_iter000_rep001 FINISHED\n", "[27.01|09:24:56] JOB plamsjob/ps_cond003/ss_iter000_rep001 SUCCESSFUL\n", "[27.01|09:24:58] JOB plamsjob/ps_cond003/ss_iter000_rep000 FINISHED\n", "[27.01|09:24:58] JOB plamsjob/ps_cond003/ss_iter000_rep000 SUCCESSFUL\n", "[27.01|09:24:58] Waiting for job ss_iter000_rep002 to finish\n", "[27.01|09:24:58] JOB plamsjob/ps_cond003/ss_iter000_rep002 FINISHED\n", "[27.01|09:24:58] JOB plamsjob/ps_cond003/ss_iter000_rep002 SUCCESSFUL\n", "[27.01|09:24:58] Waiting for job ss_iter000_rep003 to finish\n", "[27.01|09:25:00] JOB plamsjob/ps_cond003/ss_iter000_rep003 FINISHED\n", "[27.01|09:25:00] JOB plamsjob/ps_cond003/ss_iter000_rep003 SUCCESSFUL\n", "[27.01|09:25:00] Replica #0\n", "[27.01|09:25:00] species TOF error ratio conv?\n", "[27.01|09:25:00] CO -562.50000 1618.26844 2.87692 False\n", "[27.01|09:25:00] O2 183.33333 740.91602 4.04136 False\n", "[27.01|09:25:00] CO2 291.66667 125.49404 0.43027 False\n", "[27.01|09:25:01] Replica #1\n", "[27.01|09:25:01] species TOF error ratio conv?\n", "[27.01|09:25:01] CO -208.33333 2614.49839 12.54959 False\n", "[27.01|09:25:01] O2 4.16667 1565.06015 375.61444 False\n", "[27.01|09:25:01] CO2 275.00000 164.31027 0.59749 False\n", "[27.01|09:25:01] Replica #2\n", "[27.01|09:25:01] species TOF error ratio conv?\n", "[27.01|09:25:01] CO -287.50000 710.12782 2.47001 False\n", "[27.01|09:25:01] O2 -225.00000 549.36103 2.44160 False\n", "[27.01|09:25:01] CO2 258.33333 374.34178 1.44906 False\n", "[27.01|09:25:02] Replica #3\n", "[27.01|09:25:02] species TOF error ratio conv?\n", "[27.01|09:25:02] CO -179.16667 586.15693 3.27157 False\n", "[27.01|09:25:02] O2 -450.00000 1061.22410 2.35828 False\n", "[27.01|09:25:02] CO2 195.83333 237.16144 1.21104 False\n", "[27.01|09:25:02] Average\n", "[27.01|09:25:02] species TOF error ratio conv?\n", "[27.01|09:25:02] CO -309.37500 1125.70520 3.63864 False\n", "[27.01|09:25:02] O2 -121.87500 837.24562 6.86971 False\n", "[27.01|09:25:02] CO2 255.20833 58.77996 0.23032 False\n", "[27.01|09:25:02] JOB plamsjob/ps_cond003 Steady State Convergence: NO CONVERGENCE REACHED YET\n", "[27.01|09:25:02] JOB ps_cond003/ss_iter001_rep000 Steady State: NEW (dep=ps_cond003/ss_iter000_rep000)\n", "[27.01|09:25:02] JOB ps_cond003/ss_iter001_rep001 Steady State: NEW (dep=ps_cond003/ss_iter000_rep001)\n", "[27.01|09:25:02] JOB ps_cond003/ss_iter001_rep002 Steady State: NEW (dep=ps_cond003/ss_iter000_rep002)\n", "[27.01|09:25:02] JOB ps_cond003/ss_iter001_rep003 Steady State: NEW (dep=ps_cond003/ss_iter000_rep003)\n", "[27.01|09:25:02] JOB plamsjob/ps_cond003/ss_iter001_rep000 STARTED\n", "[27.01|09:25:02] JOB plamsjob/ps_cond003/ss_iter001_rep001 STARTED\n", "[27.01|09:25:02] JOB plamsjob/ps_cond003/ss_iter001_rep002 STARTED\n", "[27.01|09:25:02] JOB plamsjob/ps_cond003/ss_iter001_rep003 STARTED\n", "[27.01|09:25:02] JOB plamsjob/ps_cond003/ss_iter001_rep000 RUNNING\n", "[27.01|09:25:02] JOB plamsjob/ps_cond003/ss_iter001_rep001 RUNNING\n", "[27.01|09:25:02] Waiting for job ss_iter001_rep000 to finish\n", "[27.01|09:25:02] JOB plamsjob/ps_cond003/ss_iter001_rep002 RUNNING\n", "[27.01|09:25:02] JOB plamsjob/ps_cond003/ss_iter001_rep003 RUNNING\n", "[27.01|09:25:07] JOB plamsjob/ps_cond008/ss_scaling FINISHED\n", "[27.01|09:25:07] JOB plamsjob/ps_cond008/ss_scaling SUCCESSFUL\n", "[27.01|09:25:07] id PE kind orig_pexp sf new_pexp label\n", "[27.01|09:25:07] 0 0.00024 fast 1.00000e+07 7.82195e-03 7.82195e+04 CO_adsorption\n", "[27.01|09:25:07] 1 0.00019 fast 1.00000e+07 1.57789e-02 1.57789e+05 O2_adsorption\n", "[27.01|09:25:07] 2 0.00106 fast 1.00000e+06 3.37430e-02 3.37430e+04 O_diffusion\n", "[27.01|09:25:07] 3 0.00003 fast 1.00000e+06 2.35291e-02 2.35291e+04 CO_diffusion\n", "[27.01|09:25:07] 4 1.00000 slow 4.50000e+02 1.00000e+00 4.50000e+02 CO_oxidation\n", "[27.01|09:25:07] JOB ps_cond008/ss_iter000_rep000 Steady State: NEW\n", "[27.01|09:25:07] JOB ps_cond008/ss_iter000_rep001 Steady State: NEW\n", "[27.01|09:25:07] JOB ps_cond008/ss_iter000_rep002 Steady State: NEW\n", "[27.01|09:25:07] JOB ps_cond008/ss_iter000_rep003 Steady State: NEW\n", "[27.01|09:25:07] JOB plamsjob/ps_cond008/ss_iter000_rep000 STARTED\n", "[27.01|09:25:07] JOB plamsjob/ps_cond008/ss_iter000_rep001 STARTED\n", "[27.01|09:25:07] JOB plamsjob/ps_cond008/ss_iter000_rep000 RUNNING\n", "[27.01|09:25:07] JOB plamsjob/ps_cond008/ss_iter000_rep002 STARTED\n", "[27.01|09:25:07] JOB plamsjob/ps_cond008/ss_iter000_rep001 RUNNING\n", "[27.01|09:25:07] JOB plamsjob/ps_cond008/ss_iter000_rep003 STARTED\n", "[27.01|09:25:07] JOB plamsjob/ps_cond008/ss_iter000_rep002 RUNNING\n", "[27.01|09:25:07] Waiting for job ss_iter000_rep000 to finish\n", "[27.01|09:25:07] JOB plamsjob/ps_cond008/ss_iter000_rep003 RUNNING\n", "[27.01|09:25:09] JOB plamsjob/ps_cond009/ss_scaling FINISHED\n", "[27.01|09:25:09] JOB plamsjob/ps_cond009/ss_scaling SUCCESSFUL\n", "[27.01|09:25:09] id PE kind orig_pexp sf new_pexp label\n", "[27.01|09:25:09] 0 0.00023 fast 1.00000e+07 6.50847e-03 6.50847e+04 CO_adsorption\n", "[27.01|09:25:09] 1 0.00027 fast 1.00000e+07 2.37200e-02 2.37200e+05 O2_adsorption\n", "[27.01|09:25:09] 2 0.00211 fast 1.00000e+06 3.97570e-02 3.97570e+04 O_diffusion\n", "[27.01|09:25:09] 3 -0.00029 fast 1.00000e+06 1.92271e-02 1.92271e+04 CO_diffusion\n", "[27.01|09:25:09] 4 1.00000 slow 4.50000e+02 1.00000e+00 4.50000e+02 CO_oxidation\n", "[27.01|09:25:09] JOB ps_cond009/ss_iter000_rep000 Steady State: NEW\n", "[27.01|09:25:09] JOB ps_cond009/ss_iter000_rep001 Steady State: NEW\n", "[27.01|09:25:09] JOB ps_cond009/ss_iter000_rep002 Steady State: NEW\n", "[27.01|09:25:09] JOB ps_cond009/ss_iter000_rep003 Steady State: NEW\n", "[27.01|09:25:09] JOB plamsjob/ps_cond009/ss_iter000_rep000 STARTED\n", "[27.01|09:25:09] JOB plamsjob/ps_cond009/ss_iter000_rep001 STARTED\n", "[27.01|09:25:09] JOB plamsjob/ps_cond009/ss_iter000_rep000 RUNNING\n", "[27.01|09:25:09] JOB plamsjob/ps_cond009/ss_iter000_rep002 STARTED\n", "[27.01|09:25:09] JOB plamsjob/ps_cond009/ss_iter000_rep001 RUNNING\n", "[27.01|09:25:09] JOB plamsjob/ps_cond009/ss_iter000_rep003 STARTED\n", "[27.01|09:25:09] JOB plamsjob/ps_cond009/ss_iter000_rep002 RUNNING\n", "[27.01|09:25:09] Waiting for job ss_iter000_rep000 to finish\n", "[27.01|09:25:09] JOB plamsjob/ps_cond009/ss_iter000_rep003 RUNNING\n", "[27.01|09:25:12] JOB plamsjob/ps_cond002/ss_iter000_rep000 FINISHED\n", "[27.01|09:25:13] JOB plamsjob/ps_cond002/ss_iter000_rep000 SUCCESSFUL\n", "[27.01|09:25:13] Waiting for job ss_iter000_rep001 to finish\n", "[27.01|09:25:15] JOB plamsjob/ps_cond000/ss_scaling FINISHED\n", "[27.01|09:25:15] JOB plamsjob/ps_cond000/ss_scaling SUCCESSFUL\n", "[27.01|09:25:15] id PE kind orig_pexp sf new_pexp label\n", "[27.01|09:25:15] 0 0.00037 fast 1.00000e+07 2.24351e-02 2.24351e+05 CO_adsorption\n", "[27.01|09:25:15] 1 0.00005 fast 1.00000e+07 6.48286e-04 6.48286e+03 O2_adsorption\n", "[27.01|09:25:15] 2 -0.00030 fast 1.00000e+06 2.82813e-03 2.82813e+03 O_diffusion\n", "[27.01|09:25:15] 3 -0.00175 fast 1.00000e+06 6.15741e-02 6.15741e+04 CO_diffusion\n", "[27.01|09:25:15] 4 1.00000 slow 4.50000e+02 1.00000e+00 4.50000e+02 CO_oxidation\n", "[27.01|09:25:15] JOB ps_cond000/ss_iter000_rep000 Steady State: NEW\n", "[27.01|09:25:15] JOB ps_cond000/ss_iter000_rep001 Steady State: NEW\n", "[27.01|09:25:15] JOB ps_cond000/ss_iter000_rep002 Steady State: NEW\n", "[27.01|09:25:15] JOB ps_cond000/ss_iter000_rep003 Steady State: NEW\n", "[27.01|09:25:15] JOB plamsjob/ps_cond000/ss_iter000_rep000 STARTED\n", "[27.01|09:25:15] JOB plamsjob/ps_cond000/ss_iter000_rep001 STARTED\n", "[27.01|09:25:15] JOB plamsjob/ps_cond000/ss_iter000_rep000 RUNNING\n", "[27.01|09:25:15] JOB plamsjob/ps_cond000/ss_iter000_rep002 STARTED\n", "[27.01|09:25:15] JOB plamsjob/ps_cond000/ss_iter000_rep001 RUNNING\n", "[27.01|09:25:15] JOB plamsjob/ps_cond000/ss_iter000_rep003 STARTED\n", "[27.01|09:25:15] JOB plamsjob/ps_cond000/ss_iter000_rep002 RUNNING\n", "[27.01|09:25:15] Waiting for job ss_iter000_rep000 to finish\n", "[27.01|09:25:15] JOB plamsjob/ps_cond000/ss_iter000_rep003 RUNNING\n", "[27.01|09:25:16] JOB plamsjob/ps_cond002/ss_iter000_rep001 FINISHED\n", "[27.01|09:25:16] JOB plamsjob/ps_cond002/ss_iter000_rep001 SUCCESSFUL\n", "[27.01|09:25:16] Waiting for job ss_iter000_rep002 to finish\n", "[27.01|09:25:20] JOB plamsjob/ps_cond010/ss_scaling FINISHED\n", "[27.01|09:25:20] JOB plamsjob/ps_cond010/ss_scaling SUCCESSFUL\n", "[27.01|09:25:21] id PE kind orig_pexp sf new_pexp label\n", "[27.01|09:25:21] 0 0.00021 fast 1.00000e+07 4.06336e-03 4.06336e+04 CO_adsorption\n", "[27.01|09:25:21] 1 0.00046 fast 1.00000e+07 4.38674e-02 4.38674e+05 O2_adsorption\n", "[27.01|09:25:21] 2 -0.00093 fast 1.00000e+06 4.39919e-02 4.39919e+04 O_diffusion\n", "[27.01|09:25:21] 3 0.00083 fast 1.00000e+06 1.15016e-02 1.15016e+04 CO_diffusion\n", "[27.01|09:25:21] 4 1.00000 slow 4.50000e+02 1.00000e+00 4.50000e+02 CO_oxidation\n", "[27.01|09:25:21] JOB ps_cond010/ss_iter000_rep000 Steady State: NEW\n", "[27.01|09:25:21] JOB ps_cond010/ss_iter000_rep001 Steady State: NEW\n", "[27.01|09:25:21] JOB ps_cond010/ss_iter000_rep002 Steady State: NEW\n", "[27.01|09:25:21] JOB ps_cond010/ss_iter000_rep003 Steady State: NEW\n", "[27.01|09:25:21] JOB plamsjob/ps_cond010/ss_iter000_rep000 STARTED\n", "[27.01|09:25:21] JOB plamsjob/ps_cond010/ss_iter000_rep001 STARTED\n", "[27.01|09:25:21] JOB plamsjob/ps_cond010/ss_iter000_rep002 STARTED\n", "[27.01|09:25:21] JOB plamsjob/ps_cond010/ss_iter000_rep000 RUNNING\n", "[27.01|09:25:21] JOB plamsjob/ps_cond010/ss_iter000_rep003 STARTED\n", "[27.01|09:25:21] Waiting for job ss_iter000_rep000 to finish\n", "[27.01|09:25:21] JOB plamsjob/ps_cond010/ss_iter000_rep001 RUNNING\n", "[27.01|09:25:21] JOB plamsjob/ps_cond010/ss_iter000_rep002 RUNNING\n", "[27.01|09:25:21] JOB plamsjob/ps_cond010/ss_iter000_rep003 RUNNING\n", "[27.01|09:25:21] JOB plamsjob/ps_cond002/ss_iter000_rep002 FINISHED\n", "[27.01|09:25:21] JOB plamsjob/ps_cond002/ss_iter000_rep002 SUCCESSFUL\n", "[27.01|09:25:21] Waiting for job ss_iter000_rep003 to finish\n", "[27.01|09:25:24] JOB plamsjob/ps_cond002/ss_iter000_rep003 FINISHED\n", "[27.01|09:25:25] JOB plamsjob/ps_cond002/ss_iter000_rep003 SUCCESSFUL\n", "[27.01|09:25:26] Replica #0\n", "[27.01|09:25:26] species TOF error ratio conv?