Merge branch 'prerelease-3.2.1' into czarek

[unres.git] / examples / unres / new / MD / Langevin / ff_gab / fort.2

diff --git a/examples/unres/new/MD/Langevin/ff_gab/fort.2 b/examples/unres/new/MD/Langevin/ff_gab/fort.2
deleted file mode 100644 (file)
index 694ce93..0000000
--- a/examples/unres/new/MD/Langevin/ff_gab/fort.2
+++ /dev/null
@@ -1,7399 +0,0 @@
-====================MD calculation start====================
- acceleration/energy drift too large   4.42946403205639     
-   19.0159959185495       split increased to            2  itime         414 
-  itsplit           1
- acceleration/energy drift too large   4.56204741613333     
-   11.0387276761167       split increased to            2  itime        1338 
-  itsplit           1
- acceleration/energy drift too large   5.79148033225988     
-   11.7786131839674       split increased to            2  itime        1706 
-  itsplit           1
- acceleration/energy drift too large   2.44615531534254     
-   15.8358218640382       split increased to            2  itime        2040 
-  itsplit           1
- acceleration/energy drift too large   4.46001744072067     
-   12.6800727856665       split increased to            2  itime        2051 
-  itsplit           1
- acceleration/energy drift too large   3.87009614554561     
-   12.9086824036765       split increased to            2  itime        2075 
-  itsplit           1
- acceleration/energy drift too large   3.34512379858351     
-   10.3652869858760       split increased to            2  itime        2538 
-  itsplit           1
- acceleration/energy drift too large   2.32692539490024     
-   14.0761479697302       split increased to            2  itime        2793 
-  itsplit           1
- acceleration/energy drift too large   4.80782455688606     
-   22.6071206682562       split increased to            2  itime        3474 
-  itsplit           1
- acceleration/energy drift too large   4.07788014859026     
-   10.9869918654286       split increased to            2  itime        3534 
-  itsplit           1
- acceleration/energy drift too large   4.38723235634867     
-   11.0211203782466       split increased to            2  itime        3595 
-  itsplit           1
- acceleration/energy drift too large   3.42290853987128     
-   10.1506296823442       split increased to            2  itime        3996 
-  itsplit           1
- acceleration/energy drift too large   4.59653483917123     
-   26.3591892514498       split increased to            2  itime        4202 
-  itsplit           1
- acceleration/energy drift too large   5.07909282740634     
-   13.7047687618885       split increased to            2  itime        4517 
-  itsplit           1
- acceleration/energy drift too large   7.25694992619506     
-   18.9508421994266       split increased to            2  itime        5679 
-  itsplit           1
- acceleration/energy drift too large   4.26769131497632     
-   19.9627375197873       split increased to            2  itime        6789 
-  itsplit           1
- acceleration/energy drift too large   13.5355727496654     
-   60.6902106348383       split increased to            2  itime        7021 
-  itsplit           1
- acceleration/energy drift too large   4.34435516414396     
-   12.0140552556912       split increased to            2  itime        7034 
-  itsplit           1
- acceleration/energy drift too large   5.16149616957566     
-   15.5297180730937       split increased to            2  itime        7315 
-  itsplit           1
- acceleration/energy drift too large   5.53447344998510     
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-  itsplit           1
- acceleration/energy drift too large   4.12356753823195     
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-  itsplit           1
- acceleration/energy drift too large   4.70434749111342     
-   21.6594931587906       split increased to            2  itime       10028 
-  itsplit           1
- acceleration/energy drift too large   5.34975970614591     
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-  itsplit           1
- acceleration/energy drift too large   5.86381170373686     
-   20.4235777875546       split increased to            2  itime       10536 
-  itsplit           1
- acceleration/energy drift too large   6.89784407211345     
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-  itsplit           1
- acceleration/energy drift too large   6.66042080989831     
-   17.0891957146393       split increased to            2  itime       10805 
-  itsplit           1
- acceleration/energy drift too large   5.44706213444098     
-   37.2997193470655       split increased to            2  itime       11819 
-  itsplit           1
- acceleration/energy drift too large   3.39319203325259     
-   24.0938419337638       split increased to            2  itime       12576 
-  itsplit           1
- acceleration/energy drift too large   2.29979964228123     
-   13.7923418965375       split increased to            2  itime       15228 
-  itsplit           1
- acceleration/energy drift too large   3.17180344299723     
-   10.0666105858783       split increased to            2  itime       16283 
-  itsplit           1
- acceleration/energy drift too large   4.47414841096554     
-   20.1421957523073       split increased to            2  itime       18408 
-  itsplit           1
- acceleration/energy drift too large   3.71478859499183     
-   16.4453471311778       split increased to            2  itime       18409 
-  itsplit           1
- acceleration/energy drift too large   4.36358711300889     
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-  itsplit           1
- acceleration/energy drift too large   3.53986429405787     
-   10.9094887300612       split increased to            2  itime       18545 
-  itsplit           1
- acceleration/energy drift too large   4.23624226541407     
-   10.1051675092139       split increased to            2  itime       18568 
-  itsplit           1
- acceleration/energy drift too large   2.88497612820227     
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-  itsplit           1
- acceleration/energy drift too large   4.59237584521022     
-   15.1811226193626       split increased to            2  itime       18607 
-  itsplit           1
- acceleration/energy drift too large   6.30986732669732     
-   26.4761383369633       split increased to            2  itime       19181 
-  itsplit           1
- acceleration/energy drift too large   6.17875475943113     
-   38.6764707695495       split increased to            2  itime       19575 
-  itsplit           1
- acceleration/energy drift too large   2.97295535395818     
-   12.0592369102293       split increased to            2  itime       19599 
-  itsplit           1
- acceleration/energy drift too large   4.04630272675639     
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-  itsplit           1
- acceleration/energy drift too large   4.85869597303205     
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- acceleration/energy drift too large   6.85358084122478     
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- acceleration/energy drift too large   6.33063823418115     
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-  itsplit           1
- acceleration/energy drift too large   4.80976361763729     
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- acceleration/energy drift too large   6.17221771539961     
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- acceleration/energy drift too large   2.96422953037688     
-   10.3532315766659       split increased to            2  itime       24250 
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- acceleration/energy drift too large   7.05932709579341     
-   23.7184246352647       split increased to            2  itime       24831 
-  itsplit           1
- acceleration/energy drift too large   5.67851391860701     
