possible FAILURE:  check mr_les.out.dif
/home/spap/amber11/test/evb/malon_dbonds_umb_dg_UFF_3DG_qi_full_corrF
311c311
<  Vumb_i =           0.0019          1.7361
>  Vumb_i =           0.0018          1.7361
### Maximum absolute error in matching lines = 1.00e-04 at line 311 field 3
### Maximum relative error in matching lines = 5.56e-02 at line 311 field 3
---------------------------------------
possible FAILURE:  check mp_les.out.dif
/home/spap/amber11/test/evb/malon_dbonds_umb_dg_UFF_3DG_qi_full_corrF
301c301
<  Vumb_i =           0.0019          1.7361
>  Vumb_i =           0.0018          1.7361
### Maximum absolute error in matching lines = 1.00e-04 at line 301 field 3
### Maximum relative error in matching lines = 5.56e-02 at line 301 field 3
---------------------------------------
possible FAILURE:  check evbout.dif
/home/spap/amber11/test/evb/malon_dbonds_umb_dg_UFF_3DG_qi_full_corrF
158c158
<             0.00396164           19.38711526         -515.49226027
>             0.00396529           19.38711638         -515.49226964
### Maximum absolute error in matching lines = 3.65e-06 at line 158 field 1
### Maximum relative error in matching lines = 9.21e-04 at line 158 field 1
---------------------------------------
possible FAILURE:  check mdout.trxox_md.dif
/home/spap/amber11/test/gb7_trx
64,65c64,65
<  NSTEP =        1   TIME(PS) =    2405.011  TEMP(K) =   313.38  PRESS =     0.
<  Etot   =     -1176.3994  EKtot   =      1284.0830  EPtot      =     -2460.4824
---
>  NSTEP =        1   TIME(PS) =    2405.011  TEMP(K) =   313.33  PRESS =     0.
>  Etot   =     -1757.0861  EKtot   =      1283.8962  EPtot      =     -3040.9823
68c68
<  EELEC  =     -7883.3799  EGB     =     -1938.5736  RESTRAINT  =         0.
---
>  EELEC  =     -7883.3799  EGB     =     -2519.0736  RESTRAINT  =         0.
70,182c70,182
<  NSTEP =        2   TIME(PS) =    2405.012  TEMP(K) =   308.88  PRESS =     0.
<  Etot   =     -1175.9171  EKtot   =      1265.6542  EPtot      =     -2441.5714
<  BOND   =       356.2949  ANGLE   =       880.7869  DIHED      =       581.0273
<  1-4 NB =       358.0787  1-4 EEL =      5973.8248  VDWAALS    =      -770.1369
<  EELEC  =     -7882.6678  EGB     =     -1938.7792  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =        3   TIME(PS) =    2405.013  TEMP(K) =   305.61  PRESS =     0.
<  Etot   =     -1175.5846  EKtot   =      1252.2537  EPtot      =     -2427.8382
<  BOND   =       365.3599  ANGLE   =       883.8226  DIHED      =       580.8512
<  1-4 NB =       358.6009  1-4 EEL =      5973.9444  VDWAALS    =      -769.4894
<  EELEC  =     -7882.0683  EGB     =     -1938.8596  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =        4   TIME(PS) =    2405.014  TEMP(K) =   304.80  PRESS =     0.
<  Etot   =     -1175.5277  EKtot   =      1248.9617  EPtot      =     -2424.4894
<  BOND   =       366.3363  ANGLE   =       885.3304  DIHED      =       580.0962
<  1-4 NB =       359.0997  1-4 EEL =      5974.3494  VDWAALS    =      -769.1565
<  EELEC  =     -7881.7949  EGB     =     -1938.7502  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =        5   TIME(PS) =    2405.015  TEMP(K) =   306.69  PRESS =     0.
