possible FAILURE:  check mdout.dif
/data/maria.mirza/amber11/test/ncsu/smd
103,238c103
<  NCSU :  *  *  *  *  *  *  *  *  S T E E R E D  M.D.  *  *  *  *  *  *  *  *  *
<  NCSU :
<  NCSU : output_file = smd.txt
<  NCSU : output_freq = 1 (0.002 ps)
<  NCSU :
<  NCSU : CV #1
<  NCSU :
<  NCSU :  <> path = (6.231, 5.000)
<  NCSU :  <> path_mode = SPLINE
<  NCSU :  <> harm = (0.000, 10.000, 20.000, 30.000,
<  NCSU :      40.000, 50.000, 50.000, 50.000, 50.000)
<  NCSU :  <> harm_mode = SPLINE
<  NCSU :
<  NCSU :   type = 'MULTI_RMSD'
<  NCSU : <> group <> #1:
<  NCSU : atoms = (1 [N], 5 [CA], 8 [C], 10 [N], 12 [CA],
<  NCSU :    29 [C], 31 [N], 33 [CA], 41 [C], 43 [N],
<  NCSU :    53 [CA], 55 [C], 57 [N], 59 [CA], 70 [C],
<  NCSU :    72 [N], 74 [CA], 84 [C], 86 [N], 88 [CA],
<  NCSU :    91 [C], 93 [N], 95 [CA], 105 [C], 107 [N],
<  NCSU :    109 [CA], 129 [C], 131 [N], 133 [CA], 136 [C])
<  NCSU : reference coordinates :
<  NCSU :        1 :   -0.29,    4.03,  -17.15
<  NCSU :        5 :    0.47,    4.46,  -16.54
<  NCSU :        8 :    1.93,    4.40,  -16.85
<  NCSU :       10 :    2.78,    4.75,  -16.00
<  NCSU :       12 :    4.24,    4.79,  -16.12
<  NCSU :       29 :    4.93,    4.19,  -14.90
<  NCSU :       31 :    6.13,    3.68,  -15.06
<  NCSU :       33 :    6.94,    3.05,  -14.02
<  NCSU :       41 :    8.38,    3.58,  -14.03
<  NCSU :       43 :    8.73,    4.54,  -13.17
<  NCSU :       53 :   10.07,    5.08,  -13.08
<  NCSU :       55 :   11.16,    4.09,  -12.71
<  NCSU :       57 :   10.86,    2.98,  -12.09
<  NCSU :       59 :   11.82,    1.94,  -11.73
<  NCSU :       70 :   12.35,    1.16,  -12.92
<  NCSU :       72 :   11.67,    1.15,  -14.03
<  NCSU :       74 :   12.09,    0.51,  -15.29
<  NCSU :       84 :   12.13,    1.46,  -16.47
<  NCSU :       86 :   11.48,    2.61,  -16.39
<  NCSU :       88 :   11.36,    3.58,  -17.46
<  NCSU :       91 :   10.38,    3.19,  -18.54
<  NCSU :       93 :    9.30,    2.52,  -18.22
<  NCSU :       95 :    8.35,    1.93,  -19.17
<  NCSU :      105 :    6.91,    2.35,  -18.92
<  NCSU :      107 :    6.06,    2.25,  -19.92
<  NCSU :      109 :    4.66,    2.61,  -19.91
<  NCSU :      129 :    3.76,    1.41,  -19.92
<  NCSU :      131 :    2.69,    1.45,  -19.46
<  NCSU :      133 :    1.69,    0.44,  -19.40
<  NCSU :      136 :    0.61,    0.77,  -18.87
<  NCSU :
<  NCSU :  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *
<  ---------------------------------------------------
<  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
<  using   5000. points per unit in tabled values
<  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
<  ---------------------------------------------------
<  NSTEP =        5   TIME(PS) =       0.01  TEMP(K) =   302.6  PRESS =     0.
<  Etot   =     -8321.484  EKtot   =      1914.181  EPtot      =    -10235.665
<  BOND   =        19.073  ANGLE   =        63.592  DIHED      =        72.696
<  1-4 NB =        31.932  1-4 EEL =       541.000  VDWAALS    =      1297.273
<  EELEC  =    -12261.233  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       10   TIME(PS) =       0.02  TEMP(K) =   303.1  PRESS =     0.
<  Etot   =     -8329.346  EKtot   =      1917.153  EPtot      =    -10246.499
<  BOND   =        25.270  ANGLE   =        68.103  DIHED      =        73.105
<  1-4 NB =        34.018  1-4 EEL =       541.646  VDWAALS    =      1326.260
<  EELEC  =    -12314.903  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       15   TIME(PS) =       0.03  TEMP(K) =   297.2  PRESS =     0.
<  Etot   =     -8320.093  EKtot   =      1879.646  EPtot      =    -10199.740
<  BOND   =        25.714  ANGLE   =        67.693  DIHED      =        76.294
<  1-4 NB =        31.498  1-4 EEL =       535.070  VDWAALS    =      1359.514
<  EELEC  =    -12295.524  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       20   TIME(PS) =       0.04  TEMP(K) =   299.1  PRESS =     0.
<  Etot   =     -8311.974  EKtot   =      1891.986  EPtot      =    -10203.960
<  BOND   =        32.814  ANGLE   =        68.224  DIHED      =        72.902
<  1-4 NB =        28.418  1-4 EEL =       536.508  VDWAALS    =      1387.057
<  EELEC  =    -12329.884  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       25   TIME(PS) =       0.05  TEMP(K) =   301.7  PRESS =     0.
<  Etot   =     -8313.697  EKtot   =      1908.548  EPtot      =    -10222.246
<  BOND   =        35.406  ANGLE   =        70.794  DIHED      =        73.449
<  1-4 NB =        28.956  1-4 EEL =       539.144  VDWAALS    =      1406.785
<  EELEC  =    -12376.783  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       30   TIME(PS) =       0.06  TEMP(K) =   307.8  PRESS =     0.
<  Etot   =     -8308.410  EKtot   =      1947.056  EPtot      =    -10255.467
<  BOND   =        32.447  ANGLE   =        64.351  DIHED      =        74.405
<  1-4 NB =        30.346  1-4 EEL =       535.080  VDWAALS    =      1408.068
<  EELEC  =    -12400.167  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       35   TIME(PS) =       0.07  TEMP(K) =   296.0  PRESS =     0.
<  Etot   =     -8312.175  EKtot   =      1872.148  EPtot      =    -10184.323
<  BOND   =        23.620  ANGLE   =        70.461  DIHED      =        73.453
<  1-4 NB =        30.418  1-4 EEL =       532.167  VDWAALS    =      1412.069
<  EELEC  =    -12326.513  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       40   TIME(PS) =       0.08  TEMP(K) =   300.1  PRESS =     0.
<  Etot   =     -8315.722  EKtot   =      1898.261  EPtot      =    -10213.983
<  BOND   =        27.271  ANGLE   =        63.010  DIHED      =        74.567
<  1-4 NB =        35.060  1-4 EEL =       532.736  VDWAALS    =      1410.915
<  EELEC  =    -12357.545  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       45   TIME(PS) =       0.09  TEMP(K) =   299.0  PRESS =     0.
<  Etot   =     -8319.835  EKtot   =      1891.206  EPtot      =    -10211.041
<  BOND   =        28.195  ANGLE   =        58.952  DIHED      =        74.489
<  1-4 NB =        36.331  1-4 EEL =       535.683  VDWAALS    =      1407.683
<  EELEC  =    -12352.377  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       50   TIME(PS) =       0.10  TEMP(K) =   305.2  PRESS =     0.
<  Etot   =     -8321.773  EKtot   =      1930.709  EPtot      =    -10252.483
<  BOND   =        22.445  ANGLE   =        69.872  DIHED      =        71.349
<  1-4 NB =        36.237  1-4 EEL =       538.154  VDWAALS    =      1393.610
<  EELEC  =    -12384.152  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<       A V E R A G E S   O V E R      50 S T E P S
<  NSTEP =       50   TIME(PS) =       0.10  TEMP(K) =   300.6  PRESS =     0.
<  Etot   =     -8317.155  EKtot   =      1901.420  EPtot      =    -10218.575
<  BOND   =        28.736  ANGLE   =        67.445  DIHED      =        73.769
<  1-4 NB =        32.212  1-4 EEL =       536.834  VDWAALS    =      1376.174
<  EELEC  =    -12333.749  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<       R M S  F L U C T U A T I O N S
<  NSTEP =       50   TIME(PS) =       0.10  TEMP(K) =     3.2  PRESS =     0.
<  Etot   =         6.819  EKtot   =        20.478  EPtot      =        20.568
<  BOND   =         4.595  ANGLE   =         4.127  DIHED      =         1.957
<  1-4 NB =         2.612  1-4 EEL =         3.259  VDWAALS    =        43.525
<  EELEC  =        42.433  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
< --------------------------------------------------------------------------------
<    5.  TIMINGS
< --------------------------------------------------------------------------------
---
>  ** NCSU-Error ** : expected list value for key 'i', got '<EMPTY>' instead
---------------------------------------
possible FAILURE:  check smd.txt.dif
/data/maria.mirza/amber11/test/ncsu/smd
1,56d0
< #
< # MD time (ps), CV, handle_position, spring_constant, work
< #
<       0.       6.2315682       6.2315682       0.       0.