-   13.9674639636564       split increased to            2  itime       27306 
-  itsplit           1
- acceleration/energy drift too large   11.5307043587422     
-   74.2705533336642       split increased to            2  itime       27379 
-  itsplit           1
- acceleration/energy drift too large   2.11992237534373     
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-  itsplit           2
- acceleration/energy drift too large   4.48852801825560     
-   24.2954690066836       split increased to            2  itime       27655 
-  itsplit           1
- acceleration/energy drift too large   3.87450970015322     
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-  itsplit           1
- acceleration/energy drift too large   6.40696610930957     
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-  itsplit           1
- acceleration/energy drift too large   7.98891979711503     
-   23.5654821218523       split increased to            2  itime       28647 
-  itsplit           1
- acceleration/energy drift too large   5.56791198392459     
-   11.4105972816688       split increased to            2  itime       29281 
-  itsplit           1
- acceleration/energy drift too large   3.13705955668950     
-   12.2642411198636       split increased to            2  itime       30769 
-  itsplit           1
- acceleration/energy drift too large   5.48495408264291     
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-  itsplit           1
- acceleration/energy drift too large   3.09186705046117     
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-  itsplit           1
- acceleration/energy drift too large   5.39512254072249     
-   10.4887665199485       split increased to            2  itime       31249 
-  itsplit           1
- acceleration/energy drift too large   4.99564691561441     
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-  itsplit           1
- acceleration/energy drift too large   4.39369713526973     
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-  itsplit           1
- acceleration/energy drift too large   6.50654966322481     
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- acceleration/energy drift too large   4.37978555873357     
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- acceleration/energy drift too large   4.66765392682313     
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- acceleration/energy drift too large   3.07244097803689     
-   10.3059472023494       split increased to            2  itime       58952 
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- acceleration/energy drift too large   4.46499668945881     
-   12.2063225995802       split increased to            2  itime       59593 
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- acceleration/energy drift too large   3.29375874905497     
-   10.6489594090680       split increased to            2  itime       59607 
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- acceleration/energy drift too large   5.98881257489325     
-   16.2564273596081       split increased to            2  itime       60527 
-  itsplit           1
- acceleration/energy drift too large   6.36528375037489     
-   12.6085312892140       split increased to            2  itime       61039 
-  itsplit           1
- acceleration/energy drift too large   8.42705666396894     
-   33.7408446109492       split increased to            2  itime       61564 
-  itsplit           1
- acceleration/energy drift too large   4.16506077705983     
-   16.9572546146447       split increased to            2  itime       61799 
-  itsplit           1
- acceleration/energy drift too large   3.53142044466325     
-   10.0235525237723       split increased to            2  itime       61844 
-  itsplit           1
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-   11.7205174517613       split increased to            2  itime       62800 
-  itsplit           1
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-   10.5848159150223       split increased to            2  itime       62829 
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-   10.6223658723905       split increased to            2  itime       63842 
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-   14.8823079165745       split increased to            2  itime       65187 
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-   10.3593309855666       split increased to            2  itime       65427 
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-   14.0191555205231       split increased to            2  itime       65439 
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-   10.7296636835835       split increased to            2  itime       65478 
-  itsplit           1
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-   66.3210571572212       split increased to            2  itime       65588 
-  itsplit           1
- acceleration/energy drift too large   8.17480162249468     
-   24.0028820264807       split increased to            2  itime       65668 
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- acceleration/energy drift too large   10.4040122639734     
-   40.0027456574526       split increased to            2  itime       68888 
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-   19.0639516379537       split increased to            2  itime       68912 
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-   12.4185365669358       split increased to            2  itime       70023 
-  itsplit           1
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-   24.9364580205415       split increased to            2  itime       70054 
-  itsplit           1
- acceleration/energy drift too large   19.4679024655657     
-   115.903774210534       split increased to            2  itime       70383 
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- acceleration/energy drift too large   2.67053901807388     
-   11.9701928428044       split increased to            2  itime       70390 
-  itsplit           1
- acceleration/energy drift too large   3.98127338574083     
-   16.3794493541343       split increased to            2  itime       71861 
-  itsplit           1
- acceleration/energy drift too large   2.85340535758070     
-   11.6246700617351       split increased to            2  itime       71920 
-  itsplit           1
- acceleration/energy drift too large   7.35096044067527     
-   25.5000693206836       split increased to            2  itime       72017 
-  itsplit           1
- acceleration/energy drift too large   9.51810176861181     
-   39.7041247410969       split increased to            2  itime       72373 
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-   12.2042170463307       split increased to            2  itime      961281 
-  itsplit           1
- acceleration/energy drift too large   5.18213112108598     
-   10.8545757297563       split increased to            2  itime      961849 
-  itsplit           1
- acceleration/energy drift too large   16.8399222211378     
-   115.111964769685       split increased to            2  itime      962170 
-  itsplit           1
- acceleration/energy drift too large   2.42244184371850     
-   10.1196487551563       split increased to            4  itime      962170 
-  itsplit           1
- acceleration/energy drift too large   4.30632236732616     
-   11.2292735143102       split increased to            2  itime      962688 
-  itsplit           1
- acceleration/energy drift too large   5.32452182125383     
-   17.2312667730263       split increased to            2  itime      962948 
-  itsplit           1
- acceleration/energy drift too large   4.85168834329841     
-   11.3298224029729       split increased to            2  itime      964615 
-  itsplit           1
- acceleration/energy drift too large   2.69200443288357     
-   10.9764941890069       split increased to            2  itime      965903 
-  itsplit           1