\n", "[27.01|09:25:26] CO 179.16667 1047.19983 5.84484 False\n", "[27.01|09:25:26] O2 -275.00000 623.35896 2.26676 False\n", "[27.01|09:25:26] CO2 195.83333 304.77124 1.55628 False\n", "[27.01|09:25:27] Replica #1\n", "[27.01|09:25:27] species TOF error ratio conv?\n", "[27.01|09:25:27] CO -654.16667 836.86165 1.27928 False\n", "[27.01|09:25:27] O2 -100.00000 845.26869 8.45269 False\n", "[27.01|09:25:27] CO2 129.16667 71.71088 0.55518 False\n", "[27.01|09:25:28] Replica #2\n", "[27.01|09:25:28] species TOF error ratio conv?\n", "[27.01|09:25:28] CO -412.50000 447.83429 1.08566 False\n", "[27.01|09:25:28] O2 -50.00000 676.75658 13.53513 False\n", "[27.01|09:25:28] CO2 216.66667 89.63860 0.41372 False\n", "[27.01|09:25:29] Replica #3\n", "[27.01|09:25:29] species TOF error ratio conv?\n", "[27.01|09:25:29] CO 170.83333 758.91661 4.44244 False\n", "[27.01|09:25:29] O2 -295.83333 1041.19776 3.51954 False\n", "[27.01|09:25:29] CO2 179.16667 146.74471 0.81904 False\n", "[27.01|09:25:30] Average\n", "[27.01|09:25:30] species TOF error ratio conv?\n", "[27.01|09:25:30] CO -179.16667 710.73574 3.96690 False\n", "[27.01|09:25:30] O2 -180.20833 304.87009 1.69176 False\n", "[27.01|09:25:30] CO2 180.20833 50.50879 0.28028 False\n", "[27.01|09:25:30] JOB plamsjob/ps_cond002 Steady State Convergence: NO CONVERGENCE REACHED YET\n", "[27.01|09:25:30] JOB ps_cond002/ss_iter001_rep000 Steady State: NEW (dep=ps_cond002/ss_iter000_rep000)\n", "[27.01|09:25:30] JOB ps_cond002/ss_iter001_rep001 Steady State: NEW (dep=ps_cond002/ss_iter000_rep001)\n", "[27.01|09:25:30] JOB ps_cond002/ss_iter001_rep002 Steady State: NEW (dep=ps_cond002/ss_iter000_rep002)\n", "[27.01|09:25:30] JOB ps_cond002/ss_iter001_rep003 Steady State: NEW (dep=ps_cond002/ss_iter000_rep003)\n", "[27.01|09:25:30] JOB plamsjob/ps_cond002/ss_iter001_rep000 STARTED\n", "[27.01|09:25:30] JOB plamsjob/ps_cond002/ss_iter001_rep001 STARTED\n", "[27.01|09:25:30] JOB plamsjob/ps_cond002/ss_iter001_rep002 STARTED\n", "[27.01|09:25:30] JOB plamsjob/ps_cond002/ss_iter001_rep000 RUNNING\n", "[27.01|09:25:30] JOB plamsjob/ps_cond002/ss_iter001_rep003 STARTED\n", "[27.01|09:25:30] Waiting for job ss_iter001_rep000 to finish\n", "[27.01|09:25:30] JOB plamsjob/ps_cond002/ss_iter001_rep001 RUNNING\n", "[27.01|09:25:31] JOB plamsjob/ps_cond002/ss_iter001_rep003 RUNNING\n", "[27.01|09:25:31] JOB plamsjob/ps_cond002/ss_iter001_rep002 RUNNING\n", "[27.01|09:25:40] JOB plamsjob/ps_cond007/ss_iter001_rep003 FINISHED\n", "[27.01|09:25:41] JOB plamsjob/ps_cond007/ss_iter001_rep003 SUCCESSFUL\n", "[27.01|09:25:43] Replica #0\n", "[27.01|09:25:43] species TOF error ratio conv?\n", "[27.01|09:25:43] CO -357.77809 23.22594 0.06492 False\n", "[27.01|09:25:43] O2 -179.77869 10.98442 0.06110 False\n", "[27.01|09:25:43] CO2 357.90585 16.50389 0.04611 True\n", "[27.01|09:25:45] Replica #1\n", "[27.01|09:25:45] species TOF error ratio conv?\n", "[27.01|09:25:46] CO -348.86072 21.34644 0.06119 False\n", "[27.01|09:25:46] O2 -172.79179 13.77845 0.07974 False\n", "[27.01|09:25:46] CO2 346.04893 18.62723 0.05383 False\n", "[27.01|09:25:47] Replica #2\n", "[27.01|09:25:47] species TOF error ratio conv?\n", "[27.01|09:25:48] CO -358.20702 27.55263 0.07692 False\n", "[27.01|09:25:48] O2 -176.59413 12.79291 0.07244 False\n", "[27.01|09:25:48] CO2 353.46166 20.76740 0.05875 False\n", "[27.01|09:25:50] Replica #3\n", "[27.01|09:25:50] species TOF error ratio conv?\n", "[27.01|09:25:50] CO -348.30342 27.82309 0.07988 False\n", "[27.01|09:25:50] O2 -175.93562 12.60512 0.07165 False\n", "[27.01|09:25:50] CO2 349.80621 19.56002 0.05592 False\n", "[27.01|09:25:52] Average\n", "[27.01|09:25:52] species TOF error ratio conv?\n", "[27.01|09:25:52] CO -353.28731 15.06071 0.04263 True\n", "[27.01|09:25:52] O2 -176.27506 6.63152 0.03762 True\n", "[27.01|09:25:52] CO2 351.80566 11.21858 0.03189 True\n", "[27.01|09:25:52] JOB plamsjob/ps_cond007 Steady State Convergence: CONVERGENCE REACHED. DONE!\n", "[27.01|09:25:52] JOB plamsjob/ps_cond007 FINISHED\n", "[27.01|09:25:55] JOB plamsjob/ps_cond007 SUCCESSFUL\n", "[27.01|09:26:02] JOB plamsjob/ps_cond006/ss_iter001_rep001 FINISHED\n", "[27.01|09:26:04] JOB plamsjob/ps_cond006/ss_iter001_rep001 SUCCESSFUL\n", "[27.01|09:26:06] JOB plamsjob/ps_cond006/ss_iter001_rep000 FINISHED\n", "[27.01|09:26:07] JOB plamsjob/ps_cond006/ss_iter001_rep000 SUCCESSFUL\n", "[27.01|09:26:07] Waiting for job ss_iter001_rep002 to finish\n", "[27.01|09:26:11] JOB plamsjob/ps_cond006/ss_iter001_rep002 FINISHED\n", "[27.01|09:26:12] JOB plamsjob/ps_cond006/ss_iter001_rep002 SUCCESSFUL\n", "[27.01|09:26:12] Waiting for job ss_iter001_rep003 to finish\n", "[27.01|09:26:27] JOB plamsjob/ps_cond006/ss_iter001_rep003 FINISHED\n", "[27.01|09:26:28] JOB plamsjob/ps_cond006/ss_iter001_rep003 SUCCESSFUL\n", "[27.01|09:26:29] Replica #0\n", "[27.01|09:26:29] species TOF error ratio conv?\n", "[27.01|09:26:29] CO -345.54224 25.40953 0.07354 False\n", "[27.01|09:26:29] O2 -177.65133 7.04851 0.03968 True\n", "[27.01|09:26:29] CO2 347.02528 15.03338 0.04332 True\n", "[27.01|09:26:30] Replica #1\n", "[27.01|09:26:30] species TOF error ratio conv?\n", "[27.01|09:26:30] CO -374.94939 25.66925 0.06846 False\n", "[27.01|09:26:30] O2 -175.91649 12.88323 0.07323 False\n", "[27.01|09:26:30] CO2 365.23835 18.93718 0.05185 False\n", "[27.01|09:26:31] Replica #2\n", "[27.01|09:26:31] species TOF error ratio conv?\n", "[27.01|09:26:31] CO -356.86408 25.66749 0.07193 False\n", "[27.01|09:26:31] O2 -180.72912 11.45374 0.06338 False\n", "[27.01|09:26:31] CO2 361.60141 15.72092 0.04348 True\n", "[27.01|09:26:33] Replica #3\n", "[27.01|09:26:33] species TOF error ratio conv?\n", "[27.01|09:26:33] CO -328.77024 24.62921 0.07491 False\n", "[27.01|09:26:33] O2 -169.35852 12.11019 0.07151 False\n", "[27.01|09:26:33] CO2 335.17206 19.87546 0.05930 False\n", "[27.01|09:26:34] Average\n", "[27.01|09:26:34] species TOF error ratio conv?\n", "[27.01|09:26:34] CO -351.53149 12.25798 0.03487 True\n", "[27.01|09:26:34] O2 -175.91386 4.99494 0.02839 True\n", "[27.01|09:26:34] CO2 352.25928 8.27541 0.02349 True\n", "[27.01|09:26:34] JOB plamsjob/ps_cond006 Steady State Convergence: CONVERGENCE REACHED. DONE!\n", "[27.01|09:26:34] JOB plamsjob/ps_cond006 FINISHED\n", "[27.01|09:26:34] JOB plamsjob/ps_cond006 SUCCESSFUL\n", "[27.01|09:26:41] JOB plamsjob/ps_cond005/ss_iter001_rep000 FINISHED\n", "[27.01|09:26:42] JOB plamsjob/ps_cond005/ss_iter001_rep001 FINISHED\n", "[27.01|09:26:42] JOB plamsjob/ps_cond005/ss_iter001_rep000 SUCCESSFUL\n", "[27.01|09:26:42] Waiting for job ss_iter001_rep002 to finish\n", "[27.01|09:26:42] JOB plamsjob/ps_cond005/ss_iter001_rep001 SUCCESSFUL\n", "[27.01|09:26:42] JOB plamsjob/ps_cond005/ss_iter001_rep002 FINISHED\n", "[27.01|09:26:43] JOB plamsjob/ps_cond005/ss_iter001_rep002 SUCCESSFUL\n", "[27.01|09:26:43] Waiting for job ss_iter001_rep003 to finish\n", "[27.01|09:26:44] JOB plamsjob/ps_cond001/ss_iter000_rep001 FINISHED\n", "[27.01|09:26:44] JOB plamsjob/ps_cond001/ss_iter000_rep000 FINISHED\n", "[27.01|09:26:44] JOB plamsjob/ps_cond001/ss_iter000_rep001 SUCCESSFUL\n", "[27.01|09:26:44] JOB plamsjob/ps_cond001/ss_iter000_rep000 SUCCESSFUL\n", "[27.01|09:26:44] Waiting for job ss_iter000_rep002 to finish\n", "[27.01|09:26:45] JOB plamsjob/ps_cond001/ss_iter000_rep002 FINISHED\n", "[27.01|09:26:45] JOB plamsjob/ps_cond001/ss_iter000_rep002 SUCCESSFUL\n", "[27.01|09:26:45] Waiting for job ss_iter000_rep003 to finish\n", "[27.01|09:26:46] JOB plamsjob/ps_cond004/ss_iter001_rep000 FINISHED\n", "[27.01|09:26:46] JOB plamsjob/ps_cond004/ss_iter001_rep002 FINISHED\n", "[27.01|09:26:46] JOB plamsjob/ps_cond004/ss_iter001_rep000 SUCCESSFUL\n", "[27.01|09:26:46] Waiting for job ss_iter001_rep001 to finish\n", "[27.01|09:26:46] JOB plamsjob/ps_cond005/ss_iter001_rep003 FINISHED\n", "[27.01|09:26:46] JOB plamsjob/ps_cond001/ss_iter000_rep003 FINISHED\n", "[27.01|09:26:47] JOB plamsjob/ps_cond001/ss_iter000_rep003 SUCCESSFUL\n", "[27.01|09:26:47] JOB plamsjob/ps_cond004/ss_iter001_rep002 SUCCESSFUL\n", "[27.01|09:26:47] JOB plamsjob/ps_cond005/ss_iter001_rep003 SUCCESSFUL\n", "[27.01|09:26:47] Replica #0\n", "[27.01|09:26:47] species TOF error ratio conv?