<       0.002       6.2348041       6.2301100       0.4710400       0.0000068
<       0.004       6.2380460       6.2258143       1.7203200       0.0001502
<       0.006       6.2414006       6.2187993       3.5020800       0.0009567
<       0.008       6.2447542       6.2091832       5.5705600       0.0035986
<       0.010       6.2482556       6.1970843       7.6800000       0.0099365
<       0.012       6.2517789       6.1826207       9.5846400       0.0221270
<       0.014       6.2552896       6.1659108      11.2000000       0.0424810
<       0.016       6.2585766       6.1470727      12.8000000       0.0752996
<       0.018       6.2614603       6.1262247      14.4000000       0.1251078
<       0.020       6.2635324       6.1034851      16.0000000       0.1968568
<       0.022       6.2647066       6.0789719      17.6000000       0.2959066
<       0.024       6.2649343       6.0528036      19.2000000       0.4279681
<       0.026       6.2643008       6.0250982      20.8000000       0.5990860
<       0.028       6.2633488       5.9959741      22.4000000       0.8159447
<       0.030       6.2625146       5.9655494      24.0000000       1.0860257
<       0.032       6.2619672       5.9339425      25.6000000       1.4174487
<       0.034       6.2619709       5.9012714      27.2000000       1.8189766
<       0.036       6.2623477       5.8676545      28.8000000       2.2995752
<       0.038       6.2627737       5.8332100      30.4000000       2.8678641
<       0.040       6.2633554       5.7980562      32.0000000       3.5323127
<       0.042       6.2640303       5.7623111      33.6000000       4.3010953
<       0.044       6.2649040       5.7260932      35.2000000       5.1820834
<       0.046       6.2660473       5.6895205      36.8000000       6.1827769
<       0.048       6.2673634       5.6527114      38.4000000       7.3098850
<       0.050       6.2689229       5.6157841      40.0000000       8.5693221
<       0.052       6.2704476       5.5788567      41.7075200       9.9926235
<       0.054       6.2719883       5.5420476      43.5481600      11.5988894
<       0.056       6.2731156       5.5054750      45.3990400      13.3627845
<       0.058       6.2736219       5.4692570      47.1372800      15.2428206
<       0.060       6.2733562       5.4335120      48.6400000      17.1805232
<       0.062       6.2723088       5.3983581      49.7843200      19.1003075
<       0.064       6.2706654       5.3639136      50.4646400      20.9173815
<       0.066       6.2685679       5.3302967      50.7257600      22.6014462
<       0.068       6.2663943       5.2976257      50.6899200      24.1642946
<       0.070       6.2641845       5.2660187      50.4800000      25.6320744
<       0.072       6.2622712       5.2355940      50.2188800      27.0452917
<       0.074       6.2607601       5.2064699      50.0294400      28.4588910
<       0.076       6.2593363       5.1787645      50.0000000      29.9208112
<       0.078       6.2581160       5.1525962      50.0000000      31.3509721
<       0.080       6.2570812       5.1280830      50.0000000      32.7203480
<       0.082       6.2559396       5.1053434      50.0000000      34.0162789
<       0.084       6.2544557       5.0844954      50.0000000      35.2257522
<       0.086       6.2525421       5.0656573      50.0000000      36.3357124
<       0.088       6.2502700       5.0489474      50.0000000      37.3333811
<       0.090       6.2474976       5.0344839      50.0000000      38.2063771
<       0.092       6.2443438       5.0223849      50.0000000      38.9428910
<       0.094       6.2408099       5.0127689      50.0000000      39.5318761
<       0.096       6.2372871       5.0057538      50.0000000      39.9632248
<       0.098       6.2339445       5.0014581      50.0000000      40.2278426
< #
< # <> total work done:    40.227842642
< #
---------------------------------------
possible FAILURE:  check mdout.dif
/data/maria.mirza/amber11/test/ncsu/pmd
103,231c103
<  NCSU : ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ P I N N E D  M.D. ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~
<  NCSU :
<  NCSU : output_file = pmd.txt
<  NCSU : output_freq = 1 (0.002 ps)
<  NCSU :
<  NCSU : CV #1 << anchor : position = 6.00000, strength = 10.00000 >>
<  NCSU :   type = 'MULTI_RMSD'
<  NCSU : <> group <> #1:
<  NCSU : atoms = (1 [N], 5 [CA], 8 [C], 10 [N], 12 [CA],
<  NCSU :    29 [C], 31 [N], 33 [CA], 41 [C], 43 [N],
<  NCSU :    53 [CA], 55 [C], 57 [N], 59 [CA], 70 [C],
<  NCSU :    72 [N], 74 [CA], 84 [C], 86 [N], 88 [CA],
<  NCSU :    91 [C], 93 [N], 95 [CA], 105 [C], 107 [N],
<  NCSU :    109 [CA], 129 [C], 131 [N], 133 [CA], 136 [C])
<  NCSU : reference coordinates :
<  NCSU :        1 :   -0.29,    4.03,  -17.15
<  NCSU :        5 :    0.47,    4.46,  -16.54
<  NCSU :        8 :    1.93,    4.40,  -16.85
<  NCSU :       10 :    2.78,    4.75,  -16.00
<  NCSU :       12 :    4.24,    4.79,  -16.12
<  NCSU :       29 :    4.93,    4.19,  -14.90
<  NCSU :       31 :    6.13,    3.68,  -15.06
<  NCSU :       33 :    6.94,    3.05,  -14.02
<  NCSU :       41 :    8.38,    3.58,  -14.03
<  NCSU :       43 :    8.73,    4.54,  -13.17
<  NCSU :       53 :   10.07,    5.08,  -13.08
<  NCSU :       55 :   11.16,    4.09,  -12.71
<  NCSU :       57 :   10.86,    2.98,  -12.09
<  NCSU :       59 :   11.82,    1.94,  -11.73
<  NCSU :       70 :   12.35,    1.16,  -12.92
<  NCSU :       72 :   11.67,    1.15,  -14.03
<  NCSU :       74 :   12.09,    0.51,  -15.29
<  NCSU :       84 :   12.13,    1.46,  -16.47
<  NCSU :       86 :   11.48,    2.61,  -16.39
<  NCSU :       88 :   11.36,    3.58,  -17.46
<  NCSU :       91 :   10.38,    3.19,  -18.54
<  NCSU :       93 :    9.30,    2.52,  -18.22
<  NCSU :       95 :    8.35,    1.93,  -19.17
<  NCSU :      105 :    6.91,    2.35,  -18.92
<  NCSU :      107 :    6.06,    2.25,  -19.92
<  NCSU :      109 :    4.66,    2.61,  -19.91
<  NCSU :      129 :    3.76,    1.41,  -19.92
<  NCSU :      131 :    2.69,    1.45,  -19.46
<  NCSU :      133 :    1.69,    0.44,  -19.40
<  NCSU :      136 :    0.61,    0.77,  -18.87
<  NCSU :
<  NCSU : ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~ ~~
<  ---------------------------------------------------
<  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
<  using   5000. points per unit in tabled values
<  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
<  ---------------------------------------------------
<  NSTEP =        5   TIME(PS) =       0.01  TEMP(K) =   302.6  PRESS =     0.
<  Etot   =     -8321.518  EKtot   =      1914.146  EPtot      =    -10235.665
<  BOND   =        19.066  ANGLE   =        63.597  DIHED      =        72.694
<  1-4 NB =        31.933  1-4 EEL =       541.008  VDWAALS    =      1297.272
<  EELEC  =    -12261.238  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       10   TIME(PS) =       0.02  TEMP(K) =   303.1  PRESS =     0.
<  Etot   =     -8329.410  EKtot   =      1917.121  EPtot      =    -10246.532
<  BOND   =        25.239  ANGLE   =        68.081  DIHED      =        73.111
<  1-4 NB =        34.021  1-4 EEL =       541.682  VDWAALS    =      1326.258
<  EELEC  =    -12314.926  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       15   TIME(PS) =       0.03  TEMP(K) =   297.2  PRESS =     0.
<  Etot   =     -8320.163  EKtot   =      1879.592  EPtot      =    -10199.756
<  BOND   =        25.701  ANGLE   =        67.655  DIHED      =        76.300
<  1-4 NB =        31.510  1-4 EEL =       535.120  VDWAALS    =      1359.512
<  EELEC  =    -12295.558  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       20   TIME(PS) =       0.04  TEMP(K) =   299.1  PRESS =     0.
<  Etot   =     -8312.045  EKtot   =      1891.970  EPtot      =    -10204.016
<  BOND   =        32.790  ANGLE   =        68.190  DIHED      =        72.905
<  1-4 NB =        28.426  1-4 EEL =       536.529  VDWAALS    =      1387.049
<  EELEC  =    -12329.907  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       25   TIME(PS) =       0.05  TEMP(K) =   301.7  PRESS =     0.