- acceleration/energy drift too large   3.97721811329815     
-   13.8813643729348       split increased to            2  itime      965906 
-  itsplit           1
- acceleration/energy drift too large   3.43856585731449     
-   10.2330248187046       split increased to            2  itime      967010 
-  itsplit           1
- acceleration/energy drift too large   6.39380777401041     
-   17.9334024097547       split increased to            2  itime      967167 
-  itsplit           1
- acceleration/energy drift too large   4.06611539228486     
-   10.1205206262467       split increased to            2  itime      967808 
-  itsplit           1
- acceleration/energy drift too large   4.62170046746696     
-   10.5474380324229       split increased to            2  itime      967922 
-  itsplit           1
- acceleration/energy drift too large   4.60533860215770     
-   11.2479348619142       split increased to            2  itime      967940 
-  itsplit           1
- acceleration/energy drift too large   5.01242325819942     
-   12.4639398915801       split increased to            2  itime      967944 
-  itsplit           1
- acceleration/energy drift too large   3.47479184653410     
-   12.8035973510226       split increased to            2  itime      967945 
-  itsplit           1
- acceleration/energy drift too large   3.66170463017399     
-   10.4366981807851       split increased to            2  itime      967947 
-  itsplit           1
- acceleration/energy drift too large   3.31404394723580     
-   10.0865697717695       split increased to            2  itime      967951 
-  itsplit           1
- acceleration/energy drift too large   4.49599446032359     
-   17.0645461386406       split increased to            2  itime      969193 
-  itsplit           1
- acceleration/energy drift too large   2.88264692962510     
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-  itsplit           1
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-   11.6797950570593       split increased to            2  itime      969227 
-  itsplit           1
- acceleration/energy drift too large   8.72107930254883     
-   44.4357244654363       split increased to            2  itime      969727 
-  itsplit           1
- acceleration/energy drift too large   3.46524413260906     
-   19.3692831340435       split increased to            4  itime      969727 
-  itsplit           1
- acceleration/energy drift too large   6.41701851846926     
-   17.4667541572274       split increased to            2  itime      970070 
-  itsplit           1
- acceleration/energy drift too large   2.82512845313121     
-   10.4690813173959       split increased to            2  itime      970280 
-  itsplit           1
- acceleration/energy drift too large   3.59277928972378     
-   11.5603346307385       split increased to            2  itime      970319 
-  itsplit           1
- acceleration/energy drift too large   3.49091233309971     
-   13.1841868482929       split increased to            2  itime      970343 
-  itsplit           1
- acceleration/energy drift too large   2.57514658084176     
-   10.0458590261376       split increased to            2  itime      970966 
-  itsplit           1
- acceleration/energy drift too large   3.73126678126407     
-   10.5824247735825       split increased to            2  itime      971149 
-  itsplit           1
- acceleration/energy drift too large   2.91560901433052     
-   10.5332053192341       split increased to            2  itime      971208 
-  itsplit           1
- acceleration/energy drift too large   4.31186423218168     
-   22.0781528612647       split increased to            2  itime      975485 
-  itsplit           1
- acceleration/energy drift too large   4.96703971103910     
-   10.2546603337822       split increased to            2  itime      975695 
-  itsplit           1
- acceleration/energy drift too large   5.22757757161394     
-   16.2479668237908       split increased to            2  itime      975696 
-  itsplit           1
- acceleration/energy drift too large   6.05456587732598     
-   14.5502942903566       split increased to            2  itime      977942 
-  itsplit           1
- acceleration/energy drift too large   5.04515828919978     
-   15.0878332262115       split increased to            2  itime      978076 
-  itsplit           1
- acceleration/energy drift too large   3.43535080914264     
-   13.7717024218229       split increased to            2  itime      980001 
-  itsplit           1
- acceleration/energy drift too large   4.31765190514894     
-   11.9324932942288       split increased to            2  itime      981177 
-  itsplit           1
- acceleration/energy drift too large   2.64613435432760     
-   11.1598941289494       split increased to            2  itime      982638 
-  itsplit           1
- acceleration/energy drift too large   2.56292698747116     
-   12.7278053479525       split increased to            2  itime      982683 
-  itsplit           1
- acceleration/energy drift too large   5.26072988808403     
-   14.0779552266711       split increased to            2  itime      985038 
-  itsplit           1
- acceleration/energy drift too large   5.86701181644271     
-   22.8663169892221       split increased to            2  itime      985101 
-  itsplit           1
- acceleration/energy drift too large   1.79068324005334     
-   10.4409441445141       split increased to            2  itime      985110 
-  itsplit           1
- acceleration/energy drift too large   4.18963315065299     
-   10.2714847608913       split increased to            2  itime      987370 
-  itsplit           1
- acceleration/energy drift too large   3.87874916309542     
-   24.6299625768029       split increased to            2  itime      987565 
-  itsplit           1
- acceleration/energy drift too large   2.14132492329801     
-   10.0586262254515       split increased to            2  itime      990966 
-  itsplit           1
- acceleration/energy drift too large   6.43856276270972     
-   18.5025981773439       split increased to            2  itime      991106 
-  itsplit           1
- acceleration/energy drift too large   3.04663495615636     
-   13.4416553383124       split increased to            2  itime      991249 
-  itsplit           1
- acceleration/energy drift too large   2.65676138446907     
-   10.0841420051673       split increased to            2  itime      992338 
-  itsplit           1
- acceleration/energy drift too large   5.88275333537452     
-   10.2931786804415       split increased to            2  itime      992854 
-  itsplit           1
- acceleration/energy drift too large   3.18547867147819     
-   10.0542796391659       split increased to            2  itime      993317 
-  itsplit           1
- acceleration/energy drift too large   2.26066236719262     
-   13.3488078817842       split increased to            2  itime      993517 
-  itsplit           1
- acceleration/energy drift too large   9.59582184031096     
-   34.9411931897931       split increased to            2  itime      993525 
-  itsplit           1
- acceleration/energy drift too large   2.96527684384279     
-   19.9774991987288       split increased to            2  itime      993639 
-  itsplit           1
- acceleration/energy drift too large   3.19908486671175     
-   17.1799751322248       split increased to            2  itime      993640 
-  itsplit           1
- acceleration/energy drift too large   3.49851780673490     
-   13.0940966079438       split increased to            2  itime      995645 
-  itsplit           1
- acceleration/energy drift too large   1.89548945177078     
-   10.0675726171354       split increased to            2  itime      996232 
-  itsplit           1
- acceleration/energy drift too large   2.60205732811772     
-   11.2861074615924       split increased to            2  itime      996269 
-  itsplit           1