\n", "[27.01|09:26:47] CO -612.50000 1098.28319 1.79312 False\n", "[27.01|09:26:47] O2 -20.83333 715.08908 34.32428 False\n", "[27.01|09:26:47] CO2 145.83333 233.06036 1.59813 False\n", "[27.01|09:26:48] Replica #0\n", "[27.01|09:26:48] species TOF error ratio conv?\n", "[27.01|09:26:48] Replica #1\n", "[27.01|09:26:48] species TOF error ratio conv?\n", "[27.01|09:26:48] CO 91.66667 744.16235 8.11813 False\n", "[27.01|09:26:48] O2 -37.50000 705.35952 18.80959 False\n", "[27.01|09:26:48] CO2 66.66667 153.17450 2.29762 False\n", "[27.01|09:26:48] CO -318.81789 26.42163 0.08287 False\n", "[27.01|09:26:48] O2 -168.74568 9.76838 0.05789 False\n", "[27.01|09:26:48] CO2 329.12079 13.36181 0.04060 True\n", "[27.01|09:26:48] Replica #2\n", "[27.01|09:26:48] species TOF error ratio conv?\n", "[27.01|09:26:48] CO 41.66667 872.95294 20.95087 False\n", "[27.01|09:26:48] O2 33.33333 584.50965 17.53529 False\n", "[27.01|09:26:48] CO2 108.33333 187.17089 1.72773 False\n", "[27.01|09:26:48] JOB plamsjob/ps_cond004/ss_iter001_rep001 FINISHED\n", "[27.01|09:26:48] Replica #1\n", "[27.01|09:26:48] species TOF error ratio conv?\n", "[27.01|09:26:49] CO -329.36395 28.58107 0.08678 False\n", "[27.01|09:26:49] O2 -166.49057 6.82984 0.04102 True\n", "[27.01|09:26:49] CO2 328.23763 16.21783 0.04941 True\n", "[27.01|09:26:49] Replica #3\n", "[27.01|09:26:49] species TOF error ratio conv?\n", "[27.01|09:26:49] CO -37.50000 1054.38771 28.11701 False\n", "[27.01|09:26:49] O2 112.50000 541.40526 4.81249 False\n", "[27.01|09:26:49] CO2 37.50000 93.15516 2.48414 False\n", "[27.01|09:26:49] JOB plamsjob/ps_cond004/ss_iter001_rep001 SUCCESSFUL\n", "[27.01|09:26:49] Waiting for job ss_iter001_rep003 to finish\n", "[27.01|09:26:49] Average\n", "[27.01|09:26:49] species TOF error ratio conv?\n", "[27.01|09:26:50] CO -129.16667 476.09827 3.68592 False\n", "[27.01|09:26:50] O2 21.87500 337.57592 15.43204 False\n", "[27.01|09:26:50] CO2 89.58333 101.01757 1.12764 False\n", "[27.01|09:26:50] JOB plamsjob/ps_cond001 Steady State Convergence: NO CONVERGENCE REACHED YET\n", "[27.01|09:26:50] JOB ps_cond001/ss_iter001_rep000 Steady State: NEW (dep=ps_cond001/ss_iter000_rep000)\n", "[27.01|09:26:50] JOB ps_cond001/ss_iter001_rep001 Steady State: NEW (dep=ps_cond001/ss_iter000_rep001)\n", "[27.01|09:26:50] JOB ps_cond001/ss_iter001_rep002 Steady State: NEW (dep=ps_cond001/ss_iter000_rep002)\n", "[27.01|09:26:50] JOB ps_cond001/ss_iter001_rep003 Steady State: NEW (dep=ps_cond001/ss_iter000_rep003)\n", "[27.01|09:26:50] JOB plamsjob/ps_cond001/ss_iter001_rep000 STARTED\n", "[27.01|09:26:50] JOB plamsjob/ps_cond001/ss_iter001_rep001 STARTED\n", "[27.01|09:26:50] JOB plamsjob/ps_cond001/ss_iter001_rep002 STARTED\n", "[27.01|09:26:50] JOB plamsjob/ps_cond001/ss_iter001_rep003 STARTED\n", "[27.01|09:26:50] Waiting for job ss_iter001_rep000 to finish\n", "[27.01|09:26:50] JOB plamsjob/ps_cond001/ss_iter001_rep000 RUNNING\n", "[27.01|09:26:50] JOB plamsjob/ps_cond001/ss_iter001_rep001 RUNNING\n", "[27.01|09:26:50] JOB plamsjob/ps_cond001/ss_iter001_rep002 RUNNING\n", "[27.01|09:26:50] JOB plamsjob/ps_cond001/ss_iter001_rep003 RUNNING\n", "[27.01|09:26:50] Replica #2\n", "[27.01|09:26:50] species TOF error ratio conv?\n", "[27.01|09:26:50] CO -342.27869 25.32910 0.07400 False\n", "[27.01|09:26:50] O2 -162.02664 11.72080 0.07234 False\n", "[27.01|09:26:50] CO2 331.70053 19.63807 0.05920 False\n", "[27.01|09:26:51] Replica #3\n", "[27.01|09:26:51] species TOF error ratio conv?\n", "[27.01|09:26:51] CO -319.60415 22.26859 0.06968 False\n", "[27.01|09:26:51] O2 -165.54014 10.31229 0.06229 False\n", "[27.01|09:26:51] CO2 327.80006 19.06591 0.05816 False\n", "[27.01|09:26:51] JOB plamsjob/ps_cond008/ss_iter000_rep001 FINISHED\n", "[27.01|09:26:51] JOB plamsjob/ps_cond008/ss_iter000_rep000 FINISHED\n", "[27.01|09:26:51] JOB plamsjob/ps_cond008/ss_iter000_rep001 SUCCESSFUL\n", "[27.01|09:26:51] JOB plamsjob/ps_cond008/ss_iter000_rep000 SUCCESSFUL\n", "[27.01|09:26:51] Waiting for job ss_iter000_rep002 to finish\n", "[27.01|09:26:51] Average\n", "[27.01|09:26:51] species TOF error ratio conv?\n", "[27.01|09:26:51] CO -327.51617 13.93801 0.04256 True\n", "[27.01|09:26:51] O2 -165.70076 5.98678 0.03613 True\n", "[27.01|09:26:51] CO2 329.21475 10.22469 0.03106 True\n", "[27.01|09:26:51] JOB plamsjob/ps_cond005 Steady State Convergence: CONVERGENCE REACHED. DONE!\n", "[27.01|09:26:51] JOB plamsjob/ps_cond005 FINISHED\n", "[27.01|09:26:52] JOB plamsjob/ps_cond005 SUCCESSFUL\n", "[27.01|09:26:53] JOB plamsjob/ps_cond008/ss_iter000_rep002 FINISHED\n", "[27.01|09:26:54] JOB plamsjob/ps_cond008/ss_iter000_rep002 SUCCESSFUL\n", "[27.01|09:26:54] Waiting for job ss_iter000_rep003 to finish\n", "[27.01|09:26:55] JOB plamsjob/ps_cond004/ss_iter001_rep003 FINISHED\n", "[27.01|09:26:55] JOB plamsjob/ps_cond004/ss_iter001_rep003 SUCCESSFUL\n", "[27.01|09:26:55] JOB plamsjob/ps_cond008/ss_iter000_rep003 FINISHED\n", "[27.01|09:26:56] JOB plamsjob/ps_cond009/ss_iter000_rep000 FINISHED\n", "[27.01|09:26:56] Replica #0\n", "[27.01|09:26:56] species TOF error ratio conv?\n", "[27.01|09:26:56] JOB plamsjob/ps_cond008/ss_iter000_rep003 SUCCESSFUL\n", "[27.01|09:26:56] CO -289.48664 21.95544 0.07584 False\n", "[27.01|09:26:56] O2 -152.90375 8.70489 0.05693 False\n", "[27.01|09:26:56] CO2 298.37563 13.28420 0.04452 True\n", "[27.01|09:26:56] JOB plamsjob/ps_cond009/ss_iter000_rep000 SUCCESSFUL\n", "[27.01|09:26:56] Waiting for job ss_iter000_rep001 to finish\n", "[27.01|09:26:56] Replica #0\n", "[27.01|09:26:56] species TOF error ratio conv?\n", "[27.01|09:26:56] CO -604.16667 2256.40135 3.73473 False\n", "[27.01|09:26:56] O2 -195.83333 698.72123 3.56794 False\n", "[27.01|09:26:56] CO2 291.66667 367.84605 1.26119 False\n", "[27.01|09:26:57] Replica #1\n", "[27.01|09:26:57] species TOF error ratio conv?\n", "[27.01|09:26:57] CO -295.04357 17.62512 0.05974 False\n", "[27.01|09:26:57] O2 -147.06231 10.48881 0.07132 False\n", "[27.01|09:26:57] CO2 291.00733 16.48565 0.05665 False\n", "[27.01|09:26:57] Replica #1\n", "[27.01|09:26:57] species TOF error ratio conv?\n", "[27.01|09:26:57] CO -304.16667 2590.60202 8.51705 False\n", "[27.01|09:26:57] O2 -216.66667 529.09558 2.44198 False\n", "[27.01|09:26:57] CO2 391.66667 250.98808 0.64082 False\n", "[27.01|09:26:58] Replica #2\n", "[27.01|09:26:58] species TOF error ratio conv?\n", "[27.01|09:26:58] CO -295.83333 935.85444 3.16345 False\n", "[27.01|09:26:58] O2 -104.16667 1085.62668 10.42202 False\n", "[27.01|09:26:58] CO2 370.83333 423.86832 1.14302 False\n", "[27.01|09:26:58] Replica #2\n", "[27.01|09:26:58] species TOF error ratio conv?\n", "[27.01|09:26:58] CO -299.56367 24.62811 0.08221 False\n", "[27.01|09:26:58] O2 -154.62686 7.71339 0.04988 True\n", "[27.01|09:26:58] CO2 301.39849 12.39653 0.04113 True\n", "[27.01|09:26:58] JOB plamsjob/ps_cond000/ss_iter000_rep000 FINISHED\n", "[27.01|09:26:59] Replica #3\n", "[27.01|09:26:59] species TOF error ratio conv?\n", "[27.01|09:26:59] CO -787.50000 1680.23960 2.13364 False\n", "[27.01|09:26:59] O2 -145.83333 125.49404 0.86053 False\n", "[27.01|09:26:59] CO2 337.50000 142.29686 0.42162 False\n", "[27.01|09:26:59] JOB plamsjob/ps_cond000/ss_iter000_rep000 SUCCESSFUL\n", "[27.01|09:26:59] Waiting for job ss_iter000_rep001 to finish\n", "[27.01|09:27:00] Average\n", "[27.01|09:27:00] species TOF error ratio conv?\n", "[27.01|09:27:00] CO -497.91667 651.63932 1.30873 False\n", "[27.01|09:27:00] O2 -165.62500 262.45135 1.58461 False\n", "[27.01|09:27:00] CO2 347.91667 133.18196 0.38280 False\n", "[27.01|09:27:00] JOB plamsjob/ps_cond008 Steady State Convergence: NO CONVERGENCE REACHED YET\n", "[27.01|09:27:00] JOB ps_cond008/ss_iter001_rep000 Steady State: NEW (dep=ps_cond008/ss_iter000_rep000)\n", "[27.01|09:27:00] JOB ps_cond008/ss_iter001_rep001 Steady State: NEW (dep=ps_cond008/ss_iter000_rep001)\n", "[27.01|09:27:00] JOB ps_cond008/ss_iter001_rep002 Steady State: NEW (dep=ps_cond008/ss_iter000_rep002)\n", "[27.01|09:27:00] JOB ps_cond008/ss_iter001_rep003 Steady State: NEW (dep=ps_cond008/ss_iter000_rep003)\n", "[27.01|09:27:00] JOB plamsjob/ps_cond008/ss_iter001_rep000 STARTED\n", "[27.01|09:27:00] Replica #3\n", "[27.01|09:27:00] species TOF error ratio conv?