<  Etot   =     -8313.699  EKtot   =      1908.613  EPtot      =    -10222.312
<  BOND   =        35.390  ANGLE   =        70.794  DIHED      =        73.473
<  1-4 NB =        28.933  1-4 EEL =       539.046  VDWAALS    =      1406.802
<  EELEC  =    -12376.752  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       30   TIME(PS) =       0.06  TEMP(K) =   307.8  PRESS =     0.
<  Etot   =     -8308.264  EKtot   =      1947.081  EPtot      =    -10255.345
<  BOND   =        32.769  ANGLE   =        64.371  DIHED      =        74.423
<  1-4 NB =        30.255  1-4 EEL =       534.720  VDWAALS    =      1408.105
<  EELEC  =    -12399.991  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       35   TIME(PS) =       0.07  TEMP(K) =   295.9  PRESS =     0.
<  Etot   =     -8312.460  EKtot   =      1871.922  EPtot      =    -10184.382
<  BOND   =        23.704  ANGLE   =        70.796  DIHED      =        73.511
<  1-4 NB =        30.205  1-4 EEL =       531.380  VDWAALS    =      1412.158
<  EELEC  =    -12326.138  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       40   TIME(PS) =       0.08  TEMP(K) =   300.0  PRESS =     0.
<  Etot   =     -8316.436  EKtot   =      1897.677  EPtot      =    -10214.113
<  BOND   =        27.547  ANGLE   =        63.410  DIHED      =        74.681
<  1-4 NB =        34.627  1-4 EEL =       531.296  VDWAALS    =      1411.070
<  EELEC  =    -12356.748  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       45   TIME(PS) =       0.09  TEMP(K) =   298.9  PRESS =     0.
<  Etot   =     -8320.814  EKtot   =      1890.491  EPtot      =    -10211.305
<  BOND   =        28.980  ANGLE   =        59.062  DIHED      =        74.581
<  1-4 NB =        35.651  1-4 EEL =       533.488  VDWAALS    =      1407.950
<  EELEC  =    -12351.019  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       50   TIME(PS) =       0.10  TEMP(K) =   305.2  PRESS =     0.
<  Etot   =     -8323.558  EKtot   =      1930.495  EPtot      =    -10254.053
<  BOND   =        22.605  ANGLE   =        69.799  DIHED      =        71.611
<  1-4 NB =        35.212  1-4 EEL =       535.279  VDWAALS    =      1393.425
<  EELEC  =    -12381.986  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<       A V E R A G E S   O V E R      50 S T E P S
<  NSTEP =       50   TIME(PS) =       0.10  TEMP(K) =   300.6  PRESS =     0.
<  Etot   =     -8317.459  EKtot   =      1901.250  EPtot      =    -10218.709
<  BOND   =        28.897  ANGLE   =        67.515  DIHED      =        73.817
<  1-4 NB =        32.014  1-4 EEL =       536.190  VDWAALS    =      1376.216
<  EELEC  =    -12333.361  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<       R M S  F L U C T U A T I O N S
<  NSTEP =       50   TIME(PS) =       0.10  TEMP(K) =     3.2  PRESS =     0.
<  Etot   =         6.879  EKtot   =        20.551  EPtot      =        20.601
<  BOND   =         4.599  ANGLE   =         4.105  DIHED      =         1.952
<  1-4 NB =         2.411  1-4 EEL =         3.676  VDWAALS    =        43.564
<  EELEC  =        42.185  EHBOND  =         0.  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
< --------------------------------------------------------------------------------
<    5.  TIMINGS
< --------------------------------------------------------------------------------
---
>  ** NCSU-Error ** : expected list value for key 'i', got '<EMPTY>' instead
---------------------------------------
possible FAILURE:  check pmd.txt.dif
/data/maria.mirza/amber11/test/ncsu/pmd
1,55d0
< # = NCSU%PMD ==================================================================
< #   << anchor(1) : position = 6.00000, strength = 10.00000 >>
< # -----------------------------------------------------------------------------
< # MD time (ps), CV(1:1)
< # =============================================================================
<       0.       6.2315682
<       0.002       6.2347940
<       0.004       6.2380163
<       0.006       6.2413428
<       0.008       6.2446613
<       0.010       6.2481220
<       0.012       6.2516006
<       0.014       6.2550639
<       0.016       6.2583022
<       0.018       6.2611371
<       0.020       6.2631620
<       0.022       6.2642928
<       0.024       6.2644832
<       0.026       6.2638217
<       0.028       6.2628538
<       0.030       6.2620193
<       0.032       6.2614905
<       0.034       6.2615353
<       0.036       6.2619796
<       0.038       6.2625035
<       0.040       6.2632176
<       0.042       6.2640639
<       0.044       6.2651523
<       0.046       6.2665584
<       0.048       6.2681902
<       0.050       6.2701233
<       0.052       6.2720848
<       0.054       6.2741316
<       0.056       6.2758406
<       0.058       6.2770110
<       0.060       6.2774978
<       0.062       6.2772963
<       0.064       6.2765949
<       0.066       6.2755364
<       0.068       6.2744975
<       0.070       6.2735161
<       0.072       6.2729217
<       0.074       6.2728166
<       0.076       6.2728828
<       0.078       6.2732327
<       0.080       6.2738428
<       0.082       6.2744153
<       0.084       6.2747092
<       0.086       6.2746341
<       0.088       6.2742629
<       0.090       6.2734620
<       0.092       6.2723595
<       0.094       6.2709609
<       0.096       6.2696511
<       0.098       6.2685841
---------------------------------------
possible FAILURE:  check mdout.dif
/data/maria.mirza/amber11/test/ncsu/smd2
83,191c83
<  NCSU :  *  *  *  *  *  *  *  *  S T E E R E D  M.D.  *  *  *  *  *  *  *  *  *
<  NCSU :
<  NCSU : output_file = work.txt
<  NCSU : output_freq = 1 (0.002 ps)
<  NCSU :
<  NCSU : CV #1
<  NCSU :
<  NCSU :  <> path = (-5.000, -4.000, -4.000, -5.000)
<  NCSU :  <> path_mode = LINES
<  NCSU :  <> harm = (100.000)
<  NCSU :  <> harm_mode = SPLINE
<  NCSU :
<  NCSU :   type = 'COS_OF_DIHEDRAL'
<  NCSU :         2 [CH3] ==> 5 [C] ==> 7 [N] ==> 17 [CA]
<  NCSU :         17 [CA] ==> 19 [C] ==> 21 [N] ==> 31 [CA]
<  NCSU :         31 [CA] ==> 33 [C] ==> 35 [N] ==> 45 [CA]
<  NCSU :         45 [CA] ==> 47 [C] ==> 49 [N] ==> 59 [CA]
<  NCSU :         59 [CA] ==> 61 [C] ==> 63 [N] ==> 73 [CA]
<  NCSU :
<  NCSU :  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *  *
<  NSTEP =       50   TIME(PS) =       0.10  TEMP(K) =   275.9  PRESS =     0.
<  Etot   =       167.498  EKtot   =        55.931  EPtot      =       111.566
<  BOND   =        15.856  ANGLE   =        52.262  DIHED      =        86.866
<  1-4 NB =        16.204  1-4 EEL =       287.957  VDWAALS    =       -10.942
<  EELEC  =      -291.170  EGB     =       -49.056  RESTRAINT  =         0.
<  ESURF=         3.587
<  ------------------------------------------------------------------------------
<  NSTEP =      100   TIME(PS) =       0.20  TEMP(K) =   288.4  PRESS =     0.
<  Etot   =       170.703  EKtot   =        58.466  EPtot      =       112.237
<  BOND   =        14.479  ANGLE   =        60.040  DIHED      =        85.796
<  1-4 NB =        14.142  1-4 EEL =       282.783  VDWAALS    =       -11.363
<  EELEC  =      -290.034  EGB     =       -47.146  RESTRAINT  =         0.
<  ESURF=         3.538
<  ------------------------------------------------------------------------------
<  NSTEP =      150   TIME(PS) =       0.30  TEMP(K) =   289.6  PRESS =     0.
<  Etot   =       177.409  EKtot   =        58.700  EPtot      =       118.709
<  BOND   =        13.954  ANGLE   =        52.996  DIHED      =       105.015
<  1-4 NB =        12.674  1-4 EEL =       282.421  VDWAALS    =       -15.502
<  EELEC  =      -290.691  EGB     =       -45.679  RESTRAINT  =         0.
<  ESURF=         3.520
<  ------------------------------------------------------------------------------
<  NSTEP =      200   TIME(PS) =       0.40  TEMP(K) =   302.8  PRESS =     0.
<  Etot   =       180.930  EKtot   =        61.392  EPtot      =       119.537
<  BOND   =        16.571  ANGLE   =        47.313  DIHED      =       107.480
<  1-4 NB =        14.898  1-4 EEL =       286.369  VDWAALS    =       -16.985
<  EELEC  =      -293.655  EGB     =       -45.948  RESTRAINT  =         0.
<  ESURF=         3.492
<  ------------------------------------------------------------------------------
<  NSTEP =      250   TIME(PS) =       0.50  TEMP(K) =   260.8  PRESS =     0.