<  Etot   =     -1175.7569  EKtot   =      1256.6885  EPtot      =     -2432.4455
<  BOND   =       359.1561  ANGLE   =       884.7776  DIHED      =       578.7761
<  1-4 NB =       359.5279  1-4 EEL =      5975.0419  VDWAALS    =      -769.2964
<  EELEC  =     -7882.0203  EGB     =     -1938.4083  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =        6   TIME(PS) =    2405.016  TEMP(K) =   310.42  PRESS =     0.
<  Etot   =     -1176.1669  EKtot   =      1271.9858  EPtot      =     -2448.1528
<  BOND   =       346.5977  ANGLE   =       882.9157  DIHED      =       576.9652
<  1-4 NB =       359.8669  1-4 EEL =      5976.0077  VDWAALS    =      -769.8087
<  EELEC  =     -7882.8581  EGB     =     -1937.8393  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =        7   TIME(PS) =    2405.017  TEMP(K) =   314.50  PRESS =     0.
<  Etot   =     -1176.5754  EKtot   =      1288.6732  EPtot      =     -2465.2486
<  BOND   =       333.2398  ANGLE   =       881.2113  DIHED      =       574.8123
<  1-4 NB =       360.1203  1-4 EEL =      5977.2210  VDWAALS    =      -770.4062
<  EELEC  =     -7884.3585  EGB     =     -1937.0886  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =        8   TIME(PS) =    2405.018  TEMP(K) =   317.39  PRESS =     0.
<  Etot   =     -1176.8114  EKtot   =      1300.5472  EPtot      =     -2477.3586
<  BOND   =       323.7751  ANGLE   =       880.9346  DIHED      =       572.5400
<  1-4 NB =       360.2901  1-4 EEL =      5978.6482  VDWAALS    =      -770.8103
<  EELEC  =     -7886.5136  EGB     =     -1936.2228  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =        9   TIME(PS) =    2405.019  TEMP(K) =   318.23  PRESS =     0.
<  Etot   =     -1176.7832  EKtot   =      1303.9749  EPtot      =     -2480.7580
<  BOND   =       321.3248  ANGLE   =       882.3389  DIHED      =       570.4259
<  1-4 NB =       360.3588  1-4 EEL =      5980.2493  VDWAALS    =      -770.8894
<  EELEC  =     -7889.2645  EGB     =     -1935.3019  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       10   TIME(PS) =    2405.020  TEMP(K) =   317.10  PRESS =     0.
<  Etot   =     -1176.5075  EKtot   =      1299.3326  EPtot      =     -2475.8401
<  BOND   =       326.3779  ANGLE   =       884.3067  DIHED      =       568.7627
<  1-4 NB =       360.2969  1-4 EEL =      5981.9787  VDWAALS    =      -770.6799
<  EELEC  =     -7892.5065  EGB     =     -1934.3767  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       11   TIME(PS) =    2405.021  TEMP(K) =   315.01  PRESS =     0.
<  Etot   =     -1176.0988  EKtot   =      1290.7731  EPtot      =     -2466.8719
<  BOND   =       336.7218  ANGLE   =       884.6322  DIHED      =       567.8055
<  1-4 NB =       360.0954  1-4 EEL =      5983.7843  VDWAALS    =      -770.3390
<  EELEC  =     -7896.0918  EGB     =     -1933.4802  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       12   TIME(PS) =    2405.022  TEMP(K) =   313.47  PRESS =     0.
<  Etot   =     -1175.7228  EKtot   =      1284.4841  EPtot      =     -2460.2069
<  BOND   =       348.3505  ANGLE   =       880.8563  DIHED      =       567.7218
<  1-4 NB =       359.8016  1-4 EEL =      5985.6071  VDWAALS    =      -770.0846
<  EELEC  =     -7899.8369  EGB     =     -1932.6227  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       13   TIME(PS) =    2405.023  TEMP(K) =   313.87  PRESS =     0.