\n", "[27.01|09:27:00] JOB plamsjob/ps_cond008/ss_iter001_rep001 STARTED\n", "[27.01|09:27:00] JOB plamsjob/ps_cond008/ss_iter001_rep002 STARTED\n", "[27.01|09:27:00] JOB plamsjob/ps_cond008/ss_iter001_rep003 STARTED\n", "[27.01|09:27:00] Waiting for job ss_iter001_rep000 to finish\n", "[27.01|09:27:00] JOB plamsjob/ps_cond008/ss_iter001_rep001 RUNNING\n", "[27.01|09:27:00] JOB plamsjob/ps_cond008/ss_iter001_rep000 RUNNING\n", "[27.01|09:27:00] JOB plamsjob/ps_cond008/ss_iter001_rep002 RUNNING\n", "[27.01|09:27:00] CO -296.22544 22.77290 0.07688 False\n", "[27.01|09:27:00] O2 -159.00871 10.69665 0.06727 False\n", "[27.01|09:27:00] CO2 310.75035 11.96241 0.03850 True\n", "[27.01|09:27:00] JOB plamsjob/ps_cond008/ss_iter001_rep003 RUNNING\n", "[27.01|09:27:01] JOB plamsjob/ps_cond009/ss_iter000_rep001 FINISHED\n", "[27.01|09:27:02] JOB plamsjob/ps_cond009/ss_iter000_rep001 SUCCESSFUL\n", "[27.01|09:27:02] Waiting for job ss_iter000_rep002 to finish\n", "[27.01|09:27:02] Average\n", "[27.01|09:27:02] species TOF error ratio conv?\n", "[27.01|09:27:02] CO -295.07983 7.96710 0.02700 True\n", "[27.01|09:27:02] O2 -153.40041 5.80153 0.03782 True\n", "[27.01|09:27:02] CO2 300.38295 5.64026 0.01878 True\n", "[27.01|09:27:02] JOB plamsjob/ps_cond004 Steady State Convergence: CONVERGENCE REACHED. DONE!\n", "[27.01|09:27:02] JOB plamsjob/ps_cond004 FINISHED\n", "[27.01|09:27:03] JOB plamsjob/ps_cond000/ss_iter000_rep001 FINISHED\n", "[27.01|09:27:03] JOB plamsjob/ps_cond000/ss_iter000_rep001 SUCCESSFUL\n", "[27.01|09:27:03] Waiting for job ss_iter000_rep002 to finish\n", "[27.01|09:27:04] JOB plamsjob/ps_cond009/ss_iter000_rep002 FINISHED\n", "[27.01|09:27:04] JOB plamsjob/ps_cond009/ss_iter000_rep002 SUCCESSFUL\n", "[27.01|09:27:04] Waiting for job ss_iter000_rep003 to finish\n", "[27.01|09:27:05] JOB plamsjob/ps_cond004 SUCCESSFUL\n", "[27.01|09:27:05] JOB plamsjob/ps_cond000/ss_iter000_rep002 FINISHED\n", "[27.01|09:27:05] JOB plamsjob/ps_cond009/ss_iter000_rep003 FINISHED\n", "[27.01|09:27:06] JOB plamsjob/ps_cond000/ss_iter000_rep002 SUCCESSFUL\n", "[27.01|09:27:06] Waiting for job ss_iter000_rep003 to finish\n", "[27.01|09:27:06] JOB plamsjob/ps_cond009/ss_iter000_rep003 SUCCESSFUL\n", "[27.01|09:27:06] JOB plamsjob/ps_cond000/ss_iter000_rep003 FINISHED\n", "[27.01|09:27:07] Replica #0\n", "[27.01|09:27:07] species TOF error ratio conv?\n", "[27.01|09:27:07] CO -79.16667 1360.73636 17.18825 False\n", "[27.01|09:27:07] O2 83.33333 295.12751 3.54153 False\n", "[27.01|09:27:07] CO2 229.16667 129.27863 0.56412 False\n", "[27.01|09:27:07] JOB plamsjob/ps_cond000/ss_iter000_rep003 SUCCESSFUL\n", "[27.01|09:27:08] Replica #1\n", "[27.01|09:27:08] species TOF error ratio conv?\n", "[27.01|09:27:08] Replica #0\n", "[27.01|09:27:08] species TOF error ratio conv?\n", "[27.01|09:27:08] CO 262.50000 545.83945 2.07939 False\n", "[27.01|09:27:08] O2 -545.83333 421.58740 0.77237 False\n", "[27.01|09:27:08] CO2 391.66667 125.49404 0.32041 False\n", "[27.01|09:27:08] CO -112.50000 381.56994 3.39173 False\n", "[27.01|09:27:08] O2 83.33333 947.11992 11.36544 False\n", "[27.01|09:27:08] CO2 75.00000 31.05172 0.41402 False\n", "[27.01|09:27:09] Replica #2\n", "[27.01|09:27:09] species TOF error ratio conv?\n", "[27.01|09:27:09] CO -204.16667 2176.35429 10.65969 False\n", "[27.01|09:27:09] O2 -150.00000 592.42909 3.94953 False\n", "[27.01|09:27:09] CO2 379.16667 179.27720 0.47282 False\n", "[27.01|09:27:09] Replica #1\n", "[27.01|09:27:09] species TOF error ratio conv?\n", "[27.01|09:27:09] CO -45.83333 474.32288 10.34886 False\n", "[27.01|09:27:09] O2 -33.33333 176.56756 5.29703 False\n", "[27.01|09:27:09] CO2 66.66667 64.63931 0.96959 False\n", "[27.01|09:27:10] Replica #3\n", "[27.01|09:27:10] species TOF error ratio conv?\n", "[27.01|09:27:10] CO 45.83333 926.53536 20.21532 False\n", "[27.01|09:27:10] O2 -204.16667 836.86165 4.09891 False\n", "[27.01|09:27:10] CO2 308.33333 187.17089 0.60704 False\n", "[27.01|09:27:10] Replica #2\n", "[27.01|09:27:10] species TOF error ratio conv?\n", "[27.01|09:27:10] CO -33.33333 218.10012 6.54300 False\n", "[27.01|09:27:10] O2 -8.33333 1056.82349 126.81882 False\n", "[27.01|09:27:10] CO2 45.83333 64.63931 1.41031 False\n", "[27.01|09:27:11] Average\n", "[27.01|09:27:11] species TOF error ratio conv?\n", "[27.01|09:27:11] CO 6.25000 350.96688 56.15470 False\n", "[27.01|09:27:11] O2 -204.16667 226.23759 1.10810 False\n", "[27.01|09:27:11] CO2 327.08333 93.26292 0.28514 False\n", "[27.01|09:27:11] JOB plamsjob/ps_cond009 Steady State Convergence: NO CONVERGENCE REACHED YET\n", "[27.01|09:27:11] JOB ps_cond009/ss_iter001_rep000 Steady State: NEW (dep=ps_cond009/ss_iter000_rep000)\n", "[27.01|09:27:12] JOB ps_cond009/ss_iter001_rep001 Steady State: NEW (dep=ps_cond009/ss_iter000_rep001)\n", "[27.01|09:27:12] JOB ps_cond009/ss_iter001_rep002 Steady State: NEW (dep=ps_cond009/ss_iter000_rep002)\n", "[27.01|09:27:12] JOB ps_cond009/ss_iter001_rep003 Steady State: NEW (dep=ps_cond009/ss_iter000_rep003)\n", "[27.01|09:27:12] JOB plamsjob/ps_cond009/ss_iter001_rep000 STARTED\n", "[27.01|09:27:12] JOB plamsjob/ps_cond009/ss_iter001_rep001 STARTED\n", "[27.01|09:27:12] JOB plamsjob/ps_cond009/ss_iter001_rep002 STARTED\n", "[27.01|09:27:12] Replica #3\n", "[27.01|09:27:12] JOB plamsjob/ps_cond009/ss_iter001_rep003 STARTED\n", "[27.01|09:27:12] species TOF error ratio conv?\n", "[27.01|09:27:12] JOB plamsjob/ps_cond009/ss_iter001_rep000 RUNNING\n", "[27.01|09:27:12] Waiting for job ss_iter001_rep000 to finish\n", "[27.01|09:27:12] JOB plamsjob/ps_cond009/ss_iter001_rep001 RUNNING\n", "[27.01|09:27:12] CO 25.00000 396.44184 15.85767 False\n", "[27.01|09:27:12] O2 -241.66667 1066.81231 4.41440 False\n", "[27.01|09:27:12] CO2 62.50000 62.10344 0.99366 False\n", "[27.01|09:27:12] JOB plamsjob/ps_cond009/ss_iter001_rep003 RUNNING\n", "[27.01|09:27:12] JOB plamsjob/ps_cond009/ss_iter001_rep002 RUNNING\n", "[27.01|09:27:13] Average\n", "[27.01|09:27:13] species TOF error ratio conv?\n", "[27.01|09:27:13] CO -41.66667 198.57529 4.76581 False\n", "[27.01|09:27:13] O2 -50.00000 397.95904 7.95918 False\n", "[27.01|09:27:13] CO2 62.50000 20.53878 0.32862 False\n", "[27.01|09:27:13] JOB plamsjob/ps_cond000 Steady State Convergence: NO CONVERGENCE REACHED YET\n", "[27.01|09:27:13] JOB ps_cond000/ss_iter001_rep000 Steady State: NEW (dep=ps_cond000/ss_iter000_rep000)\n", "[27.01|09:27:13] JOB ps_cond000/ss_iter001_rep001 Steady State: NEW (dep=ps_cond000/ss_iter000_rep001)\n", "[27.01|09:27:13] JOB ps_cond000/ss_iter001_rep002 Steady State: NEW (dep=ps_cond000/ss_iter000_rep002)\n", "[27.01|09:27:13] JOB ps_cond000/ss_iter001_rep003 Steady State: NEW (dep=ps_cond000/ss_iter000_rep003)\n", "[27.01|09:27:13] JOB plamsjob/ps_cond000/ss_iter001_rep000 STARTED\n", "[27.01|09:27:13] JOB plamsjob/ps_cond000/ss_iter001_rep001 STARTED\n", "[27.01|09:27:13] JOB plamsjob/ps_cond000/ss_iter001_rep002 STARTED\n", "[27.01|09:27:13] JOB plamsjob/ps_cond000/ss_iter001_rep003 STARTED\n", "[27.01|09:27:13] Waiting for job ss_iter001_rep000 to finish\n", "[27.01|09:27:13] JOB plamsjob/ps_cond000/ss_iter001_rep000 RUNNING\n", "[27.01|09:27:13] JOB plamsjob/ps_cond000/ss_iter001_rep001 RUNNING\n", "[27.01|09:27:13] JOB plamsjob/ps_cond000/ss_iter001_rep002 RUNNING\n", "[27.01|09:27:13] JOB plamsjob/ps_cond000/ss_iter001_rep003 RUNNING\n", "[27.01|09:27:14] JOB plamsjob/ps_cond010/ss_iter000_rep000 FINISHED\n", "[27.01|09:27:14] JOB plamsjob/ps_cond010/ss_iter000_rep000 SUCCESSFUL\n", "[27.01|09:27:14] Waiting for job ss_iter000_rep001 to finish\n", "[27.01|09:27:15] JOB plamsjob/ps_cond010/ss_iter000_rep002 FINISHED\n", "[27.01|09:27:15] JOB plamsjob/ps_cond010/ss_iter000_rep001 FINISHED\n", "[27.01|09:27:16] JOB plamsjob/ps_cond010/ss_iter000_rep003 FINISHED\n", "[27.01|09:27:16] JOB plamsjob/ps_cond010/ss_iter000_rep002 SUCCESSFUL\n", "[27.01|09:27:16] JOB plamsjob/ps_cond010/ss_iter000_rep001 SUCCESSFUL\n", "[27.01|09:27:16] Waiting for job ss_iter000_rep003 to finish\n", "[27.01|09:27:16] JOB plamsjob/ps_cond010/ss_iter000_rep003 SUCCESSFUL\n", "[27.01|09:27:17] Replica #0\n", "[27.01|09:27:17] species TOF error ratio conv?\n", "[27.01|09:27:17] CO -100.00000 1171.35391 11.71354 False\n", "[27.01|09:27:17] O2 -41.66667 326.16627 7.82799 False\n", "[27.01|09:27:17] CO2 266.66667 35.85544 0.13446 False\n", "[27.01|09:27:18] Replica #1\n", "[27.01|09:27:18] species TOF error ratio conv?\n", "[27.01|09:27:18] CO -516.66667 664.05203 1.28526 False\n", "[27.01|09:27:18] O2 -70.83333 602.38205 8.50422 False\n", "[27.01|09:27:18] CO2 120.83333 78.14512 0.64672 False\n", "[27.01|09:27:19] Replica #2\n", "[27.01|09:27:19] species TOF error ratio conv?\n", "[27.01|09:27:19] CO -479.16667 1264.50804 2.63897 False\n", "[27.01|09:27:19] O2 -129.16667 1050.41752 8.13226 False\n", "[27.01|09:27:19] CO2 208.33333 400.47492 1.92228 False\n", "[27.01|09:27:20] Replica #3\n", "[27.01|09:27:20] species TOF error ratio conv?\n", "[27.01|09:27:21] CO -283.33333 483.38399 1.70606 False\n", "[27.01|09:27:21] O2 -204.16667 428.39373 2.09826 False\n", "[27.01|09:27:21] CO2 270.83333 267.71795 0.98850 False\n", "[27.01|09:27:21] Average\n", "[27.01|09:27:21] species TOF error ratio conv?