<  Etot   =       187.155  EKtot   =        52.878  EPtot      =       134.277
<  BOND   =        17.106  ANGLE   =        62.240  DIHED      =       104.764
<  1-4 NB =        15.097  1-4 EEL =       289.554  VDWAALS    =       -16.770
<  EELEC  =      -297.155  EGB     =       -44.072  RESTRAINT  =         0.
<  ESURF=         3.511
<  ------------------------------------------------------------------------------
<  NSTEP =      300   TIME(PS) =       0.60  TEMP(K) =   282.2  PRESS =     0.
<  Etot   =       184.470  EKtot   =        57.203  EPtot      =       127.267
<  BOND   =        17.274  ANGLE   =        55.576  DIHED      =       107.242
<  1-4 NB =        12.291  1-4 EEL =       286.031  VDWAALS    =       -15.517
<  EELEC  =      -294.772  EGB     =       -44.363  RESTRAINT  =         0.
<  ESURF=         3.504
<  ------------------------------------------------------------------------------
<  NSTEP =      350   TIME(PS) =       0.70  TEMP(K) =   330.8  PRESS =     0.
<  Etot   =       182.398  EKtot   =        67.051  EPtot      =       115.347
<  BOND   =        12.971  ANGLE   =        51.792  DIHED      =       101.159
<  1-4 NB =        13.200  1-4 EEL =       285.457  VDWAALS    =       -15.741
<  EELEC  =      -293.399  EGB     =       -43.655  RESTRAINT  =         0.
<  ESURF=         3.562
<  ------------------------------------------------------------------------------
<  NSTEP =      400   TIME(PS) =       0.80  TEMP(K) =   306.1  PRESS =     0.
<  Etot   =       179.599  EKtot   =        62.049  EPtot      =       117.549
<  BOND   =        17.318  ANGLE   =        50.092  DIHED      =       100.902
<  1-4 NB =        14.356  1-4 EEL =       283.526  VDWAALS    =       -14.944
<  EELEC  =      -294.697  EGB     =       -42.557  RESTRAINT  =         0.
<  ESURF=         3.552
<  ------------------------------------------------------------------------------
<  NSTEP =      450   TIME(PS) =       0.90  TEMP(K) =   278.2  PRESS =     0.
<  Etot   =       170.908  EKtot   =        56.406  EPtot      =       114.502
<  BOND   =        19.960  ANGLE   =        61.731  DIHED      =        83.146
<  1-4 NB =        12.867  1-4 EEL =       281.114  VDWAALS    =       -13.570
<  EELEC  =      -291.449  EGB     =       -42.884  RESTRAINT  =         0.
<  ESURF=         3.587
<  ------------------------------------------------------------------------------
<  NSTEP =      500   TIME(PS) =       1.00  TEMP(K) =   274.1  PRESS =     0.
<  Etot   =       170.052  EKtot   =        55.565  EPtot      =       114.486
<  BOND   =         9.989  ANGLE   =        60.643  DIHED      =        86.979
<  1-4 NB =        17.499  1-4 EEL =       282.768  VDWAALS    =       -11.759
<  EELEC  =      -292.414  EGB     =       -42.808  RESTRAINT  =         0.
<  ESURF=         3.588
<  ------------------------------------------------------------------------------
<       A V E R A G E S   O V E R     500 S T E P S
<  NSTEP =      500   TIME(PS) =       1.00  TEMP(K) =   292.9  PRESS =     0.
<  Etot   =       177.055  EKtot   =        59.379  EPtot      =       117.676
<  BOND   =        15.050  ANGLE   =        55.562  DIHED      =        96.278
<  1-4 NB =        14.242  1-4 EEL =       285.024  VDWAALS    =       -14.178
<  EELEC  =      -292.969  EGB     =       -44.879  RESTRAINT  =         0.
<  ESURF=         3.544
<  ------------------------------------------------------------------------------
<       R M S  F L U C T U A T I O N S
<  NSTEP =      500   TIME(PS) =       1.00  TEMP(K) =    22.1  PRESS =     0.
<  Etot   =         7.022  EKtot   =         4.487  EPtot      =         8.281
<  BOND   =         3.063  ANGLE   =         4.489  DIHED      =         9.196
<  1-4 NB =         1.321  1-4 EEL =         2.071  VDWAALS    =         1.785
<  EELEC  =         2.353  EGB     =         2.154  RESTRAINT  =         0.
<  ESURF=         0.037
<  ------------------------------------------------------------------------------
< --------------------------------------------------------------------------------
<    5.  TIMINGS
< --------------------------------------------------------------------------------
---
>  ** NCSU-Error ** : expected list value for key 'i', got '<EMPTY>' instead
---------------------------------------
possible FAILURE:  check work.txt.dif
/data/maria.mirza/amber11/test/ncsu/smd2
1,506d0
< #
< # MD time (ps), CV, handle_position, spring_constant, work
< #
<       0.      -4.9587001      -5.0000000     100.0000000       0.
<       0.002      -4.9610631      -4.9940000     100.0000000      -0.0222710
<       0.004      -4.9646120      -4.9880000     100.0000000      -0.0391684
<       0.006      -4.9676187      -4.9820000     100.0000000      -0.0504992
<       0.008      -4.9691569      -4.9760000     100.0000000      -0.0568665
<       0.010      -4.9682595      -4.9700000     100.0000000      -0.0594416
<       0.012      -4.9654447      -4.9640000     100.0000000      -0.0595303
<       0.014      -4.9615480      -4.9580000     100.0000000      -0.0580324
<       0.016      -4.9582880      -4.9520000     100.0000000      -0.0550816
<       0.018      -4.9561859      -4.9460000     100.0000000      -0.0501394
<       0.020      -4.9553622      -4.9400000     100.0000000      -0.0424749
<       0.022      -4.9554082      -4.9340000     100.0000000      -0.0314438
<       0.024      -4.9553536      -4.9280000     100.0000000      -0.0168152
<       0.026      -4.9542937      -4.9220000     100.0000000       0.0010789
<       0.028      -4.9519929      -4.9160000     100.0000000       0.0215649
<       0.030      -4.9476029      -4.9100000     100.0000000       0.0436436
<       0.032      -4.9408643      -4.9040000     100.0000000       0.0659838
<       0.034      -4.9326820      -4.8980000     100.0000000       0.0874477
<       0.036      -4.9225839      -4.8920000     100.0000000       0.1070276
<       0.038      -4.9121661      -4.8860000     100.0000000       0.1240526
<       0.040      -4.9034125      -4.8800000     100.0000000       0.1389262
<       0.042      -4.8968004      -4.8740000     100.0000000       0.1527901
<       0.044      -4.8930715      -4.8680000     100.0000000       0.1671517
<       0.046      -4.8905289      -4.8620000     100.0000000       0.1832319
<       0.048      -4.8868159      -4.8560000     100.0000000       0.2010353
<       0.050      -4.8830582      -4.8500000     100.0000000       0.2201976
<       0.052      -4.8795381      -4.8440000     100.0000000       0.2407765
<       0.054      -4.8779373      -4.8380000     100.0000000       0.2634192
<       0.056      -4.8785853      -4.8320000     100.0000000       0.2893760
<       0.058      -4.8803401      -4.8260000     100.0000000       0.3196536
<       0.060      -4.8830772      -4.8200000     100.0000000       0.3548788
<       0.062      -4.8856901      -4.8140000     100.0000000       0.3953090
<       0.064      -4.8876116      -4.8080000     100.0000000       0.4406995
<       0.066      -4.8883310      -4.8020000     100.0000000       0.4904823
<       0.068      -4.8864751      -4.7960000     100.0000000       0.5435242
<       0.070      -4.8819953      -4.7900000     100.0000000       0.5982653
<       0.072      -4.8760918      -4.7840000     100.0000000       0.6534915
<       0.074      -4.8716335      -4.7780000     100.0000000       0.7092091
<       0.076      -4.8700311      -4.7720000     100.0000000       0.7667085
<       0.078      -4.8724205      -4.7660000     100.0000000       0.8280440
<       0.080      -4.8788636      -4.7600000     100.0000000       0.8956292
<       0.082      -4.8875795      -4.7540000     100.0000000       0.9713622
<       0.084      -4.8963951      -4.7480000     100.0000000       1.0559546
<       0.086      -4.9035732      -4.7420000     100.0000000       1.1489451
<       0.088      -4.9072887      -4.7360000     100.0000000       1.2488037
<       0.090      -4.9071814      -4.7300000     100.0000000       1.3533447
<       0.092      -4.9034813      -4.7240000     100.0000000       1.4603436
<       0.094      -4.8974430      -4.7180000     100.0000000       1.5680209
<       0.096      -4.8912443      -4.7120000     100.0000000       1.6756271
<       0.098      -4.8881438      -4.7060000     100.0000000       1.7840436
<       0.100      -4.8887076      -4.7000000     100.0000000       1.8952990
<       0.102      -4.8926423      -4.6940000     100.0000000       2.0115040
<       0.104      -4.8990293      -4.6880000     100.0000000       2.1344056
<       0.106      -4.9059491      -4.6820000     100.0000000       2.2648991
<       0.108      -4.9119833      -4.6760000     100.0000000       2.4028789
<       0.110      -4.9164061      -4.6700000     100.0000000       2.5475957