<  Etot   =     -1175.5430  EKtot   =      1286.1268  EPtot      =     -2461.6698
<  BOND   =       356.9761  ANGLE   =       871.3516  DIHED      =       568.5705
<  1-4 NB =       359.5300  1-4 EEL =      5987.3838  VDWAALS    =      -770.1243
<  EELEC  =     -7903.5372  EGB     =     -1931.8203  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       14   TIME(PS) =    2405.024  TEMP(K) =   316.86  PRESS =     0.
<  Etot   =     -1175.6530  EKtot   =      1298.3812  EPtot      =     -2474.0342
<  BOND   =       359.5725  ANGLE   =       856.2515  DIHED      =       570.3141
<  1-4 NB =       359.4373  1-4 EEL =      5989.0534  VDWAALS    =      -770.5660
<  EELEC  =     -7906.9923  EGB     =     -1931.1047  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       15   TIME(PS) =    2405.025  TEMP(K) =   322.03  PRESS =     0.
<  Etot   =     -1176.0368  EKtot   =      1319.5325  EPtot      =     -2495.5694
<  BOND   =       355.3924  ANGLE   =       837.8320  DIHED      =       572.8461
<  1-4 NB =       359.6770  1-4 EEL =      5990.5680  VDWAALS    =      -771.3490
<  EELEC  =     -7910.0375  EGB     =     -1930.4985  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       16   TIME(PS) =    2405.026  TEMP(K) =   327.94  PRESS =     0.
<  Etot   =     -1176.5603  EKtot   =      1343.7610  EPtot      =     -2520.3213
<  BOND   =       346.1129  ANGLE   =       820.1278  DIHED      =       576.0036
<  1-4 NB =       360.3566  1-4 EEL =      5991.9025  VDWAALS    =      -772.2603
<  EELEC  =     -7912.5735  EGB     =     -1929.9909  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       17   TIME(PS) =    2405.027  TEMP(K) =   332.66  PRESS =     0.
<  Etot   =     -1177.0331  EKtot   =      1363.1202  EPtot      =     -2540.1533
<  BOND   =       335.0921  ANGLE   =       807.8265  DIHED      =       579.5561
<  1-4 NB =       361.5113  1-4 EEL =      5993.0598  VDWAALS    =      -773.0408
<  EELEC  =     -7914.5843  EGB     =     -1929.5740  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       18   TIME(PS) =    2405.028  TEMP(K) =   334.45  PRESS =     0.
<  Etot   =     -1177.2729  EKtot   =      1370.4394  EPtot      =     -2547.7123
<  BOND   =       326.0409  ANGLE   =       804.7629  DIHED      =       583.1930
<  1-4 NB =       363.0926  1-4 EEL =      5994.0722  VDWAALS    =      -773.5062
<  EELEC  =     -7916.1367  EGB     =     -1929.2311  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       19   TIME(PS) =    2405.029  TEMP(K) =   332.42  PRESS =     0.
<  Etot   =     -1177.1690  EKtot   =      1362.1147  EPtot      =     -2539.2837
<  BOND   =       321.6195  ANGLE   =       812.5161  DIHED      =       586.5353
<  1-4 NB =       364.9647  1-4 EEL =      5994.9946  VDWAALS    =      -773.6194
<  EELEC  =     -7917.3603  EGB     =     -1928.9343  RESTRAINT  =         0.
<  ------------------------------------------------------------------------------
<  NSTEP =       20   TIME(PS) =    2405.030  TEMP(K) =   326.95  PRESS =     0.
<  Etot   =     -1176.7408  EKtot   =      1339.7265  EPtot      =     -2516.4673
<  BOND   =       322.4884  ANGLE   =       829.6421  DIHED      =       589.1792
<  1-4 NB =       366.9053  1-4 EEL =      5995.8953  VDWAALS    =      -773.4970
<  EELEC  =     -7918.4160  EGB     =     -1928.6646  RESTRAINT  =         0.
---
>  NSTEP =        2   TIME(PS) =    2405.012  TEMP(K) =   308.77  PRESS =     0.
