best results obtained for alpha-pinene

Author: ZocoLini

example-files/alpha_pinene_cuqdyn_config.xml

@@ -2,8 +2,8 @@
 
 <cuqdyn-config>
     <tolerances>
-        <rtol>1e-14</rtol>
-        <atol>1e-14, 1e-14, 1e-14, 1e-14, 1e-14</atol>
+        <rtol>1e-4</rtol>
+        <atol>1e-16, 1e-16 1e-16, 1e-16, 1e-16</atol>
     </tolerances>
     <ode_expr y_count="5" p_count="5">
         alpha-pinene

example-files/alpha_pinene_ess_mpi_config.xml

@@ -7,7 +7,7 @@
         <verbose>0</verbose>
         <local_search>1</local_search>
         <stopping_criteria>
-            <maxevaluation>1e6</maxevaluation>
+            <maxevaluation>3e5</maxevaluation>
             <maxtime>1e10</maxtime>
             <vtr>0</vtr>
         </stopping_criteria>
@@ -53,7 +53,7 @@
         <int_var> 0 </int_var>
         <bin_var> 0 </bin_var>
         <lb>
-            0, 0, 0, 0, 0
+            0, 0, 0, 0, 0.000001
         </lb>
         <ub>
             0.001, 0.001, 0.001, 0.0001, 0.001

example-results/alpha-pinene/cuqdyn-results.txt

@@ -0,0 +1,39 @@
+[Params]
+5
+0.00006358 0.00003093 0.00001966 0.00010000 0.00000100 
+[Data]
+9 5
+105.43040000 0.27694000 0.14090000 0.03034400 0.03251900 
+93.75510796 8.06192299 3.70796490 0.08101278 0.27898900 
+78.73366137 18.06538982 7.43125244 0.29558729 1.32156775 
+65.93001341 26.57876096 9.74269235 0.62723441 2.93195606 
+50.08857471 37.09144981 11.32565752 1.25811196 5.99236131 
+38.05357153 45.05884854 11.40379433 1.93205864 9.25648615 
+25.12691577 53.59122493 10.13609260 2.89290947 13.92582337 
+12.17940172 62.09681083 6.91936274 4.19888776 20.26903376 
+3.26435304 68.21506726 2.75487610 5.45409113 26.25520059 
+[Q_low]
+9 5
+105.43040000 0.27694000 0.14090000 0.03034400 0.03251900 
+72.94357597 -0.55343594 -0.91226231 -3.08482579 -5.88253382 
+58.74840000 9.06727832 2.94110903 -2.84661341 -4.73681674 
+46.50355730 17.25977172 5.31560000 -2.47926584 -2.96643659 
+31.12273465 27.38381522 6.91041591 -1.78224496 0.39731167 
+19.21756314 35.06377076 6.94423231 -1.03971829 3.98332660 
+6.13426079 43.29764750 5.56280973 0.01550246 9.07745050 
+-7.46088905 51.52058617 2.17373664 1.44310000 15.46155062 
+-17.42928585 57.15402440 -2.06748751 2.80626580 21.17973071 
+[Q_up]
+9 5
+105.43040000 0.27694000 0.14090000 0.03034400 0.03251900 
+116.06679616 16.07423966 8.60869524 3.25842809 6.48720038 
+101.87162019 25.69495392 12.46206658 3.49664047 7.63291746 
+89.62677749 33.88744731 14.83655754 3.86398804 9.40329761 
+74.24595485 44.01149082 16.43137345 4.56100891 12.76704587 
+62.34078334 51.71216924 16.46518985 5.30353558 16.35306080 
+49.25748098 60.44916792 15.08376728 6.35875634 21.44718470 
+35.66233114 69.22590969 11.69469419 7.78635387 28.30816056 
+25.69393434 75.29932242 7.45347003 9.14951967 34.69153420 
+[Times]
+9
+0.00000000 1230.00000000 3060.00000000 4920.00000000 7800.00000000 10680.00000000 15030.00000000 22620.00000000 36420.00000000