<       0.112      -4.9183957      -4.6640000     100.0000000       2.6978363
<       0.114      -4.9188440      -4.6580000     100.0000000       2.8524082
<       0.116      -4.9179537      -4.6520000     100.0000000       3.0104476
<       0.118      -4.9158150      -4.6460000     100.0000000       3.1711782
<       0.120      -4.9122297      -4.6400000     100.0000000       3.3337916
<       0.122      -4.9070947      -4.6340000     100.0000000       3.4973890
<       0.124      -4.8995256      -4.6280000     100.0000000       3.6607751
<       0.126      -4.8882734      -4.6220000     100.0000000       3.8221148
<       0.128      -4.8741446      -4.6160000     100.0000000       3.9794403
<       0.130      -4.8592075      -4.6100000     100.0000000       4.1316459
<       0.132      -4.8454868      -4.6040000     100.0000000       4.2788542
<       0.134      -4.8352671      -4.5980000     100.0000000       4.4224804
<       0.136      -4.8307496      -4.5920000     100.0000000       4.5652855
<       0.138      -4.8311279      -4.5860000     100.0000000       4.7104488
<       0.140      -4.8357430      -4.5800000     100.0000000       4.8607101
<       0.142      -4.8424355      -4.5740000     100.0000000       5.0179637
<       0.144      -4.8496386      -4.5680000     100.0000000       5.1829859
<       0.146      -4.8569253      -4.5620000     100.0000000       5.3559552
<       0.148      -4.8628388      -4.5560000     100.0000000       5.5364844
<       0.150      -4.8673810      -4.5500000     100.0000000       5.7237504
<       0.152      -4.8711834      -4.5440000     100.0000000       5.9171197
<       0.154      -4.8746624      -4.5380000     100.0000000       6.1162735
<       0.156      -4.8772646      -4.5320000     100.0000000       6.3208516
<       0.158      -4.8783951      -4.5260000     100.0000000       6.5301495
<       0.160      -4.8781415      -4.5200000     100.0000000       6.7433105
<       0.162      -4.8750872      -4.5140000     100.0000000       6.9590792
<       0.164      -4.8675686      -4.5080000     100.0000000       7.1752759
<       0.166      -4.8549328      -4.5020000     100.0000000       7.3890264
<       0.168      -4.8358072      -4.4960000     100.0000000       7.5968484
<       0.170      -4.8096382      -4.4900000     100.0000000       7.7946820
<       0.172      -4.7792312      -4.4840000     100.0000000       7.9791429
<       0.174      -4.7477097      -4.4780000     100.0000000       8.1486251
<       0.176      -4.7192591      -4.4720000     100.0000000       8.3037158
<       0.178      -4.7012643      -4.4660000     100.0000000       8.4484728
<       0.180      -4.6960632      -4.4600000     100.0000000       8.5898711
<       0.182      -4.7020397      -4.4540000     100.0000000       8.7351020
<       0.184      -4.7144543      -4.4480000     100.0000000       8.8894502
<       0.186      -4.7274335      -4.4420000     100.0000000       9.0550166
<       0.188      -4.7371165      -4.4360000     100.0000000       9.2309816
<       0.190      -4.7418089      -4.4300000     100.0000000       9.4148593
<       0.192      -4.7410359      -4.4240000     100.0000000       9.6035127
<       0.194      -4.7350335      -4.4180000     100.0000000       9.7937336
<       0.196      -4.7257637      -4.4120000     100.0000000       9.9829727
<       0.198      -4.7153829      -4.4060000     100.0000000      10.1699167
<       0.200      -4.7047738      -4.4000000     100.0000000      10.3541638
<       0.202      -4.6944498      -4.3940000     100.0000000      10.5357309
<       0.204      -4.6856789      -4.3880000     100.0000000      10.7151695
<       0.206      -4.6758400      -4.3820000     100.0000000      10.8926252
<       0.208      -4.6632392      -4.3760000     100.0000000      11.0669490
<       0.210      -4.6482722      -4.3700000     100.0000000      11.2366025
<       0.212      -4.6333452      -4.3640000     100.0000000      11.4008877
<       0.214      -4.6201912      -4.3580000     100.0000000      11.5603487
<       0.216      -4.6085894      -4.3520000     100.0000000      11.7159829
<       0.218      -4.5988107      -4.3460000     100.0000000      11.8688029
<       0.220      -4.5909266      -4.3400000     100.0000000      12.0199241
<       0.222      -4.5833252      -4.3340000     100.0000000      12.1699997
<       0.224      -4.5777036      -4.3280000     100.0000000      12.3197083
<       0.226      -4.5737472      -4.3220000     100.0000000      12.4701436
<       0.228      -4.5705178      -4.3160000     100.0000000      12.6220232
<       0.230      -4.5629164      -4.3100000     100.0000000      12.7742534
<       0.232      -4.5494957      -4.3040000     100.0000000      12.9237771
<       0.234      -4.5312638      -4.2980000     100.0000000      13.0674050
<       0.236      -4.5115404      -4.2920000     100.0000000      13.2032462
<       0.238      -4.4917518      -4.2860000     100.0000000      13.3308339
<       0.240      -4.4729953      -4.2800000     100.0000000      13.4504581
<       0.242      -4.4585734      -4.2740000     100.0000000      13.5637287
<       0.244      -4.4465106      -4.2680000     100.0000000      13.6726540
<       0.246      -4.4370977      -4.2620000     100.0000000      13.7787365
<       0.248      -4.4306963      -4.2560000     100.0000000      13.8836747
<       0.250      -4.4284299      -4.2500000     100.0000000      13.9896126
<       0.252      -4.4289659      -4.2440000     100.0000000      14.0986313
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<       0.802      -4.4680949      -4.4060000     100.0000000      12.8855627
<       0.804      -4.4814617      -4.4120000     100.0000000      12.8460957
<       0.806      -4.4932579      -4.4180000     100.0000000      12.8026798
<       0.808      -4.5043306      -4.4240000     100.0000000      12.7560032
<       0.810      -4.5124727      -4.4300000     100.0000000      12.7071622
<       0.812      -4.5177074      -4.4360000     100.0000000      12.6579081
<       0.814      -4.5213563      -4.4420000     100.0000000      12.6095890
<       0.816      -4.5216608      -4.4480000     100.0000000      12.5636838
<       0.818      -4.5187037      -4.4540000     100.0000000      12.5221745
<       0.820      -4.5106892      -4.4600000     100.0000000      12.4875566
<       0.822      -4.5023840      -4.4660000     100.0000000      12.4614346
<       0.824      -4.4964887      -4.4720000     100.0000000      12.4431728
<       0.826      -4.4963003      -4.4780000     100.0000000      12.4303360
<       0.828      -4.5043280      -4.4840000     100.0000000      12.4187475
<       0.830      -4.5209824      -4.4900000     100.0000000      12.4033543
<       0.832      -4.5429366      -4.4960000     100.0000000      12.3799786
<       0.834      -4.5684978      -4.5020000     100.0000000      12.3459482
<       0.836      -4.5940559      -4.5080000     100.0000000      12.3001821
<       0.838      -4.6168832      -4.5140000     100.0000000      12.2435004
<       0.840      -4.6375751      -4.5200000     100.0000000      12.1773628
<       0.842      -4.6539226      -4.5260000     100.0000000      12.1037135
<       0.844      -4.6674650      -4.5320000     100.0000000      12.0246972
<       0.846      -4.6829956      -4.5380000     100.0000000      11.9405590
<       0.848      -4.7013998      -4.5440000     100.0000000      11.8498404
<       0.850      -4.7233373      -4.5500000     100.0000000      11.7506192
<       0.852      -4.7465023      -4.5560000     100.0000000      11.6414673
<       0.854      -4.7704339      -4.5620000     100.0000000      11.5217864
<       0.856      -4.7907813      -4.5680000     100.0000000      11.3924218
<       0.858      -4.8066020      -4.5740000     100.0000000      11.2558068
<       0.860      -4.8159132      -4.5800000     100.0000000      11.1152522
<       0.862      -4.8190359      -4.5860000     100.0000000      10.9745675
<       0.864      -4.8168330      -4.5920000     100.0000000      10.8372068
<       0.866      -4.8107176      -4.5980000     100.0000000      10.7059416
<       0.868      -4.8015071      -4.6040000     100.0000000      10.5828741
<       0.870      -4.7921970      -4.6100000     100.0000000      10.4689628
<       0.872      -4.7841801      -4.6160000     100.0000000      10.3638497
<       0.874      -4.7801702      -4.6220000     100.0000000      10.2659445
<       0.876      -4.7821503      -4.6280000     100.0000000      10.1722484
<       0.878      -4.7903296      -4.6340000     100.0000000      10.0791044
<       0.880      -4.8022025      -4.6400000     100.0000000       9.9835447
<       0.882      -4.8162695      -4.6460000     100.0000000       9.8838031