>  Etot   =     -1756.6141  EKtot   =      1265.2240  EPtot      =     -3021.8381
>  BOND   =       355.9128  ANGLE   =       881.4557  DIHED      =       581.0664
>  1-4 NB =       358.0914  1-4 EEL =      5973.6683  VDWAALS    =      -770.1265
>  EELEC  =     -7882.3770  EGB     =     -2519.5294  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =        3   TIME(PS) =    2405.013  TEMP(K) =   305.51  PRESS =     0.
>  Etot   =     -1756.2967  EKtot   =      1251.8528  EPtot      =     -3008.1495
>  BOND   =       364.3292  ANGLE   =       885.8156  DIHED      =       580.9453
>  1-4 NB =       358.6346  1-4 EEL =      5973.4800  VDWAALS    =      -769.4621
>  EELEC  =     -7881.1944  EGB     =     -2520.6978  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =        4   TIME(PS) =    2405.014  TEMP(K) =   304.73  PRESS =     0.
>  Etot   =     -1756.2525  EKtot   =      1248.6447  EPtot      =     -3004.8972
>  BOND   =       364.5785  ANGLE   =       889.2516  DIHED      =       580.2320
>  1-4 NB =       359.1570  1-4 EEL =      5973.4397  VDWAALS    =      -769.1131
>  EELEC  =     -7880.0538  EGB     =     -2522.3890  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =        5   TIME(PS) =    2405.015  TEMP(K) =   306.60  PRESS =     0.
>  Etot   =     -1756.4916  EKtot   =      1256.3057  EPtot      =     -3012.7973
>  BOND   =       356.7858  ANGLE   =       891.1300  DIHED      =       578.9082
>  1-4 NB =       359.6066  1-4 EEL =      5973.5712  VDWAALS    =      -769.2485
>  EELEC  =     -7879.1465  EGB     =     -2524.4041  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =        6   TIME(PS) =    2405.016  TEMP(K) =   310.24  PRESS =     0.
>  Etot   =     -1756.9046  EKtot   =      1271.2509  EPtot      =     -3028.1555
>  BOND   =       343.8641  ANGLE   =       892.0595  DIHED      =       577.0180
>  1-4 NB =       359.9609  1-4 EEL =      5973.8897  VDWAALS    =      -769.7788
>  EELEC  =     -7878.6156  EGB     =     -2526.5533  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =        7   TIME(PS) =    2405.017  TEMP(K) =   314.15  PRESS =     0.
>  Etot   =     -1757.3105  EKtot   =      1287.2486  EPtot      =     -3044.5591
>  BOND   =       330.4291  ANGLE   =       893.3393  DIHED      =       574.6848
>  1-4 NB =       360.2215  1-4 EEL =      5974.4032  VDWAALS    =      -770.4242
>  EELEC  =     -7878.5528  EGB     =     -2528.6600  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =        8   TIME(PS) =    2405.018  TEMP(K) =   316.80  PRESS =     0.
>  Etot   =     -1757.5392  EKtot   =      1298.1367  EPtot      =     -3055.6758
>  BOND   =       321.1120  ANGLE   =       896.0592  DIHED      =       572.1147
>  1-4 NB =       360.3895  1-4 EEL =      5975.1143  VDWAALS    =      -770.9070
>  EELEC  =     -7879.0025  EGB     =     -2530.5559  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =        9   TIME(PS) =    2405.019  TEMP(K) =   317.36  PRESS =     0.
>  Etot   =     -1757.4991  EKtot   =      1300.4112  EPtot      =     -3057.9103
>  BOND   =       318.9072  ANGLE   =       900.2752  DIHED      =       569.5784
>  1-4 NB =       360.4473  1-4 EEL =      5976.0209  VDWAALS    =      -771.0913
>  EELEC  =     -7879.9686  EGB     =     -2532.0793  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       10   TIME(PS) =    2405.020  TEMP(K) =   315.95  PRESS =     0.