\n", "[27.01|09:27:22] CO -344.79167 437.02839 1.26751 False\n", "[27.01|09:27:22] O2 -111.45833 323.28978 2.90054 False\n", "[27.01|09:27:22] CO2 216.66667 117.55992 0.54258 False\n", "[27.01|09:27:22] JOB plamsjob/ps_cond010 Steady State Convergence: NO CONVERGENCE REACHED YET\n", "[27.01|09:27:22] JOB ps_cond010/ss_iter001_rep000 Steady State: NEW (dep=ps_cond010/ss_iter000_rep000)\n", "[27.01|09:27:22] JOB plamsjob/ps_cond003/ss_iter001_rep000 FINISHED\n", "[27.01|09:27:22] JOB ps_cond010/ss_iter001_rep001 Steady State: NEW (dep=ps_cond010/ss_iter000_rep001)\n", "[27.01|09:27:22] JOB ps_cond010/ss_iter001_rep002 Steady State: NEW (dep=ps_cond010/ss_iter000_rep002)\n", "[27.01|09:27:22] JOB ps_cond010/ss_iter001_rep003 Steady State: NEW (dep=ps_cond010/ss_iter000_rep003)\n", "[27.01|09:27:22] JOB plamsjob/ps_cond010/ss_iter001_rep000 STARTED\n", "[27.01|09:27:22] JOB plamsjob/ps_cond010/ss_iter001_rep001 STARTED\n", "[27.01|09:27:22] JOB plamsjob/ps_cond010/ss_iter001_rep002 STARTED\n", "[27.01|09:27:22] JOB plamsjob/ps_cond010/ss_iter001_rep003 STARTED\n", "[27.01|09:27:22] JOB plamsjob/ps_cond010/ss_iter001_rep000 RUNNING\n", "[27.01|09:27:22] Waiting for job ss_iter001_rep000 to finish\n", "[27.01|09:27:22] JOB plamsjob/ps_cond010/ss_iter001_rep001 RUNNING\n", "[27.01|09:27:22] JOB plamsjob/ps_cond010/ss_iter001_rep002 RUNNING\n", "[27.01|09:27:22] JOB plamsjob/ps_cond010/ss_iter001_rep003 RUNNING\n", "[27.01|09:27:23] JOB plamsjob/ps_cond003/ss_iter001_rep000 SUCCESSFUL\n", "[27.01|09:27:23] Waiting for job ss_iter001_rep001 to finish\n", "[27.01|09:27:24] JOB plamsjob/ps_cond003/ss_iter001_rep001 FINISHED\n", "[27.01|09:27:25] JOB plamsjob/ps_cond003/ss_iter001_rep001 SUCCESSFUL\n", "[27.01|09:27:25] Waiting for job ss_iter001_rep002 to finish\n", "[27.01|09:27:28] JOB plamsjob/ps_cond003/ss_iter001_rep003 FINISHED\n", "[27.01|09:27:28] JOB plamsjob/ps_cond003/ss_iter001_rep003 SUCCESSFUL\n", "[27.01|09:27:29] JOB plamsjob/ps_cond003/ss_iter001_rep002 FINISHED\n", "[27.01|09:27:30] JOB plamsjob/ps_cond003/ss_iter001_rep002 SUCCESSFUL\n", "[27.01|09:27:31] Replica #0\n", "[27.01|09:27:31] species TOF error ratio conv?\n", "[27.01|09:27:31] CO -253.20060 15.88971 0.06276 False\n", "[27.01|09:27:31] O2 -122.46717 11.26771 0.09201 False\n", "[27.01|09:27:31] CO2 252.44766 13.56180 0.05372 False\n", "[27.01|09:27:33] Replica #1\n", "[27.01|09:27:33] species TOF error ratio conv?\n", "[27.01|09:27:33] CO -262.91535 26.52228 0.10088 False\n", "[27.01|09:27:33] O2 -139.77239 14.07735 0.10072 False\n", "[27.01|09:27:33] CO2 269.16535 22.68091 0.08426 False\n", "[27.01|09:27:35] Replica #2\n", "[27.01|09:27:35] species TOF error ratio conv?\n", "[27.01|09:27:35] CO -256.42342 17.18146 0.06700 False\n", "[27.01|09:27:35] O2 -129.16955 10.72357 0.08302 False\n", "[27.01|09:27:35] CO2 257.49050 10.39847 0.04038 True\n", "[27.01|09:27:37] Replica #3\n", "[27.01|09:27:37] species TOF error ratio conv?\n", "[27.01|09:27:37] CO -260.01160 18.34413 0.07055 False\n", "[27.01|09:27:37] O2 -127.43100 14.36589 0.11273 False\n", "[27.01|09:27:37] CO2 252.64207 14.46655 0.05726 False\n", "[27.01|09:27:38] Average\n", "[27.01|09:27:38] species TOF error ratio conv?\n", "[27.01|09:27:38] CO -258.13774 8.48610 0.03287 True\n", "[27.01|09:27:38] O2 -129.71003 5.99884 0.04625 True\n", "[27.01|09:27:38] CO2 257.93640 7.22510 0.02801 True\n", "[27.01|09:27:38] JOB plamsjob/ps_cond003 Steady State Convergence: CONVERGENCE REACHED. DONE!\n", "[27.01|09:27:38] JOB plamsjob/ps_cond003 FINISHED\n", "[27.01|09:27:41] JOB plamsjob/ps_cond003 SUCCESSFUL\n", "[27.01|09:28:02] JOB plamsjob/ps_cond001/ss_iter001_rep000 FINISHED\n", "[27.01|09:28:03] JOB plamsjob/ps_cond001/ss_iter001_rep001 FINISHED\n", "[27.01|09:28:03] JOB plamsjob/ps_cond001/ss_iter001_rep000 SUCCESSFUL\n", "[27.01|09:28:03] Waiting for job ss_iter001_rep001 to finish\n", "[27.01|09:28:03] JOB plamsjob/ps_cond001/ss_iter001_rep001 SUCCESSFUL\n", "[27.01|09:28:03] Waiting for job ss_iter001_rep002 to finish\n", "[27.01|09:28:05] JOB plamsjob/ps_cond001/ss_iter001_rep002 FINISHED\n", "[27.01|09:28:05] JOB plamsjob/ps_cond001/ss_iter001_rep002 SUCCESSFUL\n", "[27.01|09:28:05] Waiting for job ss_iter001_rep003 to finish\n", "[27.01|09:28:05] JOB plamsjob/ps_cond002/ss_iter001_rep000 FINISHED\n", "[27.01|09:28:05] JOB plamsjob/ps_cond002/ss_iter001_rep003 FINISHED\n", "[27.01|09:28:06] JOB plamsjob/ps_cond002/ss_iter001_rep001 FINISHED\n", "[27.01|09:28:06] JOB plamsjob/ps_cond002/ss_iter001_rep000 SUCCESSFUL\n", "[27.01|09:28:06] Waiting for job ss_iter001_rep001 to finish\n", "[27.01|09:28:06] JOB plamsjob/ps_cond001/ss_iter001_rep003 FINISHED\n", "[27.01|09:28:06] JOB plamsjob/ps_cond002/ss_iter001_rep003 SUCCESSFUL\n", "[27.01|09:28:06] JOB plamsjob/ps_cond002/ss_iter001_rep001 SUCCESSFUL\n", "[27.01|09:28:06] Waiting for job ss_iter001_rep002 to finish\n", "[27.01|09:28:06] JOB plamsjob/ps_cond001/ss_iter001_rep003 SUCCESSFUL\n", "[27.01|09:28:06] JOB plamsjob/ps_cond002/ss_iter001_rep002 FINISHED\n", "[27.01|09:28:07] JOB plamsjob/ps_cond002/ss_iter001_rep002 SUCCESSFUL\n", "[27.01|09:28:07] Replica #0\n", "[27.01|09:28:07] species TOF error ratio conv?\n", "[27.01|09:28:07] CO -139.92236 15.04882 0.10755 False\n", "[27.01|09:28:07] O2 -69.41221 9.06494 0.13060 False\n", "[27.01|09:28:07] CO2 142.33670 10.48122 0.07364 False\n", "[27.01|09:28:08] Replica #0\n", "[27.01|09:28:08] species TOF error ratio conv?\n", "[27.01|09:28:08] CO -194.82078 21.09999 0.10830 False\n", "[27.01|09:28:08] O2 -93.68643 9.97597 0.10648 False\n", "[27.01|09:28:08] CO2 194.65538 10.52995 0.05410 False\n", "[27.01|09:28:09] Replica #1\n", "[27.01|09:28:09] species TOF error ratio conv?\n", "[27.01|09:28:09] CO -125.52397 16.98131 0.13528 False\n", "[27.01|09:28:09] O2 -66.08448 9.53417 0.14427 False\n", "[27.01|09:28:09] CO2 132.07453 11.03579 0.08356 False\n", "[27.01|09:28:09] Replica #1\n", "[27.01|09:28:09] species TOF error ratio conv?\n", "[27.01|09:28:09] CO -207.15229 18.16562 0.08769 False\n", "[27.01|09:28:09] O2 -105.10084 10.70172 0.10182 False\n", "[27.01|09:28:09] CO2 204.32384 11.10512 0.05435 False\n", "[27.01|09:28:10] Replica #2\n", "[27.01|09:28:10] species TOF error ratio conv?\n", "[27.01|09:28:10] CO -129.73487 13.55334 0.10447 False\n", "[27.01|09:28:10] O2 -68.75494 9.13245 0.13283 False\n", "[27.01|09:28:10] CO2 130.83774 10.39322 0.07944 False\n", "[27.01|09:28:10] Replica #2\n", "[27.01|09:28:10] species TOF error ratio conv?\n", "[27.01|09:28:10] CO -188.84233 18.22468 0.09651 False\n", "[27.01|09:28:10] O2 -105.91735 10.73702 0.10137 False\n", "[27.01|09:28:10] CO2 196.32357 13.04076 0.06642 False\n", "[27.01|09:28:11] Replica #3\n", "[27.01|09:28:11] species TOF error ratio conv?\n", "[27.01|09:28:11] CO -131.22593 17.20235 0.13109 False\n", "[27.01|09:28:11] O2 -63.46648 9.27486 0.14614 False\n", "[27.01|09:28:11] CO2 130.72356 11.32617 0.08664 False\n", "[27.01|09:28:11] Replica #3\n", "[27.01|09:28:11] species TOF error ratio conv?\n", "[27.01|09:28:11] CO -189.35025 17.28798 0.09130 False\n", "[27.01|09:28:11] O2 -105.83527 12.39554 0.11712 False\n", "[27.01|09:28:11] CO2 199.16621 13.44043 0.06748 False\n", "[27.01|09:28:12] Average\n", "[27.01|09:28:12] species TOF error ratio conv?\n", "[27.01|09:28:12] CO -131.60178 7.32853 0.05569 False\n", "[27.01|09:28:12] O2 -66.92953 5.52228 0.08251 False\n", "[27.01|09:28:12] CO2 133.99313 5.48260 0.04092 True\n", "[27.01|09:28:12] JOB plamsjob/ps_cond001 Steady State Convergence: NO CONVERGENCE REACHED YET\n", "[27.01|09:28:12] JOB ps_cond001/ss_iter002_rep000 Steady State: NEW (dep=ps_cond001/ss_iter001_rep000)\n", "[27.01|09:28:12] JOB ps_cond001/ss_iter002_rep001 Steady State: NEW (dep=ps_cond001/ss_iter001_rep001)\n", "[27.01|09:28:12] JOB ps_cond001/ss_iter002_rep002 Steady State: NEW (dep=ps_cond001/ss_iter001_rep002)\n", "[27.01|09:28:12] JOB ps_cond001/ss_iter002_rep003 Steady State: NEW (dep=ps_cond001/ss_iter001_rep003)\n", "[27.01|09:28:12] JOB plamsjob/ps_cond001/ss_iter002_rep000 STARTED\n", "[27.01|09:28:12] JOB plamsjob/ps_cond001/ss_iter002_rep001 STARTED\n", "[27.01|09:28:12] JOB plamsjob/ps_cond001/ss_iter002_rep002 STARTED\n", "[27.01|09:28:12] JOB plamsjob/ps_cond001/ss_iter002_rep003 STARTED\n", "[27.01|09:28:12] JOB plamsjob/ps_cond001/ss_iter002_rep000 RUNNING\n", "[27.01|09:28:12] Waiting for job ss_iter002_rep000 to finish\n", "[27.01|09:28:12] JOB plamsjob/ps_cond001/ss_iter002_rep001 RUNNING\n", "[27.01|09:28:12] JOB plamsjob/ps_cond001/ss_iter002_rep002 RUNNING\n", "[27.01|09:28:12] JOB plamsjob/ps_cond001/ss_iter002_rep003 RUNNING\n", "[27.01|09:28:12] Average\n", "[27.01|09:28:12] species TOF error ratio conv?