<       0.884      -4.8303312      -4.6520000     100.0000000       9.7792228
<       0.886      -4.8427185      -4.6580000     100.0000000       9.6703079
<       0.888      -4.8516251      -4.6640000     100.0000000       9.5586048
<       0.890      -4.8567872      -4.6700000     100.0000000       9.4462811
<       0.892      -4.8589383      -4.6760000     100.0000000       9.3353634
<       0.894      -4.8600466      -4.6820000     100.0000000       9.2270679
<       0.896      -4.8624470      -4.6880000     100.0000000       9.1213198
<       0.898      -4.8681479      -4.6940000     100.0000000       9.0167413
<       0.900      -4.8779950      -4.7000000     100.0000000       8.9110984
<       0.902      -4.8913805      -4.7060000     100.0000000       8.8020857
<       0.904      -4.9064610      -4.7120000     100.0000000       8.6881332
<       0.906      -4.9200762      -4.7180000     100.0000000       8.5691721
<       0.908      -4.9305017      -4.7240000     100.0000000       8.4465987
<       0.910      -4.9360604      -4.7300000     100.0000000       8.3228300
<       0.912      -4.9370601      -4.7360000     100.0000000       8.2006939
<       0.914      -4.9348059      -4.7420000     100.0000000       8.0825340
<       0.916      -4.9309943      -4.7480000     100.0000000       7.9697940
<       0.918      -4.9282684      -4.7540000     100.0000000       7.8626152
<       0.920      -4.9277825      -4.7600000     100.0000000       7.7599999
<       0.922      -4.9303875      -4.7660000     100.0000000       7.6603488
<       0.924      -4.9351099      -4.7720000     100.0000000       7.5620996
<       0.926      -4.9412416      -4.7780000     100.0000000       7.4641941
<       0.928      -4.9473764      -4.7840000     100.0000000       7.3662087
<       0.930      -4.9516003      -4.7900000     100.0000000       7.2687156
<       0.932      -4.9527616      -4.7960000     100.0000000       7.1732070
<       0.934      -4.9501528      -4.8020000     100.0000000       7.0817327
<       0.936      -4.9436326      -4.8080000     100.0000000       6.9965970
<       0.938      -4.9340249      -4.8140000     100.0000000       6.9198998
<       0.940      -4.9236089      -4.8200000     100.0000000       6.8528096
<       0.942      -4.9147828      -4.8260000     100.0000000       6.7950921
<       0.944      -4.9088710      -4.8320000     100.0000000       6.7453959
<       0.946      -4.9067932      -4.8380000     100.0000000       6.7016966
<       0.948      -4.9077343      -4.8440000     100.0000000       6.6619383
<       0.950      -4.9105194      -4.8500000     100.0000000       6.6246622
<       0.952      -4.9146198      -4.8560000     100.0000000       6.5889204
<       0.954      -4.9196663      -4.8620000     100.0000000       6.5540345
<       0.956      -4.9252389      -4.8680000     100.0000000       6.5195629
<       0.958      -4.9316168      -4.8740000     100.0000000       6.4851061
<       0.960      -4.9380095      -4.8800000     100.0000000       6.4504182
<       0.962      -4.9431824      -4.8860000     100.0000000       6.4158606
<       0.964      -4.9473437      -4.8920000     100.0000000       6.3821027
<       0.966      -4.9507275      -4.8980000     100.0000000       6.3496814
<       0.968      -4.9531707      -4.9040000     100.0000000       6.3191119
<       0.970      -4.9553990      -4.9100000     100.0000000       6.2907410
<       0.972      -4.9564611      -4.9160000     100.0000000       6.2649829
<       0.974      -4.9559909      -4.9220000     100.0000000       6.2426473
<       0.976      -4.9545507      -4.9280000     100.0000000       6.2244848
<       0.978      -4.9524788      -4.9340000     100.0000000       6.2109759
<       0.980      -4.9507729      -4.9400000     100.0000000       6.2022004
<       0.982      -4.9503707      -4.9460000     100.0000000       6.1976573
<       0.984      -4.9513533      -4.9520000     100.0000000       6.1965400
<       0.986      -4.9540213      -4.9580000     100.0000000       6.1979276
<       0.988      -4.9581577      -4.9640000     100.0000000       6.2008739
<       0.990      -4.9628894      -4.9700000     100.0000000       6.2047597
<       0.992      -4.9677695      -4.9760000     100.0000000       6.2093620
<       0.994      -4.9720206      -4.9820000     100.0000000       6.2148250
<       0.996      -4.9746754      -4.9880000     100.0000000       6.2218162
<       0.998      -4.9756532      -4.9940000     100.0000000       6.2313175
< #
< # <> total work done:     6.231317573
< #
---------------------------------------
possible FAILURE:  check mdout.110D.min.dif
/data/maria.mirza/amber11/test/sander_pbsa_ipb2
58c58
<       1      -3.0039E+3     4.8505     2.3843E+1     P         250
---
>       1      -3.0039E+3     2.7493E+1     1.3601E+2     H42       303
60c60
<  VDWAALS =     -153.6897  EEL     =     -990.1519  EPB        =        0.
---
>  VDWAALS =     -153.6897  EEL     =     -990.1471  EPB        =        0.
66c66
<       1      -3.0039E+3     4.8505     2.3822E+1     P         250
---
>       1      -3.0039E+3     2.7493E+1     1.3601E+2     H42       303
68c68
<  VDWAALS =     -153.6897  EEL     =     -990.1511  EPB        =        0.
---
>  VDWAALS =     -153.6897  EEL     =     -990.1463  EPB        =        0.
---------------------------------------
possible FAILURE:  check da.out.dif
/data/maria.mirza/amber11/test/sander_pbsa_radi
60c60
<       1      -9.5132E+1     5.1096     1.7865E+1     N1         11
>       1      -9.5132E+1     5.1086     1.7865E+1     N1         11
68c68
<       1      -9.5132E+1     5.1096     1.7865E+1     N1         11
>       1      -9.5132E+1     5.1086     1.7865E+1     N1         11
### Maximum absolute error in matching lines = 1.00e-03 at line 60 field 3
### Maximum relative error in matching lines = 1.96e-04 at line 60 field 3
---------------------------------------
possible FAILURE:  check dc.out.dif
/data/maria.mirza/amber11/test/sander_pbsa_radi
60c60
<       1      -1.7647E+2     8.4037     2.8047E+1     O2         13
>       1      -1.7647E+2     8.4036     2.8047E+1     O2         13
68c68
<       1      -1.7647E+2     8.4037     2.8047E+1     O2         13
>       1      -1.7647E+2     8.4036     2.8047E+1     O2         13
### Maximum absolute error in matching lines = 1.00e-04 at line 60 field 3
### Maximum relative error in matching lines = 1.19e-05 at line 60 field 3
---------------------------------------
possible FAILURE:  check dg.out.dif
/data/maria.mirza/amber11/test/sander_pbsa_radi
56c56
<  Reaction field energy    -23.2878
>  Reaction field energy    -23.2879
60c60
<       1      -1.4778E+2     7.0278     2.8858E+1     N2         12
>       1      -1.4778E+2     7.0282     2.8861E+1     N2         12
62c62
<  VDWAALS =       -1.1733  EEL     =       67.1632  EPB        =      -23.2878
>  VDWAALS =       -1.1733  EEL     =       67.1632  EPB        =      -23.2879
68c68
<       1      -1.4778E+2     7.0278     2.8858E+1     N2         12
>       1      -1.4778E+2     7.0282     2.8861E+1     N2         12
### Maximum absolute error in matching lines = 4.00e-04 at line 60 field 3
### Maximum relative error in matching lines = 5.69e-05 at line 60 field 3
---------------------------------------
possible FAILURE:  check dt.out.dif
/data/maria.mirza/amber11/test/sander_pbsa_radi
60c60
<       1      -4.9720E+1     4.9617     1.9021E+1     O2         15
>       1      -4.9720E+1     4.9616     1.9021E+1     O2         15
68c68
<       1      -4.9720E+1     4.9617     1.9021E+1     O2         15
>       1      -4.9720E+1     4.9616     1.9021E+1     O2         15
70c70
<  VDWAALS =        1.0665  EEL     =      -24.4256  EPB        =      -14.4765
>  VDWAALS =        1.0665  EEL     =      -24.4256  EPB        =      -14.4766
### Maximum absolute error in matching lines = 1.00e-04 at line 60 field 3
### Maximum relative error in matching lines = 2.02e-05 at line 60 field 3
---------------------------------------
possible FAILURE:  check ru.out.dif
/data/maria.mirza/amber11/test/sander_pbsa_radi
70c70
<  VDWAALS =        0.8304  EEL     =       18.9134  EPB        =      -14.5987
>  VDWAALS =        0.8304  EEL     =       18.9134  EPB        =      -14.5986
### Maximum absolute error in matching lines = 1.00e-04 at line 70 field 9
### Maximum relative error in matching lines = 6.85e-06 at line 70 field 9
---------------------------------------
possible FAILURE:  check lys.out.dif
/data/maria.mirza/amber11/test/sander_pbsa_radi
60c60
<       1      -1.1945E+1     1.2357E+1     4.9654E+1     HB1        17
>       1      -1.1945E+1     1.2355E+1     4.9654E+1     HB1        17
68c68
<       1      -1.1946E+1     1.2357E+1     4.9654E+1     HB1        17