- acceleration/energy drift too large   4.47413295341453     
-   19.2788847953442       split increased to            2  itime      996612 
-  itsplit           1
- acceleration/energy drift too large   4.51678048330561     
-   11.9353052899796       split increased to            2  itime      996613 
-  itsplit           1
- acceleration/energy drift too large   1.93891162745633     
-   11.9960034563075       split increased to            2  itime      996664 
-  itsplit           1
- acceleration/energy drift too large   3.08911501074985     
-   11.6919239611771       split increased to            2  itime      998185 
-  itsplit           1
- acceleration/energy drift too large   2.93220062294083     
-   11.5876666283006       split increased to            2  itime      998672 
-  itsplit           1
- acceleration/energy drift too large   11.1949428008422     
-   60.2675056164884       split increased to            2  itime      999030 
-  itsplit           1
-
-
-===================================  Timing  ===================================
-
-                  MD calculations setup:    4.68750E-02
-           Energy & gradient evaluation:    3.81281E+02
-                    Stochastic MD setup:    0.00000E+00
-               Stochastic MD step setup:    0.00000E+00
-                               MD steps:    4.59309E+02
-
-
-============================  End of MD calculation  ===========================
-      906630 
-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-   28.8006819695759       split increased to            2  itime      907737 
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
- acceleration/energy drift too large   10.0371002186373     
-   41.9193834388929       split increased to            2  itime      909902 
-  itsplit           1
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-   12.2168278127087       split increased to            2  itime      911044 
-  itsplit           1
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-   11.3619634974307       split increased to            2  itime      911843 
-  itsplit           1
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-   10.2458298329521       split increased to            2  itime      912660 
-  itsplit           1
- acceleration/energy drift too large   11.8463123204475     
-   57.1716030229160       split increased to            2  itime      913524 
-  itsplit           1
- acceleration/energy drift too large   6.35727823879993     
-   38.3522010057514       split increased to            2  itime      913612 
-  itsplit           1
- acceleration/energy drift too large   2.93099702962673     
-   15.6673208109473       split increased to            2  itime      915143 
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- acceleration/energy drift too large   2.78877773327750     
-   22.5046420585390       split increased to            2  itime      917583 
-  itsplit           1
- acceleration/energy drift too large   7.12951819541112     
-   24.1508942816457       split increased to            2  itime      918905 
-  itsplit           1
- acceleration/energy drift too large   3.31757465037490     
-   19.7880392100286       split increased to            2  itime      919399 
-  itsplit           1
- acceleration/energy drift too large   3.66749826433024     
-   18.7105803045486       split increased to            2  itime      921152 
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-  itsplit           1
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-   19.1085246533920       split increased to            2  itime      924423 
-  itsplit           1
- acceleration/energy drift too large   9.37491438425782     
-   37.4394238770728       split increased to            2  itime      925343 
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-   19.5922252481548       split increased to            2  itime      925753 
-  itsplit           1
- acceleration/energy drift too large   4.26033733928540     
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-  itsplit           1
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-   26.4649023832262       split increased to            2  itime      927410 
-  itsplit           1
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-   10.4471643677752       split increased to            2  itime      927459 
-  itsplit           1
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-   11.6160315537161       split increased to            2  itime      928302 
-  itsplit           1
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-  itsplit           1
- acceleration/energy drift too large   8.24056685289719     
-   27.8994336562994       split increased to            2  itime      929888 
-  itsplit           1
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-  itsplit           1
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-   32.3333161857258       split increased to            2  itime      932259 
-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-   48.4112593090335       split increased to            2  itime      938328 
-  itsplit           1
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-  itsplit           1
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-   18.0615489354393       split increased to            2  itime      938896 
-  itsplit           1
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-   17.5908037002399       split increased to            2  itime      939049 
-  itsplit           1
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-   20.7280304779220       split increased to            2  itime      942970 
-  itsplit           1
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-   14.8312902980158       split increased to            2  itime      942972 
-  itsplit           1
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-   19.5255267113531       split increased to            2  itime      943499 
-  itsplit           1
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-   10.0294838431899       split increased to            2  itime      945075 
-  itsplit           1
- acceleration/energy drift too large   4.45950089033034     
-   12.3526681444104       split increased to            2  itime      945982 
-  itsplit           1
- acceleration/energy drift too large   10.0800081856142     
-   56.0728213211818       split increased to            2  itime      947364 
-  itsplit           1
- acceleration/energy drift too large   2.51165417051824     
-   17.2340867825391       split increased to            2  itime      947365 
-  itsplit           1
- acceleration/energy drift too large   3.98860603569060     
-   23.5584568737362       split increased to            2  itime      949676 
-  itsplit           1
- acceleration/energy drift too large   4.27728807549769     
-   10.1715456557109       split increased to            2  itime      950231 
-  itsplit           1
- acceleration/energy drift too large   3.92637641059924     
-   10.2524801157901       split increased to            2  itime      950263 
-  itsplit           1
- acceleration/energy drift too large   3.42098521114415     
-   12.0743944273389       split increased to            2  itime      950271 
-  itsplit           1
- acceleration/energy drift too large   3.18492486653819     
-   10.5954822137461       split increased to            2  itime      950281 
-  itsplit           1
- acceleration/energy drift too large   3.70397153562021     
-   11.0172676993474       split increased to            2  itime      950284 
-  itsplit           1
- acceleration/energy drift too large   5.58077273032313     
-   17.3927930306186       split increased to            2  itime      950687 
-  itsplit           1
- acceleration/energy drift too large   2.55132115326882     
-   10.9017283575334       split increased to            2  itime      953315 
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-   10.4258299687413       split increased to            2  itime      953318 
