[CP2K-user] QMMM failed with "GEOMETRY wrong or EMAX_SPLINE too small" for biological system

[Chunli Yan]

Hi, All,

I am trying to run QMMM for a biological system but it failed with 
"GEOMETRY wrong or EMAX_SPLINE too small". 

I initially equilibrated the system with AMBER and the use amber restart 
file as CP2K input.
I tested one smaller system with one single ligand and water and ran QMMM 
without any problems. Next I added protein in and got error. In output 
file, the temperature increased significantly:

        52           26.000000       134.994010691       308.845921463      
-620.883362127      -515.991170102         1.421694168

        53           26.500000       136.198625575       311.601898501      
-622.285455145      -515.924339899         1.412291302

        54           27.000000       136.290108383       311.811197357      
-622.462969161      -515.893188033         1.714823559

        55           27.500000       135.611906441       310.259573676      
-621.851450114      -515.931235330         1.417753235

        56           28.000000       133.562253722       305.570277616      
-619.920690511      -515.972507035         1.391936126

        57           28.500000       129.819934473       297.008416013      
-616.127058190      -515.934012311         1.390911349

        58           29.000000       125.254991338       286.564515118      
-611.128239538      -515.820834323         2.726169851

        59           29.500000       121.316516794       277.553879804      
-606.662666350      -515.726554543         1.390776064

        60           30.000000       119.290271740       272.918136949      
-604.166069317      -515.722804147         1.435275192

        61           30.500000       119.241837587       272.807326917      
-603.713708144      -515.768898444         1.549555129

        62           31.000000       121.059153310       276.965070999      
-604.749780889      -515.480627767         1.801347500

        63           31.500000       122.824862554       281.004747247      
-605.222949068      -514.630212721         1.892278190

        64           32.000000       124.616825128       285.104487150      
-606.845934597      -514.734455043         2.191729482

        65           32.500000       129.051473498       295.250293287      
-611.122679901      -514.338862933         2.126564986

        66           33.000000       132.736737068       303.681620109      
-611.780334831      -511.006919582         2.750963545

        67           33.500000       141.055818420       322.714422622      
-619.650267075      -509.896438418         2.076842013

        68           34.000000       239.889186867       548.830252448      
-626.489392801      -414.559768541         2.174783799

        69           34.500000       487.295426990      1114.858388180      
-616.335136497      -144.814639630         2.882597924

        70           35.000000      1184.655741056      2710.313532345      
-567.424993770       637.045439057         2.888512668

Can anyone take a look at my input and find what problems in it? All the 
input file are attached.

Thanks,

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