>       1      -1.1945E+1     1.2355E+1     4.9654E+1     HB1        17
### Maximum absolute error in matching lines = 2.00e-03 at line 60 field 3
### Maximum relative error in matching lines = 1.62e-04 at line 60 field 3
---------------------------------------
possible FAILURE:  check dap.out.dif
/data/maria.mirza/amber11/test/sander_pbsa_radi
60c60
<       1      -5.8316E+1     1.2270E+1     5.4368E+1     O5'         4
>       1      -5.8316E+1     1.2272E+1     5.4368E+1     O5'         4
68c68
<       1      -5.8317E+1     1.2270E+1     5.4368E+1     O5'         4
>       1      -5.8317E+1     1.2272E+1     5.4368E+1     O5'         4
### Maximum absolute error in matching lines = 2.00e-03 at line 60 field 3
### Maximum relative error in matching lines = 1.63e-04 at line 60 field 3
---------------------------------------
possible FAILURE:  check rap.out.dif
/data/maria.mirza/amber11/test/sander_pbsa_radi
56c56
<  Reaction field energy    -91.3512
>  Reaction field energy    -91.3511
62c62
<  VDWAALS =       10.5524  EEL     =      -51.0702  EPB        =      -91.3512
>  VDWAALS =       10.5524  EEL     =      -51.0702  EPB        =      -91.3511
70c70
<  VDWAALS =       10.5524  EEL     =      -51.0702  EPB        =      -91.3514
>  VDWAALS =       10.5524  EEL     =      -51.0702  EPB        =      -91.3512
### Maximum absolute error in matching lines = 2.00e-04 at line 70 field 9
### Maximum relative error in matching lines = 2.19e-06 at line 70 field 9
---------------------------------------
possible FAILURE:  check mdout.tsrb.min.dif
/data/maria.mirza/amber11/test/sander_pbsa_tsr
58c58
<       1      -7.5699E+3     2.8860     2.4852E+1     CG       1745
---
>       1      -7.5699E+3     2.8839     2.4852E+1     CG       1745
66c66
<       1      -7.5698E+3     2.8860     2.4856E+1     CG       1745
---
>       1      -7.5698E+3     2.8839     2.4856E+1     CG       1745
---------------------------------------
possible FAILURE:  check mdout.pbsa_decres.dif
/data/maria.mirza/amber11/test/sander_pbsa_decres
1321c1321
<  Reaction field energy  -1608.7988
>  Reaction field energy  -1608.7958
1326c1326
<  VDWAALS =     -546.2276  EEL     =    -4637.2832  EPB        =    -1608.7988
>  VDWAALS =     -546.2276  EEL     =    -4637.2832  EPB        =    -1608.7958
1334c1334
<  VDWAALS =     -546.2276  EEL     =    -4637.2832  EPB        =    -1608.7827
>  VDWAALS =     -546.2276  EEL     =    -4637.2832  EPB        =    -1608.7797
1340c1340
<  EGB     =    -1608.7827  ESURF   =        0.
>  EGB     =    -1608.7797  ESURF   =        0.
1344c1344
<  EGB     =    -1608.7827  ESURF   =        0.
>  EGB     =    -1608.7797  ESURF   =        0.
1363c1363
< TDC      4    25.405    -7.199   -79.362   -99.536     0.
> TDC      4    25.405    -7.199   -79.362   -99.535     0.
1385c1385
< TDC     26     9.614    -6.621    -4.268     2.093     0.
> TDC     26     9.614    -6.621    -4.268     2.094     0.
1404c1404
< TDC     45    23.138    -2.267  -142.484   -52.686     0.
> TDC     45    23.138    -2.267  -142.484   -52.687     0.
1413c1413
< TDC     54    22.869    -3.986    50.605   -78.252     0.
> TDC     54    22.869    -3.986    50.605   -78.253     0.
1429c1429
< TDC     70    13.937    -6.132   -90.959    13.773     0.
> TDC     70    13.937    -6.132   -90.959    13.775     0.
1434c1434
< TDC     75    18.953    -1.911     5.897    -6.948     0.
> TDC     75    18.953    -1.911     5.897    -6.947     0.
1442c1442
< SDC      4    15.948    -4.265   -73.015   -99.710     0.
> SDC      4    15.948    -4.265   -73.015   -99.709     0.
1508c1508
< SDC     70     5.555    -3.399   -80.436     9.500     0.
> SDC     70     5.555    -3.399   -80.436     9.501     0.
1542c1542
< BDC     25    10.035    -2.653   -25.068    10.810     0.
> BDC     25    10.035    -2.653   -25.068    10.811     0.
1556c1556
< BDC     39     8.704    -0.164   -12.932    -1.105     0.
> BDC     39     8.704    -0.164   -12.932    -1.104     0.
### Maximum absolute error in matching lines = 3.00e-03 at line 1321 field 4
### Maximum relative error in matching lines = 9.06e-04 at line 1556 field 6
---------------------------------------
possible FAILURE:  check mdout.pbsa_decpw.dif
/data/maria.mirza/amber11/test/sander_pbsa_decpw
1378c1378
< TDC      10->     11     0.    -0.615   -16.033     0.982     0.
> TDC      10->     11     0.    -0.615   -16.033     0.981     0.
1383c1383
< TDC      11->     10     0.    -0.615   -16.033     0.982     0.
> TDC      11->     10     0.    -0.615   -16.033     0.981     0.
1456c1456
< BDC      10->     11     0.    -0.383   -15.676     0.982     0.
> BDC      10->     11     0.    -0.383   -15.676     0.981     0.
1461c1461
< BDC      11->     10     0.     0.003   -17.664     0.982     0.
> BDC      11->     10     0.     0.003   -17.664     0.981     0.
### Maximum absolute error in matching lines = 1.00e-03 at line 1378 field 7
### Maximum relative error in matching lines = 1.02e-03 at line 1378 field 7
---------------------------------------
possible FAILURE:  check /data/maria.mirza/amber11/src/mm_pbsa/Examples/02_MMPBSA_Stability/test_statistics.out.dif
/data/maria.mirza/amber11/src/mm_pbsa/Examples/02_MMPBSA_Stability
8c8
< PBCAL          -3439.73       8.90
> PBCAL          -3439.66       8.88
9c9
< PBSOL          -2736.91       5.38
> PBSOL          -2736.84       5.37
10c10
< PBELE         -11054.84       6.18
> PBELE         -11054.76       6.14
11c11
< PBTOT          -5479.57      56.47
> PBTOT          -5479.50      56.49
### Maximum absolute error in matching lines = 7.00e-02 at line 8 field 2
### Maximum relative error in matching lines = 6.51e-03 at line 10 field 3
---------------------------------------
possible FAILURE:  check /data/maria.mirza/amber11/src/mm_pbsa/Examples/03_MMPBSA_Binding/test_statistics.out.dif
/data/maria.mirza/amber11/src/mm_pbsa/Examples/03_MMPBSA_Binding
10c10
< PBCAL          -3439.73       8.90     -2164.33      18.61     -2097.57       3.14
> PBCAL          -3439.66       8.88     -2164.26      18.53     -2097.57       3.14
11c11
< PBSOL          -2736.91       5.38     -1773.93      17.83     -1700.22       2.27
> PBSOL          -2736.84       5.37     -1773.86      17.75     -1700.22       2.27
12c12
< PBELE         -11054.84       6.18     -5675.24       8.82     -5386.58       8.50
> PBELE         -11054.76       6.14     -5675.17       8.88     -5386.58       8.50
13c13
< PBTOT          -5479.57      56.47     -2664.92      33.81     -2656.83      41.57
> PBTOT          -5479.50      56.49     -2664.84      33.88     -2656.83      41.57
### Maximum absolute error in matching lines = 7.00e-02 at line 10 field 2
### Maximum relative error in matching lines = 6.51e-03 at line 12 field 3
---------------------------------------
possible FAILURE:  check /data/maria.mirza/amber11/src/mm_pbsa/Examples/05_MMPBSA_Decomp_Residue/test_statistics.out.dif
/data/maria.mirza/amber11/src/mm_pbsa/Examples/05_MMPBSA_Decomp_Residue
9c9
<          6        106       6.79       1.55      15.06       1.87      21.85       0.97      -2.23       0.22      -0.92       0.55      -3.15       0.73     -15.61       3.63      -1.84       0.73     -17.46       3.99     -11.05       5.01      12.29       1.61       1.24       3.54     -37.29       4.21      -5.85       0.33     -43.14       4.26       0.82       0.04       0.22       0.02       1.04       0.05     -36.48       4.19      -5.63       0.31     -42.11       4.24     -47.53       1.32       6.66       1.71     -40.87       1.88     -54.05       5.43      -7.29       0.37     -61.34       5.11     -53.24       5.40      -7.07       0.36     -60.31       5.09     -64.29       1.39       5.23       1.32     -59.07       2.44
>          6        106       6.79       1.55      15.06       1.87      21.85       0.97      -2.23       0.22      -0.92       0.55      -3.15       0.73     -15.61       3.63      -1.84       0.73     -17.46       3.99     -11.05       5.01      12.29       1.61       1.24       3.54     -37.29       4.21      -5.85       0.33     -43.14       4.26       0.82       0.04       0.22       0.02       1.04       0.05     -36.48       4.19      -5.63       0.31     -42.11       4.24     -47.53       1.32       6.66       1.71     -40.87       1.88     -54.05       5.43      -7.29       0.37     -61.34       5.11     -53.24       5.41      -7.07       0.36     -60.30       5.09     -64.29       1.39       5.23       1.32     -59.07       2.44
16c16