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-   11.3004710536842       split increased to            2  itime      953342 
-  itsplit           1
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-   11.2451177373512       split increased to            2  itime      953508 
-  itsplit           1
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-   23.2318922339354       split increased to            2  itime      953920 
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-   11.7486246873905       split increased to            2  itime      954479 
-  itsplit           1
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-   15.6556362128389       split increased to            2  itime      954974 
-  itsplit           1
- acceleration/energy drift too large   4.22387881968125     
-   10.8258752307073       split increased to            2  itime      955000 
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- acceleration/energy drift too large   3.06748169242395     
-   13.6814971154041       split increased to            2  itime      955004 
-  itsplit           1
- acceleration/energy drift too large   3.92517191785240     
-   10.0060452070717       split increased to            2  itime      955006 
-  itsplit           1
- acceleration/energy drift too large   3.46021275271112     
-   12.9773209212288       split increased to            2  itime      955007 
-  itsplit           1
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-   10.0712784922621       split increased to            2  itime      955010 
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-   11.3398744716247       split increased to            2  itime      955012 
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- acceleration/energy drift too large   4.24533446225391     
-   20.9549687893139       split increased to            2  itime      955013 
-  itsplit           1
- acceleration/energy drift too large   2.76001252093567     
-   11.5575322962128       split increased to            2  itime      955025 
-  itsplit           1
- acceleration/energy drift too large   3.02780064457633     
-   10.1376635686284       split increased to            2  itime      955027 
-  itsplit           1
- acceleration/energy drift too large   4.08948021256279     
-   12.1776224927690       split increased to            2  itime      955092 
-  itsplit           1
- acceleration/energy drift too large   3.92578214091346     
-   20.6560048937315       split increased to            2  itime      955213 
-  itsplit           1
- acceleration/energy drift too large   3.42601691831455     
-   12.2270616963791       split increased to            2  itime      955233 
-  itsplit           1
- acceleration/energy drift too large   1.91349722226069     
-   10.1814623518900       split increased to            2  itime      955235 
-  itsplit           1
- acceleration/energy drift too large   3.59856228190905     
-   12.5503290145687       split increased to            2  itime      955242 
-  itsplit           1
- acceleration/energy drift too large   3.80127694235742     
-   12.6721947501416       split increased to            2  itime      955281 
-  itsplit           1
- acceleration/energy drift too large   1.67184398510667     
-   10.2845571515049       split increased to            2  itime      955307 
-  itsplit           1
- acceleration/energy drift too large   4.56317282124582     
-   10.3981546884364       split increased to            2  itime      955311 
-  itsplit           1
- acceleration/energy drift too large   3.49352304545977     
-   11.6008729576625       split increased to            2  itime      955315 
-  itsplit           1
- acceleration/energy drift too large   3.86743369703587     
-   20.8222441985814       split increased to            2  itime      955316 
-  itsplit           1
- acceleration/energy drift too large   3.94010206806121     
-   12.2873040761661       split increased to            2  itime      955318 
-  itsplit           1
- acceleration/energy drift too large   4.82355443278218     
-   10.7010581082597       split increased to            2  itime      955322 
-  itsplit           1
- acceleration/energy drift too large   4.81840589698771     
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-  itsplit           1
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-  itsplit           1
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-   33.7383726804491       split increased to            2  itime      998578 
-  itsplit           1
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-   10.4444179413082       split increased to            2  itime      998991 
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-   35.6658057678175       split increased to            2  itime      999044 
-  itsplit           1
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-  itsplit           1
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-  itsplit           1
- acceleration/energy drift too large   4.62228189937486     
-   10.1803580708205       split increased to            2  itime      999102 
-  itsplit           1
- acceleration/energy drift too large   5.32952221573717     
-   33.7506643591259       split increased to            2  itime      999106 
-  itsplit           1
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-   10.8617297504810       split increased to            2  itime      999109 
-  itsplit           1
- acceleration/energy drift too large   3.58475697430393     
-   12.6165030536017       split increased to            2  itime      999110 
-  itsplit           1
- acceleration/energy drift too large   5.14293760016738     
-   31.0793050004825       split increased to            2  itime      999111 
-  itsplit           1
- acceleration/energy drift too large   3.65566162315589     
-   12.8503709942011       split increased to            2  itime      999114 
-  itsplit           1
- acceleration/energy drift too large   4.65062246497112     
-   10.8469797904941       split increased to            2  itime      999128 
-  itsplit           1
- acceleration/energy drift too large   4.45701337905182     
-   10.6612206087527       split increased to            2  itime      999184 
-  itsplit           1
- acceleration/energy drift too large   3.33306802273031     
-   10.7195284421113       split increased to            2  itime      999985 
-  itsplit           1
-
-
-===================================  Timing  ===================================
-
-                  MD calculations setup:    5.07812E-02
-           Energy & gradient evaluation:    3.78371E+02
-                    Stochastic MD setup:    0.00000E+00
-               Stochastic MD step setup:    0.00000E+00
-                               MD steps:    4.56746E+02
-
-
-============================  End of MD calculation  ===========================
-      919423 
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-  itsplit           1
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-   13.5449141101992       split increased to            2  itime      943841 
-  itsplit           1
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-   11.1072130783928       split increased to            2  itime      944477 
-  itsplit           1
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-   10.7352394357901       split increased to            2  itime      944602 
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-  itsplit           1
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-  itsplit           2
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-   11.0645128245792       split increased to            2  itime      994655 
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-   14.7276768603016       split increased to            2  itime      997976 