\n", "[27.01|09:28:12] CO -195.04141 11.05720 0.05669 False\n", "[27.01|09:28:12] O2 -102.63497 6.22886 0.06069 False\n", "[27.01|09:28:12] CO2 198.61725 5.80953 0.02925 True\n", "[27.01|09:28:12] JOB plamsjob/ps_cond002 Steady State Convergence: NO CONVERGENCE REACHED YET\n", "[27.01|09:28:12] JOB ps_cond002/ss_iter002_rep000 Steady State: NEW (dep=ps_cond002/ss_iter001_rep000)\n", "[27.01|09:28:12] JOB ps_cond002/ss_iter002_rep001 Steady State: NEW (dep=ps_cond002/ss_iter001_rep001)\n", "[27.01|09:28:12] JOB ps_cond002/ss_iter002_rep002 Steady State: NEW (dep=ps_cond002/ss_iter001_rep002)\n", "[27.01|09:28:12] JOB ps_cond002/ss_iter002_rep003 Steady State: NEW (dep=ps_cond002/ss_iter001_rep003)\n", "[27.01|09:28:12] JOB plamsjob/ps_cond002/ss_iter002_rep000 STARTED\n", "[27.01|09:28:12] JOB plamsjob/ps_cond002/ss_iter002_rep001 STARTED\n", "[27.01|09:28:12] JOB plamsjob/ps_cond002/ss_iter002_rep002 STARTED\n", "[27.01|09:28:12] JOB plamsjob/ps_cond002/ss_iter002_rep000 RUNNING\n", "[27.01|09:28:12] JOB plamsjob/ps_cond002/ss_iter002_rep003 STARTED\n", "[27.01|09:28:12] Waiting for job ss_iter002_rep000 to finish\n", "[27.01|09:28:12] JOB plamsjob/ps_cond002/ss_iter002_rep001 RUNNING\n", "[27.01|09:28:12] JOB plamsjob/ps_cond002/ss_iter002_rep002 RUNNING\n", "[27.01|09:28:12] JOB plamsjob/ps_cond002/ss_iter002_rep003 RUNNING\n", "[27.01|09:28:39] JOB plamsjob/ps_cond008/ss_iter001_rep000 FINISHED\n", "[27.01|09:28:40] JOB plamsjob/ps_cond008/ss_iter001_rep001 FINISHED\n", "[27.01|09:28:40] JOB plamsjob/ps_cond008/ss_iter001_rep000 SUCCESSFUL\n", "[27.01|09:28:40] Waiting for job ss_iter001_rep002 to finish\n", "[27.01|09:28:41] JOB plamsjob/ps_cond008/ss_iter001_rep001 SUCCESSFUL\n", "[27.01|09:28:41] JOB plamsjob/ps_cond009/ss_iter001_rep000 FINISHED\n", "[27.01|09:28:42] JOB plamsjob/ps_cond009/ss_iter001_rep001 FINISHED\n", "[27.01|09:28:42] JOB plamsjob/ps_cond009/ss_iter001_rep000 SUCCESSFUL\n", "[27.01|09:28:42] Waiting for job ss_iter001_rep001 to finish\n", "[27.01|09:28:42] JOB plamsjob/ps_cond009/ss_iter001_rep001 SUCCESSFUL\n", "[27.01|09:28:42] Waiting for job ss_iter001_rep002 to finish\n", "[27.01|09:28:43] JOB plamsjob/ps_cond008/ss_iter001_rep003 FINISHED\n", "[27.01|09:28:44] JOB plamsjob/ps_cond009/ss_iter001_rep003 FINISHED\n", "[27.01|09:28:44] JOB plamsjob/ps_cond008/ss_iter001_rep003 SUCCESSFUL\n", "[27.01|09:28:44] JOB plamsjob/ps_cond008/ss_iter001_rep002 FINISHED\n", "[27.01|09:28:45] JOB plamsjob/ps_cond009/ss_iter001_rep003 SUCCESSFUL\n", "[27.01|09:28:45] JOB plamsjob/ps_cond008/ss_iter001_rep002 SUCCESSFUL\n", "[27.01|09:28:46] Replica #0\n", "[27.01|09:28:46] species TOF error ratio conv?\n", "[27.01|09:28:47] CO -331.30431 24.36649 0.07355 False\n", "[27.01|09:28:47] O2 -162.50987 11.79492 0.07258 False\n", "[27.01|09:28:47] CO2 326.37689 19.56808 0.05996 False\n", "[27.01|09:28:47] JOB plamsjob/ps_cond009/ss_iter001_rep002 FINISHED\n", "[27.01|09:28:48] JOB plamsjob/ps_cond009/ss_iter001_rep002 SUCCESSFUL\n", "[27.01|09:28:48] Replica #1\n", "[27.01|09:28:48] species TOF error ratio conv?\n", "[27.01|09:28:49] CO -313.92626 23.35857 0.07441 False\n", "[27.01|09:28:49] O2 -175.86835 14.57444 0.08287 False\n", "[27.01|09:28:49] CO2 335.78614 19.04933 0.05673 False\n", "[27.01|09:28:49] Replica #0\n", "[27.01|09:28:49] species TOF error ratio conv?\n", "[27.01|09:28:49] CO -307.02824 23.24269 0.07570 False\n", "[27.01|09:28:49] O2 -158.09902 10.00829 0.06330 False\n", "[27.01|09:28:49] CO2 311.99454 15.14652 0.04855 True\n", "[27.01|09:28:50] Replica #2\n", "[27.01|09:28:50] species TOF error ratio conv?\n", "[27.01|09:28:51] CO -322.77328 27.31748 0.08463 False\n", "[27.01|09:28:51] O2 -172.16599 12.44193 0.07227 False\n", "[27.01|09:28:51] CO2 337.87647 14.59302 0.04319 True\n", "[27.01|09:28:51] Replica #1\n", "[27.01|09:28:51] species TOF error ratio conv?\n", "[27.01|09:28:51] CO -321.31925 27.08662 0.08430 False\n", "[27.01|09:28:51] O2 -158.05396 9.64459 0.06102 False\n", "[27.01|09:28:51] CO2 320.21144 15.08228 0.04710 True\n", "[27.01|09:28:52] Replica #3\n", "[27.01|09:28:52] species TOF error ratio conv?\n", "[27.01|09:28:53] CO -323.58300 23.76360 0.07344 False\n", "[27.01|09:28:53] O2 -164.07006 10.23066 0.06236 False\n", "[27.01|09:28:53] CO2 328.94984 14.22921 0.04326 True\n", "[27.01|09:28:53] Replica #2\n", "[27.01|09:28:53] species TOF error ratio conv?\n", "[27.01|09:28:54] CO -292.61380 18.24269 0.06234 False\n", "[27.01|09:28:54] O2 -150.11171 8.11249 0.05404 False\n", "[27.01|09:28:54] CO2 298.14049 13.09767 0.04393 True\n", "[27.01|09:28:54] Average\n", "[27.01|09:28:54] species TOF error ratio conv?\n", "[27.01|09:28:55] CO -322.89671 13.61696 0.04217 True\n", "[27.01|09:28:55] O2 -168.65357 6.43402 0.03815 True\n", "[27.01|09:28:55] CO2 332.24733 8.78022 0.02643 True\n", "[27.01|09:28:55] JOB plamsjob/ps_cond008 Steady State Convergence: CONVERGENCE REACHED. DONE!\n", "[27.01|09:28:55] JOB plamsjob/ps_cond008 FINISHED\n", "[27.01|09:28:55] Replica #3\n", "[27.01|09:28:55] species TOF error ratio conv?\n", "[27.01|09:28:56] CO -301.10349 23.47735 0.07797 False\n", "[27.01|09:28:56] O2 -160.21403 6.68052 0.04170 True\n", "[27.01|09:28:56] CO2 311.43108 12.36015 0.03969 True\n", "[27.01|09:28:57] JOB plamsjob/ps_cond008 SUCCESSFUL\n", "[27.01|09:28:57] Average\n", "[27.01|09:28:57] species TOF error ratio conv?\n", "[27.01|09:28:57] CO -305.51619 13.87893 0.04543 True\n", "[27.01|09:28:57] O2 -156.61968 3.83757 0.02450 True\n", "[27.01|09:28:57] CO2 310.44439 7.24306 0.02333 True\n", "[27.01|09:28:57] JOB plamsjob/ps_cond009 Steady State Convergence: CONVERGENCE REACHED. DONE!\n", "[27.01|09:28:57] JOB plamsjob/ps_cond009 FINISHED\n", "[27.01|09:28:59] JOB plamsjob/ps_cond000/ss_iter001_rep001 FINISHED\n", "[27.01|09:28:59] JOB plamsjob/ps_cond000/ss_iter001_rep000 FINISHED\n", "[27.01|09:28:59] JOB plamsjob/ps_cond009 SUCCESSFUL\n", "[27.01|09:29:00] JOB plamsjob/ps_cond000/ss_iter001_rep002 FINISHED\n", "[27.01|09:29:00] JOB plamsjob/ps_cond000/ss_iter001_rep001 SUCCESSFUL\n", "[27.01|09:29:01] JOB plamsjob/ps_cond000/ss_iter001_rep003 FINISHED\n", "[27.01|09:29:01] JOB plamsjob/ps_cond000/ss_iter001_rep000 SUCCESSFUL\n", "[27.01|09:29:01] Waiting for job ss_iter001_rep003 to finish\n", "[27.01|09:29:01] JOB plamsjob/ps_cond000/ss_iter001_rep002 SUCCESSFUL\n", "[27.01|09:29:02] JOB plamsjob/ps_cond000/ss_iter001_rep003 SUCCESSFUL\n", "[27.01|09:29:03] Replica #0\n", "[27.01|09:29:03] species TOF error ratio conv?\n", "[27.01|09:29:04] CO -51.78483 10.31323 0.19916 False\n", "[27.01|09:29:04] O2 -25.13948 8.08336 0.32154 False\n", "[27.01|09:29:04] CO2 55.42053 7.86829 0.14197 False\n", "[27.01|09:29:05] Replica #1\n", "[27.01|09:29:05] species TOF error ratio conv?\n", "[27.01|09:29:06] CO -59.40617 12.82555 0.21590 False\n", "[27.01|09:29:06] O2 -28.29935 8.09446 0.28603 False\n", "[27.01|09:29:06] CO2 55.90562 9.41439 0.16840 False\n", "[27.01|09:29:08] Replica #2\n", "[27.01|09:29:08] species TOF error ratio conv?\n", "[27.01|09:29:08] CO -52.56678 7.99168 0.15203 False\n", "[27.01|09:29:08] O2 -20.67740 10.28327 0.49732 False\n", "[27.01|09:29:08] CO2 49.96914 5.86642 0.11740 False\n", "[27.01|09:29:10] Replica #3\n", "[27.01|09:29:10] species TOF error ratio conv?\n", "[27.01|09:29:10] CO -59.64933 8.87281 0.14875 False\n", "[27.01|09:29:10] O2 -21.49452 10.85265 0.50490 False\n", "[27.01|09:29:10] CO2 56.37714 7.74275 0.13734 False\n", "[27.01|09:29:11] Average\n", "[27.01|09:29:11] species TOF error ratio conv?\n", "[27.01|09:29:12] CO -55.85178 4.75880 0.08520 False\n", "[27.01|09:29:12] O2 -23.90269 4.58234 0.19171 False\n", "[27.01|09:29:12] CO2 54.41811 3.71297 0.06823 False\n", "[27.01|09:29:12] JOB plamsjob/ps_cond000 Steady State Convergence: NO CONVERGENCE REACHED YET\n", "[27.01|09:29:12] JOB ps_cond000/ss_iter002_rep000 Steady State: NEW (dep=ps_cond000/ss_iter001_rep000)\n", "[27.01|09:29:12] JOB ps_cond000/ss_iter002_rep001 Steady State: NEW (dep=ps_cond000/ss_iter001_rep001)\n", "[27.01|09:29:12] JOB ps_cond000/ss_iter002_rep002 Steady State: NEW (dep=ps_cond000/ss_iter001_rep002)\n", "[27.01|09:29:12] JOB ps_cond000/ss_iter002_rep003 Steady State: NEW (dep=ps_cond000/ss_iter001_rep003)\n", "[27.01|09:29:12] JOB plamsjob/ps_cond000/ss_iter002_rep000 STARTED\n", "[27.01|09:29:12] JOB plamsjob/ps_cond000/ss_iter002_rep001 STARTED\n", "[27.01|09:29:12] JOB plamsjob/ps_cond000/ss_iter002_rep002 STARTED\n", "[27.01|09:29:12] JOB plamsjob/ps_cond000/ss_iter002_rep003 STARTED\n", "[27.01|09:29:12] Waiting for job ss_iter002_rep000 to finish\n", "[27.01|09:29:12] JOB plamsjob/ps_cond000/ss_iter002_rep000 RUNNING\n", "[27.01|09:29:12] JOB plamsjob/ps_cond000/ss_iter002_rep001 RUNNING\n", "[27.01|09:29:12] JOB plamsjob/ps_cond000/ss_iter002_rep003 RUNNING\n", "[27.01|09:29:12] JOB plamsjob/ps_cond000/ss_iter002_rep002 RUNNING\n", "[27.01|09:29:36] JOB plamsjob/ps_cond010/ss_iter001_rep002 FINISHED\n", "[27.01|09:29:36] JOB plamsjob/ps_cond010/ss_iter001_rep000 FINISHED\n", "[27.01|09:29:36] JOB plamsjob/ps_cond010/ss_iter001_rep001 FINISHED\n", "[27.01|09:29:37] JOB plamsjob/ps_cond010/ss_iter001_rep002 SUCCESSFUL\n", "[27.01|09:29:37] JOB plamsjob/ps_cond010/ss_iter001_rep000 SUCCESSFUL\n", "[27.01|09:29:37] Waiting for job ss_iter001_rep003 to finish\n", "[27.01|09:29:37] JOB plamsjob/ps_cond010/ss_iter001_rep003 FINISHED\n", "[27.01|09:29:37] JOB plamsjob/ps_cond010/ss_iter001_rep001 SUCCESSFUL\n", "[27.01|09:29:37] JOB plamsjob/ps_cond010/ss_iter001_rep003 SUCCESSFUL\n", "[27.01|09:29:38] Replica #0\n", "[27.01|09:29:38] species TOF error ratio conv?