>  Etot   =     -1757.2080  EKtot   =      1294.6394  EPtot      =     -3051.8474
>  BOND   =       324.1644  ANGLE   =       904.6420  DIHED      =       567.3728
>  1-4 NB =       360.3646  1-4 EEL =      5977.1156  VDWAALS    =      -771.0060
>  EELEC  =     -7881.4171  EGB     =     -2533.0838  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       11   TIME(PS) =    2405.021  TEMP(K) =   313.65  PRESS =     0.
>  Etot   =     -1756.7824  EKtot   =      1285.2062  EPtot      =     -3041.9886
>  BOND   =       334.5710  ANGLE   =       906.6930  DIHED      =       565.7679
>  1-4 NB =       360.1296  1-4 EEL =      5978.3841  VDWAALS    =      -770.8017
>  EELEC  =     -7883.2763  EGB     =     -2533.4562  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       12   TIME(PS) =    2405.022  TEMP(K) =   312.02  PRESS =     0.
>  Etot   =     -1756.3950  EKtot   =      1278.5354  EPtot      =     -3034.9305
>  BOND   =       346.0934  ANGLE   =       903.7035  DIHED      =       564.9577
>  1-4 NB =       359.7858  1-4 EEL =      5979.8034  VDWAALS    =      -770.6933
>  EELEC  =     -7885.4370  EGB     =     -2533.1440  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       13   TIME(PS) =    2405.023  TEMP(K) =   312.49  PRESS =     0.
>  Etot   =     -1756.2138  EKtot   =      1280.4483  EPtot      =     -3036.6622
>  BOND   =       354.4938  ANGLE   =       893.8464  DIHED      =       565.0383
>  1-4 NB =       359.4438  1-4 EEL =      5981.3429  VDWAALS    =      -770.8892
>  EELEC  =     -7887.7594  EGB     =     -2532.1788  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       14   TIME(PS) =    2405.024  TEMP(K) =   315.71  PRESS =     0.
>  Etot   =     -1756.3336  EKtot   =      1293.6306  EPtot      =     -3049.9642
>  BOND   =       356.8515  ANGLE   =       877.2016  DIHED      =       566.0181
>  1-4 NB =       359.2587  1-4 EEL =      5982.9681  VDWAALS    =      -771.4970
>  EELEC  =     -7890.0890  EGB     =     -2530.6762  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       15   TIME(PS) =    2405.025  TEMP(K) =   321.22  PRESS =     0.
>  Etot   =     -1756.7335  EKtot   =      1316.2121  EPtot      =     -3072.9456
>  BOND   =       352.5409  ANGLE   =       856.1926  DIHED      =       567.8405
>  1-4 NB =       359.3858  1-4 EEL =      5984.6466  VDWAALS    =      -772.4495
>  EELEC  =     -7892.2814  EGB     =     -2528.8211  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       16   TIME(PS) =    2405.026  TEMP(K) =   327.53  PRESS =     0.
>  Etot   =     -1757.2795  EKtot   =      1342.0981  EPtot      =     -3099.3776
>  BOND   =       343.3343  ANGLE   =       835.1977  DIHED      =       570.3891
>  1-4 NB =       359.9380  1-4 EEL =      5986.3548  VDWAALS    =      -773.5242
>  EELEC  =     -7894.2292  EGB     =     -2526.8381  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       17   TIME(PS) =    2405.027  TEMP(K) =   332.63  PRESS =     0.
>  Etot   =     -1757.7742  EKtot   =      1362.9954  EPtot      =     -3120.7696
>  BOND   =       332.6283  ANGLE   =       819.3802  DIHED      =       573.4717
>  1-4 NB =       360.9573  1-4 EEL =      5988.0816  VDWAALS    =      -774.4557
>  EELEC  =     -7895.8831  EGB     =     -2524.9498  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       18   TIME(PS) =    2405.028  TEMP(K) =   334.69  PRESS =     0.