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-   15.0876937034876       split increased to            2  itime      997982 
-  itsplit           1
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-   11.7313979899703       split increased to            2  itime      998260 
-  itsplit           1
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-   20.8409433160822       split increased to            2  itime      998275 
-  itsplit           1
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-   18.0069376952876       split increased to            2  itime      998279 
-  itsplit           1
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-   20.9087219483110       split increased to            2  itime      998284 
-  itsplit           1
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-   20.0516471433267       split increased to            2  itime      998286 
-  itsplit           1
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-   22.8565752282072       split increased to            2  itime      998287 
-  itsplit           1
- acceleration/energy drift too large   1.91025305225611     
-   19.8575508689701       split increased to            2  itime      998290 
-  itsplit           1
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-   15.7309626554865       split increased to            2  itime      998291 
-  itsplit           1
- acceleration/energy drift too large   4.26771478512997     
-   14.9049906185253       split increased to            2  itime      998292 
-  itsplit           1
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-   19.8753235467239       split increased to            2  itime      998293 
-  itsplit           1
- acceleration/energy drift too large   3.97578454654214     
-   17.0655746045911       split increased to            2  itime      998296 
-  itsplit           1
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-   16.3812985278919       split increased to            2  itime      998297 
-  itsplit           1
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-   10.9362999052670       split increased to            2  itime      998300 
-  itsplit           1
- acceleration/energy drift too large   2.05833557514245     
-   10.6641846687553       split increased to            2  itime      998301 
-  itsplit           1
- acceleration/energy drift too large   3.62294931105651     
-   13.0356986854377       split increased to            2  itime      998304 
-  itsplit           1
- acceleration/energy drift too large   4.08879453887817     
-   11.5107998821077       split increased to            2  itime      998306 
-  itsplit           1
- acceleration/energy drift too large   2.76029853468660     
-   19.0784105594364       split increased to            2  itime      998307 
-  itsplit           1
- acceleration/energy drift too large   2.22166768089633     
-   12.3393152628876       split increased to            2  itime      998308 
-  itsplit           1
- acceleration/energy drift too large   3.50785436328627     
-   26.4509036683921       split increased to            2  itime      998309 
-  itsplit           1
- acceleration/energy drift too large   3.45553780578226     
-   15.4036861244570       split increased to            2  itime      998311 
-  itsplit           1
- acceleration/energy drift too large   2.57654290372545     
-   12.5788868996738       split increased to            2  itime      998350 
-  itsplit           1
- acceleration/energy drift too large   3.01942286172074     
-   11.4960368099524       split increased to            2  itime      998401 
-  itsplit           1
- acceleration/energy drift too large   5.65239735307412     
-   31.1548624284074       split increased to            2  itime      998420 
-  itsplit           1
- acceleration/energy drift too large   3.72094171098944     
-   11.9461485530960       split increased to            2  itime      998477 
-  itsplit           1
- acceleration/energy drift too large   3.30011776595314     
-   14.2164314294340       split increased to            2  itime      999202 
-  itsplit           1
- acceleration/energy drift too large   5.13073101505718     
-   15.3266662661225       split increased to            2  itime      999322 
-  itsplit           1
- acceleration/energy drift too large   2.55393206324609     
-   11.5196823113289       split increased to            2  itime      999327 
-  itsplit           1
- acceleration/energy drift too large   2.92887404613181     
-   11.5549269885100       split increased to            2  itime      999340 
-  itsplit           1
- acceleration/energy drift too large   2.50097448381578     
-   10.5206272581147       split increased to            2  itime      999346 
-  itsplit           1
-
-
-===================================  Timing  ===================================
-
-                  MD calculations setup:    5.46875E-02
-           Energy & gradient evaluation:    3.81312E+02
-                    Stochastic MD setup:    0.00000E+00
-               Stochastic MD step setup:    0.00000E+00
-                               MD steps:    4.61523E+02
-
-
-============================  End of MD calculation  ===========================
-      994243 
-  itsplit           1
- acceleration/energy drift too large   3.27593022379219     
-   19.4222866185525       split increased to            2  itime      994851 
-  itsplit           1
- acceleration/energy drift too large   2.79805362328977     
-   10.7821487717745       split increased to            2  itime      996518 
-  itsplit           1
- acceleration/energy drift too large   1.88552875218723     
-   11.6253489939083       split increased to            2  itime      996554 
-  itsplit           1
- acceleration/energy drift too large   5.16416313132611     
-   16.1558190678820       split increased to            2  itime      997457 
-  itsplit           1
- acceleration/energy drift too large   4.94718203211871     
-   18.2727169696427       split increased to            2  itime      997621 
-  itsplit           1
- acceleration/energy drift too large   4.66568197839205     
-   12.9919784619232       split increased to            2  itime      997652 
-  itsplit           1
- acceleration/energy drift too large   4.48676502015352     
-   11.7993655734838       split increased to            2  itime      998259 
-  itsplit           1
- acceleration/energy drift too large   4.39737227413813     
-   14.3258880622311       split increased to            2  itime      998587 
-  itsplit           1
- acceleration/energy drift too large   5.66367050947371     
-   12.8182211386578       split increased to            2  itime      998860 
-  itsplit           1
- acceleration/energy drift too large   4.21329549900267     
-   10.8504398235820       split increased to            2  itime      999007 
-  itsplit           1
-
-
-===================================  Timing  ===================================
-
-                  MD calculations setup:    5.07812E-02
-           Energy & gradient evaluation:    3.81070E+02
-                    Stochastic MD setup:    0.00000E+00
-               Stochastic MD step setup:    0.00000E+00
-                               MD steps:    4.60305E+02
-
-
-============================  End of MD calculation  ===========================
-      959640 
-  itsplit           1
- acceleration/energy drift too large   3.82040404965530     
-   12.0393327537417       split increased to            2  itime      959738 
-  itsplit           1
- acceleration/energy drift too large   4.68312724975044     
-   15.6118341315909       split increased to            2  itime      959744 
-  itsplit           1
- acceleration/energy drift too large   4.14985653721008     
-   10.5173335969576       split increased to            2  itime      959750 
-  itsplit           1
- acceleration/energy drift too large   4.34261400632301     
