possible FAILURE: (ignored)  check campTI.out.dif
/home/st/Downloads/amber22/test/pmemdTI/campTI
139c139
<  Etot   =     -7493.5124  EKtot   =      2139.0193  EPtot      =     -9632.5316
---
>  Etot   =     -7493.4706  EKtot   =      2139.0611  EPtot      =     -9632.5316
143c143
<  EKCMT  =      1041.1462  VIRIAL  =      1665.9226  VOLUME     =     42036.1438
---
>  EKCMT  =      1041.1666  VIRIAL  =      1665.9226  VOLUME     =     42036.1438
149c149
<  Etot   =     -7493.5124  EKtot   =      2139.0193  EPtot      =     -9632.5316
---
>  Etot   =     -7493.4706  EKtot   =      2139.0611  EPtot      =     -9632.5316
153c153
<  EKCMT  =      1041.1462  VIRIAL  =      1665.9226  VOLUME     =     42036.1438
---
>  EKCMT  =      1041.1666  VIRIAL  =      1665.9226  VOLUME     =     42036.1438
158,159c158,159
<  NSTEP =        3   TIME(PS) =       0.003  TEMP(K) =   307.04  PRESS =  -836.5
<  Etot   =     -7495.0413  EKtot   =      2171.2403  EPtot      =     -9666.2815
---
>  NSTEP =        3   TIME(PS) =       0.003  TEMP(K) =   307.05  PRESS =  -836.4
>  Etot   =     -7494.9995  EKtot   =      2171.2818  EPtot      =     -9666.2813
161,163c161,163
<  1-4 NB =        11.0757  1-4 EEL =       -94.0936  VDWAALS    =      1300.0421
<  EELEC  =    -10968.6174  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =      1061.0009  VIRIAL  =      1820.1528  VOLUME     =     42034.8514
---
>  1-4 NB =        11.0757  1-4 EEL =       -94.0936  VDWAALS    =      1300.0420
>  EELEC  =    -10968.6172  EHBOND  =         0.  RESTRAINT  =         0.
>  EKCMT  =      1061.0214  VIRIAL  =      1820.1525  VOLUME     =     42034.8514
168,169c168,169
<  NSTEP =        3   TIME(PS) =       0.003  TEMP(K) =   307.04  PRESS =  -836.5
<  Etot   =     -7495.0413  EKtot   =      2171.2403  EPtot      =     -9666.2815
---
>  NSTEP =        3   TIME(PS) =       0.003  TEMP(K) =   307.05  PRESS =  -836.4
>  Etot   =     -7494.9995  EKtot   =      2171.2818  EPtot      =     -9666.2813
171,173c171,173
<  1-4 NB =        11.0757  1-4 EEL =       -94.0936  VDWAALS    =      1300.0421
<  EELEC  =    -10968.6174  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =      1061.0009  VIRIAL  =      1820.1528  VOLUME     =     42034.8514
---
>  1-4 NB =        11.0757  1-4 EEL =       -94.0936  VDWAALS    =      1300.0420
>  EELEC  =    -10968.6172  EHBOND  =         0.  RESTRAINT  =         0.
>  EKCMT  =      1061.0214  VIRIAL  =      1820.1525  VOLUME     =     42034.8514
178,179c178,179
<  NSTEP =        4   TIME(PS) =       0.004  TEMP(K) =   312.96  PRESS = -1000.6
<  Etot   =     -7495.5227  EKtot   =      2213.1012  EPtot      =     -9708.6239
---
>  NSTEP =        4   TIME(PS) =       0.004  TEMP(K) =   312.97  PRESS = -1000.6
>  Etot   =     -7495.4809  EKtot   =      2213.1421  EPtot      =     -9708.6230
181,183c181,183
<  1-4 NB =        10.7797  1-4 EEL =       -93.8765  VDWAALS    =      1273.3213
<  EELEC  =    -10982.5456  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =      1088.8934  VIRIAL  =      1996.9837  VOLUME     =     42033.2813
---
>  1-4 NB =        10.7797  1-4 EEL =       -93.8765  VDWAALS    =      1273.3212
>  EELEC  =    -10982.5447  EHBOND  =         0.  RESTRAINT  =         0.