<         13        202       0.       0.      13.97       2.45      13.97       2.45       0.       0.      -3.35       0.34      -3.35       0.34       0.       0.     -12.15       0.96     -12.15       0.96       0.       0.      -1.53       3.21      -1.53       3.21       0.       0.       1.36       0.48       1.36       0.48       0.       0.       0.09       0.03       0.09       0.03       0.       0.       1.45       0.45       1.45       0.45       0.       0.      -0.08       3.20      -0.08       3.20       0.       0.       1.76       0.21       1.76       0.21       0.       0.       1.85       0.23       1.85       0.23       0.       0.       0.33       2.99       0.33       2.99
>         13        202       0.       0.      13.97       2.45      13.97       2.45       0.       0.      -3.35       0.34      -3.35       0.34       0.       0.     -12.15       0.96     -12.15       0.96       0.       0.      -1.53       3.21      -1.53       3.21       0.       0.       1.36       0.48       1.36       0.48       0.       0.       0.09       0.03       0.09       0.03       0.       0.       1.45       0.45       1.45       0.45       0.       0.      -0.08       3.20      -0.08       3.20       0.       0.       1.76       0.21       1.76       0.21       0.       0.       1.86       0.23       1.86       0.23       0.       0.       0.33       2.99       0.33       2.99
29c29
<          2        102       6.72       1.76      12.80       1.30      19.52       2.65      -2.87       0.35      -0.86       0.23      -3.73       0.55     -22.79       0.10     -12.25       2.12     -35.04       2.03     -18.94       2.19      -0.31       1.47     -19.25       1.27      -0.93       0.37       2.61       0.80       1.68       1.14       0.12       0.01       0.20       0.04       0.32       0.03      -0.81       0.38       2.81       0.76       2.00       1.11     -19.75       2.21       2.50       1.76     -17.24       2.29      -0.50       0.37      -1.27       0.79      -1.77       0.43      -0.38       0.36      -1.06       0.76      -1.44       0.41     -19.32       1.91      -1.37       1.51     -20.69       1.67
>          2        102       6.72       1.76      12.80       1.30      19.52       2.65      -2.87       0.35      -0.86       0.23      -3.73       0.55     -22.79       0.10     -12.25       2.12     -35.04       2.03     -18.94       2.19      -0.31       1.47     -19.25       1.27      -0.93       0.37       2.61       0.80       1.68       1.14       0.12       0.01       0.20       0.04       0.32       0.03      -0.81       0.38       2.81       0.76       2.00       1.11     -19.75       2.21       2.50       1.76     -17.24       2.29      -0.50       0.37      -1.26       0.79      -1.77       0.43      -0.38       0.36      -1.06       0.76      -1.44       0.41     -19.32       1.91      -1.37       1.51     -20.69       1.67
34c34
<          7        107       8.60       1.37      12.84       1.77      21.45       2.69      -1.65       1.45      -1.97       0.62      -3.62       0.95     -20.91       0.10       3.83       2.00     -17.09       1.91     -13.96       2.57      14.70       2.28       0.74       4.75      -0.24       0.33      -8.33       1.25      -8.57       0.92       0.32       0.05       0.09       0.02       0.41       0.06       0.08       0.28      -8.24       1.26      -8.16       0.98     -13.88       2.85       6.46       1.02      -7.43       3.79       0.11       0.55     -11.43       1.58     -11.33       1.60       0.42       0.51     -11.34       1.61     -10.92       1.65     -13.54       2.93       3.36       0.81     -10.18       3.74
>          7        107       8.60       1.37      12.84       1.77      21.45       2.69      -1.65       1.45      -1.97       0.62      -3.62       0.95     -20.91       0.10       3.83       2.00     -17.09       1.91     -13.96       2.57      14.70       2.28       0.74       4.75      -0.24       0.33      -8.33       1.25      -8.57       0.92       0.32       0.05       0.09       0.02       0.41       0.06       0.08       0.28      -8.24       1.26      -8.16       0.98     -13.88       2.85       6.46       1.02      -7.43       3.79       0.11       0.55     -11.43       1.58     -11.33       1.60       0.42       0.51     -11.34       1.61     -10.91       1.65     -13.54       2.93       3.36       0.81     -10.18       3.74
37c37
<         10        110      10.16       3.20      10.49       1.57      20.66       4.06      -1.26       1.14      -0.89       0.48      -2.16       1.62       3.78       1.19       6.33       1.56      10.11       2.71      12.68       3.40      15.93       3.12      28.61       5.94     -56.86       1.97     -11.35       0.49     -68.21       1.52       0.64       0.07       0.06       0.       0.70       0.07     -56.22       2.00     -11.29       0.49     -67.51       1.57     -43.54       1.44       4.64       3.58     -38.90       4.54     -72.10       3.21     -12.91       0.59     -85.01       3.78     -71.46       3.23     -12.85       0.59     -84.31       3.81     -58.77       1.00       3.08       2.73     -55.70       2.23
>         10        110      10.16       3.20      10.49       1.57      20.66       4.06      -1.26       1.14      -0.89       0.48      -2.16       1.62       3.78       1.19       6.33       1.56      10.11       2.71      12.68       3.40      15.93       3.12      28.61       5.94     -56.86       1.97     -11.35       0.49     -68.21       1.52       0.64       0.07       0.06       0.       0.70       0.07     -56.22       2.00     -11.29       0.49     -67.51       1.57     -43.54       1.44       4.64       3.58     -38.90       4.54     -72.10       3.21     -12.91       0.59     -85.01       3.78     -71.46       3.23     -12.85       0.59     -84.31       3.81     -58.77       1.01       3.08       2.73     -55.70       2.23
63c63
<         10        110       0.       0.       0.       0.       0.       0.      -0.07       0.01      -0.49       0.07      -0.56       0.06     -18.20       0.28     -11.46       1.85     -29.66       1.58     -18.28       0.27     -11.95       1.81     -30.23       1.55      18.01       0.09       9.05       0.95      27.06       1.01       0.       0.      -0.01       0.01      -0.01       0.01      18.01       0.09       9.05       0.95      27.06       1.00      -0.26       0.36      -2.91       2.08      -3.17       1.84      17.91       0.24       9.39       0.67      27.30       0.44      17.91       0.24       9.38       0.67      27.29       0.44      -0.36       0.03      -2.57       1.15      -2.94       1.11
>         10        110       0.       0.       0.       0.       0.       0.      -0.07       0.01      -0.49       0.07      -0.56       0.06     -18.20       0.28     -11.46       1.85     -29.66       1.58     -18.28       0.27     -11.95       1.81     -30.23       1.55      18.01       0.09       9.05       0.95      27.06       1.01       0.       0.      -0.01       0.01      -0.01       0.01      18.01       0.09       9.05       0.95      27.06       1.00      -0.26       0.36      -2.91       2.08      -3.17       1.84      17.91       0.24       9.39       0.67      27.30       0.44      17.91       0.24       9.38       0.67      27.29       0.44      -0.36       0.03      -2.57       1.15      -2.93       1.11
71c71
<         18        207       0.       0.       0.       0.       0.       0.      -0.01       0.       0.       0.      -0.01       0.      -0.02       0.07      -0.18       0.08      -0.20       0.06      -0.03       0.07      -0.18       0.08      -0.21       0.06       0.52       0.14      -0.75       0.33      -0.23       0.20       0.       0.       0.       0.       0.       0.       0.52       0.14      -0.75       0.33      -0.23       0.20       0.49       0.16      -0.93       0.29      -0.44       0.13       0.03       0.08       0.16       0.06       0.19       0.08       0.03       0.08       0.16       0.06       0.19       0.08       0.       0.04      -0.02       0.03      -0.02       0.02
>         18        207       0.       0.       0.       0.       0.       0.      -0.01       0.       0.       0.      -0.01       0.      -0.02       0.07      -0.18       0.08      -0.20       0.06      -0.03       0.07      -0.18       0.08      -0.21       0.06       0.52       0.14      -0.75       0.33      -0.23       0.20       0.       0.       0.       0.       0.       0.       0.52       0.14      -0.75       0.33      -0.23       0.20       0.49       0.16      -0.93       0.29      -0.44       0.13       0.03       0.08       0.16       0.06       0.19       0.08       0.03       0.08       0.16       0.06       0.19       0.08       0.       0.04      -0.02       0.03      -0.02       0.01
### Maximum absolute error in matching lines = 1.00e-02 at line 16 field 59
### Maximum relative error in matching lines = 1.00e+00 at line 71 field 68
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