-   11.2363496684023       split increased to            2  itime      959753 
-  itsplit           1
- acceleration/energy drift too large   1.90934603255691     
-   10.9562217318663       split increased to            2  itime      959758 
-  itsplit           1
- acceleration/energy drift too large   3.26091779239205     
-   21.6167254862249       split increased to            2  itime      959759 
-  itsplit           1
- acceleration/energy drift too large   3.37546780298791     
-   10.6201758170784       split increased to            2  itime      959761 
-  itsplit           1
- acceleration/energy drift too large   3.62553758060374     
-   11.6481051407230       split increased to            2  itime      959799 
-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-   13.4176178500059       split increased to            2  itime      983363 
-  itsplit           1
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-  itsplit           1
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-   18.6341191475382       split increased to            2  itime      984302 
-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-   13.7306592302805       split increased to            2  itime      984753 
-  itsplit           1
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-   10.2031382706824       split increased to            2  itime      985316 
-  itsplit           1
- acceleration/energy drift too large   1.75823730814469     
-   10.8992478831721       split increased to            2  itime      987894 
-  itsplit           1
- acceleration/energy drift too large   3.45814032879936     
-   10.9366776663892       split increased to            2  itime      989439 
-  itsplit           1
- acceleration/energy drift too large   11.8770225704197     
-   60.0475484124671       split increased to            2  itime      989631 
-  itsplit           1
- acceleration/energy drift too large   6.17837759583364     
-   12.9771601710773       split increased to            2  itime      988979 
-  itsplit           1
- acceleration/energy drift too large   5.39031329155771     
-   16.1827843510570       split increased to            2  itime      991958 
-  itsplit           1
- acceleration/energy drift too large   5.98629991767894     
-   17.2446761370458       split increased to            2  itime      991144 
-  itsplit           1
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-   10.4679651182926       split increased to            2  itime      993962 
-  itsplit           1
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-   22.5548181424639       split increased to            2  itime      994819 
-  itsplit           1
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-   10.3928460020290       split increased to            2  itime      994879 
-  itsplit           1
- acceleration/energy drift too large   15.4576134267611     
-   84.8979699554765       split increased to            2  itime      994868 
-  itsplit           1
- acceleration/energy drift too large   3.95031118248825     
-   17.9028380108018       split increased to            2  itime      995722 
-  itsplit           1
- acceleration/energy drift too large   6.29030528629601     
-   20.6469888474423       split increased to            2  itime      997373 
-  itsplit           1
- acceleration/energy drift too large   5.24732967593016     
-   13.9915631089912       split increased to            2  itime      999014 
-  itsplit           1
- acceleration/energy drift too large   12.0330770531389     
-   82.4469407692470       split increased to            2  itime      999141 
-  itsplit           1
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-   16.1986006882868       split increased to            2  itime      999550 
-  itsplit           1
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-   14.9041922379515       split increased to            2  itime      999722 
-  itsplit           1
-
-
-===================================  Timing  ===================================
-
-                  MD calculations setup:    5.07812E-02
-           Energy & gradient evaluation:    3.76781E+02
-                    Stochastic MD setup:    0.00000E+00
-               Stochastic MD step setup:    0.00000E+00
-                               MD steps:    4.55750E+02
-
-
-============================  End of MD calculation  ===========================
-      998562 
-  itsplit           1
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-   10.8299349420648       split increased to            2  itime      998747 
-  itsplit           1
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-   11.9808761787180       split increased to            2  itime      998821 
-  itsplit           1
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-   14.0314404818564       split increased to            2  itime      998837 
-  itsplit           1
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-   13.2576366691304       split increased to            2  itime      999190 
-  itsplit           1
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-   37.5567740607870       split increased to            2  itime      999529 
-  itsplit           1
- acceleration/energy drift too large   4.43082338200882     
-   15.6708837883572       split increased to            2  itime      999960 
-  itsplit           1
-
-
-===================================  Timing  ===================================
-
-                  MD calculations setup:    5.07812E-02
-           Energy & gradient evaluation:    3.75883E+02
-                    Stochastic MD setup:    0.00000E+00
-               Stochastic MD step setup:    0.00000E+00
-                               MD steps:    4.56074E+02
-
-
-============================  End of MD calculation  ===========================
-      956916 
-  itsplit           1
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-   10.6939090924120       split increased to            2  itime      957975 
-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-   10.4515728091229       split increased to            2  itime      959225 
-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-   10.3769538100085       split increased to            4  itime      959827 
-  itsplit           2
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-  itsplit           1
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-   12.4107900709873       split increased to            2  itime      985091 
-  itsplit           1
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-  itsplit           1
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-   11.4607064613564       split increased to            2  itime      986660 
-  itsplit           1
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-   10.1574922450427       split increased to            2  itime      986729 
-  itsplit           1
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-   20.5262745439878       split increased to            2  itime      987355 
-  itsplit           1
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-   10.7730814185265       split increased to            2  itime      988805 
-  itsplit           1
- acceleration/energy drift too large   5.76685045752980     
-   13.4697329875016       split increased to            2  itime      990179 
-  itsplit           1
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-   10.0354983726618       split increased to            2  itime      991986 
-  itsplit           1
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-   16.7161093177514       split increased to            2  itime      992447 
-  itsplit           1
- acceleration/energy drift too large   8.43088297136978     
-   24.8092834652278       split increased to            2  itime      994338 
-  itsplit           1
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-   19.7629412273572       split increased to            2  itime      995089 