>  EKCMT  =      1088.9139  VIRIAL  =      1996.9818  VOLUME     =     42033.2814
188,189c188,189
<  NSTEP =        4   TIME(PS) =       0.004  TEMP(K) =   312.96  PRESS = -1000.6
<  Etot   =     -7495.5227  EKtot   =      2213.1012  EPtot      =     -9708.6239
---
>  NSTEP =        4   TIME(PS) =       0.004  TEMP(K) =   312.97  PRESS = -1000.6
>  Etot   =     -7495.4809  EKtot   =      2213.1421  EPtot      =     -9708.6230
191,193c191,193
<  1-4 NB =        10.7797  1-4 EEL =       -93.8765  VDWAALS    =      1273.3213
<  EELEC  =    -10982.5456  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =      1088.8934  VIRIAL  =      1996.9837  VOLUME     =     42033.2813
---
>  1-4 NB =        10.7797  1-4 EEL =       -93.8765  VDWAALS    =      1273.3212
>  EELEC  =    -10982.5447  EHBOND  =         0.  RESTRAINT  =         0.
>  EKCMT  =      1088.9139  VIRIAL  =      1996.9818  VOLUME     =     42033.2814
198,203c198,203
<  NSTEP =        5   TIME(PS) =       0.005  TEMP(K) =   319.00  PRESS = -1142.5
<  Etot   =     -7495.7367  EKtot   =      2255.7990  EPtot      =     -9751.5357
<  BOND   =        28.7213  ANGLE   =        29.3799  DIHED      =        24.1331
<  1-4 NB =        10.5016  1-4 EEL =       -93.6366  VDWAALS    =      1250.6284
<  EELEC  =    -11001.2634  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =      1115.8094  VIRIAL  =      2152.6504  VOLUME     =     42031.4037
---
>  NSTEP =        5   TIME(PS) =       0.005  TEMP(K) =   319.01  PRESS = -1142.5
>  Etot   =     -7495.6950  EKtot   =      2255.8387  EPtot      =     -9751.5336
>  BOND   =        28.7213  ANGLE   =        29.3800  DIHED      =        24.1331
>  1-4 NB =        10.5016  1-4 EEL =       -93.6366  VDWAALS    =      1250.6285
>  EELEC  =    -11001.2616  EHBOND  =         0.  RESTRAINT  =         0.
>  EKCMT  =      1115.8298  VIRIAL  =      2152.6458  VOLUME     =     42031.4038
208,213c208,213
<  NSTEP =        5   TIME(PS) =       0.005  TEMP(K) =   319.00  PRESS = -1142.5
<  Etot   =     -7495.7367  EKtot   =      2255.7990  EPtot      =     -9751.5357
<  BOND   =        28.7213  ANGLE   =        29.3799  DIHED      =        24.1331
<  1-4 NB =        10.5016  1-4 EEL =       -93.6366  VDWAALS    =      1250.6284
<  EELEC  =    -11001.2634  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =      1115.8094  VIRIAL  =      2152.6504  VOLUME     =     42031.4037
---
>  NSTEP =        5   TIME(PS) =       0.005  TEMP(K) =   319.01  PRESS = -1142.5
>  Etot   =     -7495.6950  EKtot   =      2255.8387  EPtot      =     -9751.5336
>  BOND   =        28.7213  ANGLE   =        29.3800  DIHED      =        24.1331
>  1-4 NB =        10.5016  1-4 EEL =       -93.6366  VDWAALS    =      1250.6285
>  EELEC  =    -11001.2616  EHBOND  =         0.  RESTRAINT  =         0.