\n", "[27.01|09:29:38] CO -218.04767 23.98069 0.10998 False\n", "[27.01|09:29:38] O2 -107.88116 10.03267 0.09300 False\n", "[27.01|09:29:38] CO2 212.77402 15.03179 0.07065 False\n", "[27.01|09:29:39] Replica #1\n", "[27.01|09:29:39] species TOF error ratio conv?\n", "[27.01|09:29:39] CO -219.67574 30.79713 0.14019 False\n", "[27.01|09:29:39] O2 -108.98403 12.79654 0.11742 False\n", "[27.01|09:29:39] CO2 216.14558 16.75489 0.07752 False\n", "[27.01|09:29:40] Replica #2\n", "[27.01|09:29:40] species TOF error ratio conv?\n", "[27.01|09:29:40] CO -226.23247 26.84878 0.11868 False\n", "[27.01|09:29:40] O2 -109.72215 10.70192 0.09754 False\n", "[27.01|09:29:40] CO2 222.16352 17.94213 0.08076 False\n", "[27.01|09:29:40] Replica #3\n", "[27.01|09:29:40] species TOF error ratio conv?\n", "[27.01|09:29:40] CO -219.98494 20.65269 0.09388 False\n", "[27.01|09:29:40] O2 -116.14064 10.89506 0.09381 False\n", "[27.01|09:29:40] CO2 227.23166 15.18722 0.06684 False\n", "[27.01|09:29:41] Average\n", "[27.01|09:29:41] species TOF error ratio conv?\n", "[27.01|09:29:41] CO -220.98521 13.44603 0.06085 False\n", "[27.01|09:29:41] O2 -110.68199 6.31255 0.05703 False\n", "[27.01|09:29:41] CO2 219.57869 8.66023 0.03944 True\n", "[27.01|09:29:41] JOB plamsjob/ps_cond010 Steady State Convergence: NO CONVERGENCE REACHED YET\n", "[27.01|09:29:41] JOB ps_cond010/ss_iter002_rep000 Steady State: NEW (dep=ps_cond010/ss_iter001_rep000)\n", "[27.01|09:29:41] JOB ps_cond010/ss_iter002_rep001 Steady State: NEW (dep=ps_cond010/ss_iter001_rep001)\n", "[27.01|09:29:41] JOB ps_cond010/ss_iter002_rep002 Steady State: NEW (dep=ps_cond010/ss_iter001_rep002)\n", "[27.01|09:29:41] JOB ps_cond010/ss_iter002_rep003 Steady State: NEW (dep=ps_cond010/ss_iter001_rep003)\n", "[27.01|09:29:41] JOB plamsjob/ps_cond010/ss_iter002_rep000 STARTED\n", "[27.01|09:29:41] JOB plamsjob/ps_cond010/ss_iter002_rep001 STARTED\n", "[27.01|09:29:42] JOB plamsjob/ps_cond010/ss_iter002_rep002 STARTED\n", "[27.01|09:29:42] JOB plamsjob/ps_cond010/ss_iter002_rep003 STARTED\n", "[27.01|09:29:42] JOB plamsjob/ps_cond010/ss_iter002_rep000 RUNNING\n", "[27.01|09:29:42] JOB plamsjob/ps_cond010/ss_iter002_rep001 RUNNING\n", "[27.01|09:29:42] Waiting for job ss_iter002_rep000 to finish\n", "[27.01|09:29:42] JOB plamsjob/ps_cond010/ss_iter002_rep002 RUNNING\n", "[27.01|09:29:42] JOB plamsjob/ps_cond010/ss_iter002_rep003 RUNNING\n", "[27.01|09:29:42] JOB plamsjob/ps_cond001/ss_iter002_rep001 FINISHED\n", "[27.01|09:29:43] JOB plamsjob/ps_cond001/ss_iter002_rep001 SUCCESSFUL\n", "[27.01|09:29:43] JOB plamsjob/ps_cond001/ss_iter002_rep003 FINISHED\n", "[27.01|09:29:43] JOB plamsjob/ps_cond001/ss_iter002_rep000 FINISHED\n", "[27.01|09:29:43] JOB plamsjob/ps_cond001/ss_iter002_rep002 FINISHED\n", "[27.01|09:29:44] JOB plamsjob/ps_cond001/ss_iter002_rep003 SUCCESSFUL\n", "[27.01|09:29:44] JOB plamsjob/ps_cond001/ss_iter002_rep000 SUCCESSFUL\n", "[27.01|09:29:44] JOB plamsjob/ps_cond001/ss_iter002_rep002 SUCCESSFUL\n", "[27.01|09:29:45] Replica #0\n", "[27.01|09:29:45] species TOF error ratio conv?\n", "[27.01|09:29:45] CO -141.47263 8.01549 0.05666 False\n", "[27.01|09:29:45] O2 -69.80746 3.99362 0.05721 False\n", "[27.01|09:29:45] CO2 142.15931 6.76114 0.04756 True\n", "[27.01|09:29:47] Replica #1\n", "[27.01|09:29:47] species TOF error ratio conv?\n", "[27.01|09:29:47] CO -133.40606 7.06514 0.05296 False\n", "[27.01|09:29:47] O2 -62.81986 3.64982 0.05810 False\n", "[27.01|09:29:47] CO2 130.54119 6.68919 0.05124 False\n", "[27.01|09:29:49] Replica #2\n", "[27.01|09:29:49] species TOF error ratio conv?\n", "[27.01|09:29:49] CO -138.31695 7.66489 0.05542 False\n", "[27.01|09:29:49] O2 -65.78877 4.15651 0.06318 False\n", "[27.01|09:29:49] CO2 135.02533 7.20925 0.05339 False\n", "[27.01|09:29:50] Replica #3\n", "[27.01|09:29:50] species TOF error ratio conv?\n", "[27.01|09:29:51] CO -131.07515 6.95611 0.05307 False\n", "[27.01|09:29:51] O2 -66.44501 4.05015 0.06095 False\n", "[27.01|09:29:51] CO2 133.47235 6.57114 0.04923 True\n", "[27.01|09:29:52] Average\n", "[27.01|09:29:52] species TOF error ratio conv?\n", "[27.01|09:29:52] CO -136.06770 4.79592 0.03525 True\n", "[27.01|09:29:52] O2 -66.21528 2.17582 0.03286 True\n", "[27.01|09:29:52] CO2 135.29954 4.11280 0.03040 True\n", "[27.01|09:29:52] JOB plamsjob/ps_cond001 Steady State Convergence: CONVERGENCE REACHED. DONE!\n", "[27.01|09:29:52] JOB plamsjob/ps_cond001 FINISHED\n", "[27.01|09:29:53] JOB plamsjob/ps_cond000/ss_iter002_rep000 FINISHED\n", "[27.01|09:29:54] JOB plamsjob/ps_cond000/ss_iter002_rep000 SUCCESSFUL\n", "[27.01|09:29:54] Waiting for job ss_iter002_rep001 to finish\n", "[27.01|09:29:54] JOB plamsjob/ps_cond000/ss_iter002_rep001 FINISHED\n", "[27.01|09:29:54] JOB plamsjob/ps_cond001 SUCCESSFUL\n", "[27.01|09:29:55] JOB plamsjob/ps_cond000/ss_iter002_rep003 FINISHED\n", "[27.01|09:29:55] JOB plamsjob/ps_cond000/ss_iter002_rep002 FINISHED\n", "[27.01|09:29:55] JOB plamsjob/ps_cond000/ss_iter002_rep001 SUCCESSFUL\n", "[27.01|09:29:56] JOB plamsjob/ps_cond000/ss_iter002_rep003 SUCCESSFUL\n", "[27.01|09:29:56] JOB plamsjob/ps_cond000/ss_iter002_rep002 SUCCESSFUL\n", "[27.01|09:29:57] Replica #0\n", "[27.01|09:29:57] species TOF error ratio conv?\n", "[27.01|09:29:57] CO -57.30657 5.91074 0.10314 False\n", "[27.01|09:29:57] O2 -28.82238 4.09214 0.14198 False\n", "[27.01|09:29:57] CO2 57.67687 5.70436 0.09890 False\n", "[27.01|09:29:59] Replica #1\n", "[27.01|09:29:59] species TOF error ratio conv?\n", "[27.01|09:29:59] CO -57.29113 6.77568 0.11827 False\n", "[27.01|09:29:59] O2 -28.55112 3.84176 0.13456 False\n", "[27.01|09:29:59] CO2 56.01406 5.86384 0.10469 False\n", "[27.01|09:30:01] Replica #2\n", "[27.01|09:30:01] species TOF error ratio conv?\n", "[27.01|09:30:01] CO -52.89060 6.03664 0.11413 False\n", "[27.01|09:30:01] O2 -27.59670 4.02889 0.14599 False\n", "[27.01|09:30:01] CO2 52.97118 5.18188 0.09782 False\n", "[27.01|09:30:03] Replica #3\n", "[27.01|09:30:03] species TOF error ratio conv?\n", "[27.01|09:30:04] CO -54.68381 5.50646 0.10070 False\n", "[27.01|09:30:04] O2 -25.92458 3.64403 0.14056 False\n", "[27.01|09:30:04] CO2 54.99710 5.38082 0.09784 False\n", "[27.01|09:30:07] Average\n", "[27.01|09:30:07] species TOF error ratio conv?\n", "[27.01|09:30:07] CO -55.54303 2.75097 0.04953 True\n", "[27.01|09:30:07] O2 -27.72370 1.78120 0.06425 False\n", "[27.01|09:30:07] CO2 55.41480 2.38257 0.04300 True\n", "[27.01|09:30:07] JOB plamsjob/ps_cond000 Steady State Convergence: NO CONVERGENCE REACHED YET\n", "[27.01|09:30:07] JOB ps_cond000/ss_iter003_rep000 Steady State: NEW (dep=ps_cond000/ss_iter002_rep000)\n", "[27.01|09:30:07] JOB ps_cond000/ss_iter003_rep001 Steady State: NEW (dep=ps_cond000/ss_iter002_rep001)\n", "[27.01|09:30:07] JOB ps_cond000/ss_iter003_rep002 Steady State: NEW (dep=ps_cond000/ss_iter002_rep002)\n", "[27.01|09:30:07] JOB ps_cond000/ss_iter003_rep003 Steady State: NEW (dep=ps_cond000/ss_iter002_rep003)\n", "[27.01|09:30:07] JOB plamsjob/ps_cond000/ss_iter003_rep000 STARTED\n", "[27.01|09:30:07] JOB plamsjob/ps_cond000/ss_iter003_rep001 STARTED\n", "[27.01|09:30:07] JOB plamsjob/ps_cond000/ss_iter003_rep002 STARTED\n", "[27.01|09:30:07] JOB plamsjob/ps_cond000/ss_iter003_rep003 STARTED\n", "[27.01|09:30:07] JOB plamsjob/ps_cond000/ss_iter003_rep000 RUNNING\n", "[27.01|09:30:07] Waiting for job ss_iter003_rep000 to finish\n", "[27.01|09:30:07] JOB plamsjob/ps_cond000/ss_iter003_rep001 RUNNING\n", "[27.01|09:30:07] JOB plamsjob/ps_cond000/ss_iter003_rep002 RUNNING\n", "[27.01|09:30:07] JOB plamsjob/ps_cond000/ss_iter003_rep003 RUNNING\n", "[27.01|09:30:13] JOB plamsjob/ps_cond002/ss_iter002_rep001 FINISHED\n", "[27.01|09:30:13] JOB plamsjob/ps_cond002/ss_iter002_rep002 FINISHED\n", "[27.01|09:30:15] JOB plamsjob/ps_cond002/ss_iter002_rep001 SUCCESSFUL\n", "[27.01|09:30:16] JOB plamsjob/ps_cond002/ss_iter002_rep002 SUCCESSFUL\n", "[27.01|09:30:18] JOB plamsjob/ps_cond002/ss_iter002_rep000 FINISHED\n", "[27.01|09:30:19] JOB plamsjob/ps_cond002/ss_iter002_rep003 FINISHED\n", "[27.01|09:30:20] JOB plamsjob/ps_cond002/ss_iter002_rep000 SUCCESSFUL\n", "[27.01|09:30:22] JOB plamsjob/ps_cond002/ss_iter002_rep003 SUCCESSFUL\n", "[27.01|09:30:22] Replica #0\n", "[27.01|09:30:22] species TOF error ratio conv?\n", "[27.01|09:30:22] CO -194.35457 9.80413 0.05044 False\n", "[27.01|09:30:22] O2 -95.91887 4.79683 0.05001 False\n", "[27.01|09:30:22] CO2 193.66886 9.49147 0.04901 True\n", "[27.01|09:30:26] Replica #1\n", "[27.01|09:30:26] species TOF error ratio conv?\n", "[27.01|09:30:26] CO -198.35934 10.25973 0.05172 False\n", "[27.01|09:30:26] O2 -100.99617 3.64085 0.03605 True\n", "[27.01|09:30:26] CO2 201.35202 7.86607 0.03907 True\n", "[27.01|09:30:29] Replica #2\n", "[27.01|09:30:29] species TOF error ratio conv?\n", "[27.01|09:30:29] CO -202.94903 12.18412 0.06004 False\n", "[27.01|09:30:29] O2 -102.02424 7.06230 0.06922 False\n", "[27.01|09:30:29] CO2 202.75370 12.64691 0.06238 False\n", "[27.01|09:30:31] Replica #3\n", "[27.01|09:30:31] species TOF error ratio conv?