-  itsplit           1
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-   24.7915785751132       split increased to            2  itime      995374 
-  itsplit           1
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-   13.5625949967709       split increased to            2  itime      995538 
-  itsplit           1
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-   10.0738749365881       split increased to            2  itime      995540 
-  itsplit           1
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-   15.6681365356283       split increased to            2  itime      995541 
-  itsplit           1
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-   11.4263377093847       split increased to            2  itime      995544 
-  itsplit           1
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-   11.3918701767145       split increased to            2  itime      995545 
-  itsplit           1
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-   12.8965653988812       split increased to            2  itime      995550 
-  itsplit           1
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-   13.4176671876097       split increased to            2  itime      995552 
-  itsplit           1
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-   15.5405297975629       split increased to            2  itime      995556 
-  itsplit           1
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-   21.2327648086682       split increased to            2  itime      995558 
-  itsplit           1
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-   25.1074421358227       split increased to            2  itime      995559 
-  itsplit           1
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-   12.8549108410194       split increased to            2  itime      995562 
-  itsplit           1
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-   19.4341262213182       split increased to            2  itime      995563 
-  itsplit           1
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-   15.5815660254538       split increased to            2  itime      995564 
-  itsplit           1
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-   28.2773223723572       split increased to            2  itime      995565 
-  itsplit           1
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-   11.0950259022612       split increased to            2  itime      995567 
-  itsplit           1
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-   15.1292637188783       split increased to            2  itime      995570 
-  itsplit           1
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-   10.1192049102221       split increased to            2  itime      995572 
-  itsplit           1
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-   11.7169553811374       split increased to            2  itime      995573 
-  itsplit           1
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-   16.4570119788333       split increased to            2  itime      995576 
-  itsplit           1
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-   16.6965084120121       split increased to            2  itime      995578 
-  itsplit           1
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-   19.6768544237427       split increased to            2  itime      995579 
-  itsplit           1
- acceleration/energy drift too large   4.49264720761182     
-   19.9401871632894       split increased to            2  itime      995582 
-  itsplit           1
- acceleration/energy drift too large   2.90168568039720     
-   15.6646372567353       split increased to            2  itime      995583 
-  itsplit           1
- acceleration/energy drift too large   2.60400528601768     
-   13.7524489980507       split increased to            2  itime      995584 
-  itsplit           1
- acceleration/energy drift too large   4.32686416170306     
-   24.2729305814572       split increased to            2  itime      995585 
-  itsplit           1
- acceleration/energy drift too large   3.85136157447178     
-   11.6493359426915       split increased to            2  itime      995588 
-  itsplit           1
- acceleration/energy drift too large   2.49093070227004     
-   16.7469418218695       split increased to            2  itime      995589 
-  itsplit           1
- acceleration/energy drift too large   4.47809951242449     
-   15.2052919490160       split increased to            2  itime      995594 
-  itsplit           1
- acceleration/energy drift too large   3.41879975313847     
-   19.7987197162088       split increased to            2  itime      995596 
-  itsplit           1
- acceleration/energy drift too large   3.81479393857418     
-   15.5331845815650       split increased to            2  itime      995597 
-  itsplit           1
- acceleration/energy drift too large   3.17665924544766     
-   10.7274982562178       split increased to            2  itime      995598 
-  itsplit           1
- acceleration/energy drift too large   2.97660198766684     
-   17.9849867028247       split increased to            2  itime      995599 
-  itsplit           1
- acceleration/energy drift too large   4.11101706081995     
-   12.1844691918071       split increased to            2  itime      995602 
-  itsplit           1
- acceleration/energy drift too large   2.71911053974847     
-   23.3173356128113       split increased to            2  itime      995603 
-  itsplit           1
- acceleration/energy drift too large   2.74387618669257     
-   10.3054416219875       split increased to            2  itime      995605 
-  itsplit           1
- acceleration/energy drift too large   4.74242680529940     
-   13.2739135247057       split increased to            2  itime      995616 
-  itsplit           1
- acceleration/energy drift too large   2.66276186604910     
-   11.5247985426541       split increased to            2  itime      995639 
-  itsplit           1
- acceleration/energy drift too large   4.38593388872484     
-   24.6829281538909       split increased to            2  itime      995824 
-  itsplit           1
- acceleration/energy drift too large   3.57055448077953     
-   14.9562956194191       split increased to            2  itime      995843 
-  itsplit           1
- acceleration/energy drift too large   3.08336188090469     
-   14.3350571396723       split increased to            2  itime      996419 
-  itsplit           1
- acceleration/energy drift too large   3.35802820251588     
-   13.7064706574653       split increased to            2  itime      997153 
-  itsplit           1
- acceleration/energy drift too large   3.83015385026176     
-   12.5082257119764       split increased to            2  itime      997423 
-  itsplit           1
- acceleration/energy drift too large   6.03659241972465     
-   11.2352246495741       split increased to            2  itime      997893 
-  itsplit           1
- acceleration/energy drift too large   5.00480333351284     
-   28.2221920551452       split increased to            2  itime      998320 
-  itsplit           1
- acceleration/energy drift too large   4.89565591573209     
-   16.5923337045410       split increased to            2  itime      998806 
-  itsplit           1
- acceleration/energy drift too large   4.77777271829654     
-   31.9941548665554       split increased to            2  itime      998828 
-  itsplit           1
-
-
-===================================  Timing  ===================================
-
-                  MD calculations setup:    4.29688E-02
-           Energy & gradient evaluation:    3.76379E+02
-                    Stochastic MD setup:    0.00000E+00
-               Stochastic MD step setup:    0.00000E+00
-                               MD steps:    4.55000E+02
-
-
-============================  End of MD calculation  ===========================