>  EKCMT  =      1115.8298  VIRIAL  =      2152.6458  VOLUME     =     42031.4038
218,223c218,223
<  NSTEP =        6   TIME(PS) =       0.006  TEMP(K) =   324.69  PRESS = -1251.5
<  Etot   =     -7495.8975  EKtot   =      2296.0318  EPtot      =     -9791.9293
<  BOND   =        27.2185  ANGLE   =        29.5961  DIHED      =        24.3343
<  1-4 NB =        10.2550  1-4 EEL =       -93.4012  VDWAALS    =      1233.7568
<  EELEC  =    -11023.6888  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =      1138.1161  VIRIAL  =      2273.8215  VOLUME     =     42029.2600
---
>  NSTEP =        6   TIME(PS) =       0.006  TEMP(K) =   324.70  PRESS = -1251.5
>  Etot   =     -7495.8558  EKtot   =      2296.0701  EPtot      =     -9791.9258
>  BOND   =        27.2186  ANGLE   =        29.5962  DIHED      =        24.3343
>  1-4 NB =        10.2550  1-4 EEL =       -93.4012  VDWAALS    =      1233.7571
>  EELEC  =    -11023.6858  EHBOND  =         0.  RESTRAINT  =         0.
>  EKCMT  =      1138.1364  VIRIAL  =      2273.8134  VOLUME     =     42029.2602
225c225
<  DV/DL  =         5.5179
---
>  DV/DL  =         5.5178
228,233c228,233
<  NSTEP =        6   TIME(PS) =       0.006  TEMP(K) =   324.69  PRESS = -1251.5
<  Etot   =     -7495.8975  EKtot   =      2296.0318  EPtot      =     -9791.9293
<  BOND   =        27.2185  ANGLE   =        29.5961  DIHED      =        24.3343
<  1-4 NB =        10.2550  1-4 EEL =       -93.4012  VDWAALS    =      1233.7568
<  EELEC  =    -11023.6888  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =      1138.1161  VIRIAL  =      2273.8215  VOLUME     =     42029.2600
---
>  NSTEP =        6   TIME(PS) =       0.006  TEMP(K) =   324.70  PRESS = -1251.5
>  Etot   =     -7495.8558  EKtot   =      2296.0701  EPtot      =     -9791.9258
>  BOND   =        27.2186  ANGLE   =        29.5962  DIHED      =        24.3343
>  1-4 NB =        10.2550  1-4 EEL =       -93.4012  VDWAALS    =      1233.7571
>  EELEC  =    -11023.6858  EHBOND  =         0.  RESTRAINT  =         0.
>  EKCMT  =      1138.1364  VIRIAL  =      2273.8134  VOLUME     =     42029.2602
235c235
<  DV/DL  =         5.5179
---
>  DV/DL  =         5.5178
238,243c238,243
<  NSTEP =        7   TIME(PS) =       0.007  TEMP(K) =   329.91  PRESS = -1328.6
<  Etot   =     -7496.0367  EKtot   =      2332.9581  EPtot      =     -9828.9949
<  BOND   =        26.3205  ANGLE   =        29.6794  DIHED      =        24.5631
<  1-4 NB =        10.0493  1-4 EEL =       -93.2000  VDWAALS    =      1222.3538
<  EELEC  =    -11048.7609  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =      1155.5096  VIRIAL  =      2361.0832  VOLUME     =     42026.9122
---
>  NSTEP =        7   TIME(PS) =       0.007  TEMP(K) =   329.92  PRESS = -1328.5
>  Etot   =     -7495.9950  EKtot   =      2332.9947  EPtot      =     -9828.9898
>  BOND   =        26.3206  ANGLE   =        29.6795  DIHED      =        24.5631
>  1-4 NB =        10.0493  1-4 EEL =       -93.2000  VDWAALS    =      1222.3542
>  EELEC  =    -11048.7565  EHBOND  =         0.  RESTRAINT  =         0.