\n", "[27.01|09:30:31] CO -192.81674 9.68200 0.05021 False\n", "[27.01|09:30:31] O2 -98.84083 5.62424 0.05690 False\n", "[27.01|09:30:31] CO2 195.08939 9.64054 0.04942 True\n", "[27.01|09:30:34] Average\n", "[27.01|09:30:34] species TOF error ratio conv?\n", "[27.01|09:30:34] CO -197.11992 5.08434 0.02579 True\n", "[27.01|09:30:34] O2 -99.44503 3.17231 0.03190 True\n", "[27.01|09:30:34] CO2 198.21599 5.51487 0.02782 True\n", "[27.01|09:30:34] JOB plamsjob/ps_cond002 Steady State Convergence: CONVERGENCE REACHED. DONE!\n", "[27.01|09:30:34] JOB plamsjob/ps_cond002 FINISHED\n", "[27.01|09:30:39] JOB plamsjob/ps_cond002 SUCCESSFUL\n", "[27.01|09:30:51] JOB plamsjob/ps_cond000/ss_iter003_rep000 FINISHED\n", "[27.01|09:30:52] JOB plamsjob/ps_cond000/ss_iter003_rep000 SUCCESSFUL\n", "[27.01|09:30:52] Waiting for job ss_iter003_rep001 to finish\n", "[27.01|09:30:53] JOB plamsjob/ps_cond000/ss_iter003_rep001 FINISHED\n", "[27.01|09:30:54] JOB plamsjob/ps_cond000/ss_iter003_rep002 FINISHED\n", "[27.01|09:30:55] JOB plamsjob/ps_cond000/ss_iter003_rep001 SUCCESSFUL\n", "[27.01|09:30:55] Waiting for job ss_iter003_rep003 to finish\n", "[27.01|09:30:56] JOB plamsjob/ps_cond000/ss_iter003_rep002 SUCCESSFUL\n", "[27.01|09:30:56] JOB plamsjob/ps_cond000/ss_iter003_rep003 FINISHED\n", "[27.01|09:30:57] JOB plamsjob/ps_cond000/ss_iter003_rep003 SUCCESSFUL\n", "[27.01|09:30:57] JOB plamsjob/ps_cond010/ss_iter002_rep000 FINISHED\n", "[27.01|09:30:58] JOB plamsjob/ps_cond010/ss_iter002_rep000 SUCCESSFUL\n", "[27.01|09:30:58] Waiting for job ss_iter002_rep001 to finish\n", "[27.01|09:30:58] Replica #0\n", "[27.01|09:30:58] species TOF error ratio conv?\n", "[27.01|09:30:59] JOB plamsjob/ps_cond010/ss_iter002_rep003 FINISHED\n", "[27.01|09:30:59] CO -55.24401 4.32055 0.07821 False\n", "[27.01|09:30:59] O2 -26.47980 1.94110 0.07331 False\n", "[27.01|09:30:59] CO2 54.62957 3.99152 0.07307 False\n", "[27.01|09:30:59] JOB plamsjob/ps_cond010/ss_iter002_rep002 FINISHED\n", "[27.01|09:30:59] JOB plamsjob/ps_cond010/ss_iter002_rep003 SUCCESSFUL\n", "[27.01|09:30:59] JOB plamsjob/ps_cond010/ss_iter002_rep002 SUCCESSFUL\n", "[27.01|09:31:00] JOB plamsjob/ps_cond010/ss_iter002_rep001 FINISHED\n", "[27.01|09:31:00] Replica #1\n", "[27.01|09:31:00] species TOF error ratio conv?\n", "[27.01|09:31:00] CO -57.21305 4.33638 0.07579 False\n", "[27.01|09:31:00] O2 -27.64411 2.39151 0.08651 False\n", "[27.01|09:31:00] CO2 57.23964 4.17937 0.07302 False\n", "[27.01|09:31:00] JOB plamsjob/ps_cond010/ss_iter002_rep001 SUCCESSFUL\n", "[27.01|09:31:01] Replica #0\n", "[27.01|09:31:01] species TOF error ratio conv?\n", "[27.01|09:31:01] CO -226.33767 11.47290 0.05069 False\n", "[27.01|09:31:01] O2 -108.57389 3.85437 0.03550 True\n", "[27.01|09:31:01] CO2 220.04704 7.28478 0.03311 True\n", "[27.01|09:31:02] Replica #2\n", "[27.01|09:31:02] species TOF error ratio conv?\n", "[27.01|09:31:02] CO -54.52540 3.34967 0.06143 False\n", "[27.01|09:31:02] O2 -26.37545 2.06279 0.07821 False\n", "[27.01|09:31:02] CO2 54.14939 3.32572 0.06142 False\n", "[27.01|09:31:02] Replica #1\n", "[27.01|09:31:02] species TOF error ratio conv?\n", "[27.01|09:31:02] CO -217.66749 11.15990 0.05127 False\n", "[27.01|09:31:02] O2 -109.48509 5.84385 0.05338 False\n", "[27.01|09:31:02] CO2 218.87005 9.90773 0.04527 True\n", "[27.01|09:31:03] Replica #3\n", "[27.01|09:31:03] species TOF error ratio conv?\n", "[27.01|09:31:03] CO -52.52688 4.84537 0.09225 False\n", "[27.01|09:31:03] O2 -26.90450 2.78063 0.10335 False\n", "[27.01|09:31:03] CO2 52.91640 4.65244 0.08792 False\n", "[27.01|09:31:03] Replica #2\n", "[27.01|09:31:03] species TOF error ratio conv?\n", "[27.01|09:31:04] CO -225.40015 12.98476 0.05761 False\n", "[27.01|09:31:04] O2 -115.66183 4.44209 0.03841 True\n", "[27.01|09:31:04] CO2 228.95111 8.73665 0.03816 True\n", "[27.01|09:31:04] Average\n", "[27.01|09:31:04] species TOF error ratio conv?\n", "[27.01|09:31:04] CO -54.87733 1.63967 0.02988 True\n", "[27.01|09:31:04] O2 -26.85096 1.08631 0.04046 True\n", "[27.01|09:31:04] CO2 54.73375 1.56100 0.02852 True\n", "[27.01|09:31:04] JOB plamsjob/ps_cond000 Steady State Convergence: CONVERGENCE REACHED. DONE!\n", "[27.01|09:31:04] JOB plamsjob/ps_cond000 FINISHED\n", "[27.01|09:31:05] Replica #3\n", "[27.01|09:31:05] species TOF error ratio conv?\n", "[27.01|09:31:05] CO -216.58663 13.48940 0.06228 False\n", "[27.01|09:31:05] O2 -106.99160 5.19478 0.04855 True\n", "[27.01|09:31:05] CO2 214.75940 10.88629 0.05069 False\n", "[27.01|09:31:06] Average\n", "[27.01|09:31:06] species TOF error ratio conv?\n", "[27.01|09:31:06] CO -221.49798 5.07706 0.02292 True\n", "[27.01|09:31:06] O2 -110.17810 2.42785 0.02204 True\n", "[27.01|09:31:06] CO2 220.65690 4.39982 0.01994 True\n", "[27.01|09:31:06] JOB plamsjob/ps_cond010 Steady State Convergence: CONVERGENCE REACHED. DONE!\n", "[27.01|09:31:06] JOB plamsjob/ps_cond010 FINISHED\n", "[27.01|09:31:06] JOB plamsjob/ps_cond000 SUCCESSFUL\n", "[27.01|09:31:07] JOB plamsjob/ps_cond010 SUCCESSFUL\n", "[27.01|09:31:11] JOB plamsjob FINISHED\n", "[27.01|09:31:15] JOB plamsjob SUCCESSFUL\n" ] } ], "source": [ "results = ps_job.run()\n", "\n", "if not ps_job.ok():\n", " print(\"Something went wrong!\")" ] }, { "cell_type": "markdown", "id": "afc59729-8e3a-4274-89de-07de44755db3", "metadata": {}, "source": [ "If the execution got up to this point, everything worked as expected. Hooray!\n", "\n", "Finally, in the following lines, we just nicely print the results in a table. See\n", "the API documentation to learn more about how the ``results`` object is structured,\n", "and the available methods. In this case, we use the ``turnover_frequency()`` and\n", "``average_coverage()`` methods to get the TOF for the gas species and average coverage\n", "for the surface species, respectively. Regarding the latter one, we use the last ten\n", "steps in the simulation to calculate the average coverages." ] }, { "cell_type": "code", "execution_count": 9, "id": "b6f7b33c-3344-4707-a8e2-122d3daa0313", "metadata": { "tags": [] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "------------------------------------------------\n", "cond x_CO ac_O ac_CO TOF_CO2\n", "------------------------------------------------\n", " 0 0.05 0.665594 0.028219 54.733748\n", " 1 0.14 0.615375 0.082844 135.299544\n", " 2 0.23 0.582250 0.126594 198.215992\n", " 3 0.32 0.532375 0.178719 257.936395\n", " 4 0.41 0.497031 0.221625 300.382949\n", " 5 0.50 0.442750 0.272969 329.214754\n", " 6 0.59 0.402031 0.318562 352.259276\n", " 7 0.68 0.351687 0.372437 351.805662\n", " 8 0.77 0.297906 0.422687 332.247334\n", " 9 0.86 0.232156 0.488156 310.444388\n", " 10 0.95 0.144281 0.554344 220.656898\n" ] } ], "source": [ "x_CO = []\n", "ac_O = []\n", "ac_CO = []\n", "TOF_CO2 = []\n", "\n", "results_dict = results.turnover_frequency()\n", "results_dict = results.average_coverage(last=10, update=results_dict)\n", "\n", "for i in range(len(results_dict)):\n", " x_CO.append(results_dict[i][\"x_CO\"])\n", " ac_O.append(results_dict[i][\"average_coverage\"][\"O*\"])\n", " ac_CO.append(results_dict[i][\"average_coverage\"][\"CO*\"])\n", " TOF_CO2.append(results_dict[i][\"turnover_frequency\"][\"CO2\"])\n", "\n", "print(\"------------------------------------------------\")\n", "print(\"%4s\" % \"cond\", \"%8s\" % \"x_CO\", \"%10s\" % \"ac_O\", \"%10s\" % \"ac_CO\", \"%12s\" % \"TOF_CO2\")\n", "print(\"------------------------------------------------\")\n", "for i in range(len(x_CO)):\n", " print(\"%4d\" % i, \"%8.2f\" % x_CO[i], \"%10.6f\" % ac_O[i], \"%10.6f\" % ac_CO[i], \"%12.6f\" % TOF_CO2[i])" ] }, { "cell_type": "markdown", "id": "34da1ee4-3395-46d8-93ea-87821ebe0f03", "metadata": {}, "source": [ "The results table above demonstrates that when $CO$ coverage rises, the net $CO$\n", "oxidation reaction tends to progress more quickly until it reaches a maximum of\n", "about 0.7. At this point, it begins to decline. Notice that the maximal $CO_2$\n", "generation occurs simultaneously as the $CO*$ coverage reaches parity with the\n", "$O*$ coverage. This makes intuitive sense since, at that point, we maximize the\n", "likelihood of discovering an $O*$ and a $CO*$ that are close enough to react in\n", "accordance with the proper reaction's stoichiometry. The number of $O*$ or $CO*$\n", "observers rises as we move away from that critical point, decreasing the likelihood\n", "that the $CO$ oxidation process could take place." ] }, { "cell_type": "markdown", "id": "0d926e3d-da20-45c5-9930-f232bdb048e6", "metadata": {}, "source": [ "Now, we can close the pyZacros environment:" ] }, { "cell_type": "code", "execution_count": 10, "id": "da942014-3061-45b6-9b7b-e6468ff1b685", "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "[27.01|09:31:31] PLAMS run finished. Goodbye\n" ] } ], "source": [ "scm.pyzacros.finish()" ] } ], "metadata": { "kernelspec": { "display_name": "Python 3 (ipykernel)", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.8.12" } }, "nbformat": 4, "nbformat_minor": 5 }