>  Etot   =     -1758.0275  EKtot   =      1371.4084  EPtot      =     -3129.4359
>  BOND   =       324.1043  ANGLE   =       813.0800  DIHED      =       576.8044
>  1-4 NB =       362.4027  1-4 EEL =      5989.8291  VDWAALS    =      -775.0584
>  EELEC  =     -7897.2585  EGB     =     -2523.3396  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       19   TIME(PS) =    2405.029  TEMP(K) =   332.76  PRESS =     0.
>  Etot   =     -1757.9316  EKtot   =      1363.4975  EPtot      =     -3121.4290
>  BOND   =       320.3383  ANGLE   =       818.3097  DIHED      =       580.0239
>  1-4 NB =       364.1452  1-4 EEL =      5991.6090  VDWAALS    =      -775.2948
>  EELEC  =     -7898.4250  EGB     =     -2522.1353  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
>  NSTEP =       20   TIME(PS) =    2405.030  TEMP(K) =   327.20  PRESS =     0.
>  Etot   =     -1757.5034  EKtot   =      1340.7135  EPtot      =     -3098.2169
>  BOND   =       321.8802  ANGLE   =       833.9188  DIHED      =       582.7330
>  1-4 NB =       365.9693  1-4 EEL =      5993.4361  VDWAALS    =      -775.2781
>  EELEC  =     -7899.4827  EGB     =     -2521.3935  RESTRAINT  =         0.
185,189c185,189
<  NSTEP =       20   TIME(PS) =    2405.030  TEMP(K) =   317.63  PRESS =     0.
<  Etot   =     -1176.2930  EKtot   =      1301.5307  EPtot      =     -2477.8238
<  BOND   =       342.4444  ANGLE   =       861.5108  DIHED      =       576.3319
<  1-4 NB =       360.4601  1-4 EEL =      5983.5779  VDWAALS    =      -770.9929
<  EELEC  =     -7897.1499  EGB     =     -1934.0061  RESTRAINT  =         0.
---
>  NSTEP =       20   TIME(PS) =    2405.030  TEMP(K) =   317.17  PRESS =     0.
>  Etot   =     -1757.0088  EKtot   =      1299.6178  EPtot      =     -3056.6266
>  BOND   =       340.4489  ANGLE   =       873.4772  DIHED      =       573.7810
>  1-4 NB =       360.2940  1-4 EEL =      5980.0565  VDWAALS    =      -771.5948
>  EELEC  =     -7886.3915  EGB     =     -2526.6979  RESTRAINT  =         0.
192,196c192,196
<  NSTEP =       20   TIME(PS) =    2405.030  TEMP(K) =     8.85  PRESS =     0.
<  Etot   =         0.5535  EKtot   =        36.2464  EPtot      =        36.6982
<  BOND   =        15.2155  ANGLE   =        29.3699  DIHED      =         6.2159
<  1-4 NB =         2.1631  1-4 EEL =         7.8192  VDWAALS    =         1.3924
<  EELEC  =        13.6590  EGB     =         3.7451  RESTRAINT  =         0.
---
>  NSTEP =       20   TIME(PS) =    2405.030  TEMP(K) =     9.01  PRESS =     0.
>  Etot   =         0.5725  EKtot   =        36.9097  EPtot      =        37.3832
>  BOND   =        15.2334  ANGLE   =        30.9259  DIHED      =         6.1084
>  1-4 NB =         1.8946  1-4 EEL =         6.6045  VDWAALS    =         1.9822
>  EELEC  =         7.1903  EGB     =         4.7893  RESTRAINT  =         0.
---------------------------------------
possible FAILURE:  check mdout.tip5p.dif
/home/spap/amber11/test/tip5p
259,260d258
<  EKCMT  =         0.237  VIRIAL  =        15.560  VOLUME     =         0.000
<                                                     Density    =         0.
---------------------------------------