>  EKCMT  =      1155.5297  VIRIAL  =      2361.0712  VOLUME     =     42026.9124
245c245
<  DV/DL  =        -0.8236
---
>  DV/DL  =        -0.8237
248,253c248,253
<  NSTEP =        7   TIME(PS) =       0.007  TEMP(K) =   329.91  PRESS = -1328.6
<  Etot   =     -7496.0367  EKtot   =      2332.9581  EPtot      =     -9828.9949
<  BOND   =        26.3205  ANGLE   =        29.6794  DIHED      =        24.5631
<  1-4 NB =        10.0493  1-4 EEL =       -93.2000  VDWAALS    =      1222.3538
<  EELEC  =    -11048.7609  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =      1155.5096  VIRIAL  =      2361.0832  VOLUME     =     42026.9122
---
>  NSTEP =        7   TIME(PS) =       0.007  TEMP(K) =   329.92  PRESS = -1328.5
>  Etot   =     -7495.9950  EKtot   =      2332.9947  EPtot      =     -9828.9898
>  BOND   =        26.3206  ANGLE   =        29.6795  DIHED      =        24.5631
>  1-4 NB =        10.0493  1-4 EEL =       -93.2000  VDWAALS    =      1222.3542
>  EELEC  =    -11048.7565  EHBOND  =         0.  RESTRAINT  =         0.
>  EKCMT  =      1155.5297  VIRIAL  =      2361.0712  VOLUME     =     42026.9124
255c255
<  DV/DL  =        -0.8236
---
>  DV/DL  =        -0.8237
258,263c258,263
<  NSTEP =        8   TIME(PS) =       0.008  TEMP(K) =   334.66  PRESS = -1377.7
<  Etot   =     -7496.1944  EKtot   =      2366.5309  EPtot      =     -9862.7252
<  BOND   =        26.0815  ANGLE   =        29.6216  DIHED      =        24.8101
<  1-4 NB =         9.8901  1-4 EEL =       -93.0630  VDWAALS    =      1215.4806
<  EELEC  =    -11075.5461  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =      1168.7568  VIRIAL  =      2418.8680  VOLUME     =     42024.4200
---
>  NSTEP =        8   TIME(PS) =       0.008  TEMP(K) =   334.67  PRESS = -1377.7
>  Etot   =     -7496.1527  EKtot   =      2366.5657  EPtot      =     -9862.7184
>  BOND   =        26.0817  ANGLE   =        29.6217  DIHED      =        24.8101
>  1-4 NB =         9.8901  1-4 EEL =       -93.0630  VDWAALS    =      1215.4813
>  EELEC  =    -11075.5402  EHBOND  =         0.  RESTRAINT  =         0.
>  EKCMT  =      1168.7767  VIRIAL  =      2418.8515  VOLUME     =     42024.4203
268,273c268,273
<  NSTEP =        8   TIME(PS) =       0.008  TEMP(K) =   334.66  PRESS = -1377.7
<  Etot   =     -7496.1944  EKtot   =      2366.5309  EPtot      =     -9862.7252
<  BOND   =        26.0815  ANGLE   =        29.6216  DIHED      =        24.8101
<  1-4 NB =         9.8901  1-4 EEL =       -93.0630  VDWAALS    =      1215.4806
<  EELEC  =    -11075.5461  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =      1168.7568  VIRIAL  =      2418.8680  VOLUME     =     42024.4200
---
>  NSTEP =        8   TIME(PS) =       0.008  TEMP(K) =   334.67  PRESS = -1377.7
>  Etot   =     -7496.1527  EKtot   =      2366.5657  EPtot      =     -9862.7184
>  BOND   =        26.0817  ANGLE   =        29.6217  DIHED      =        24.8101
>  1-4 NB =         9.8901  1-4 EEL =       -93.0630  VDWAALS    =      1215.4813
>  EELEC  =    -11075.5402  EHBOND  =         0.  RESTRAINT  =         0.
>  EKCMT  =      1168.7767  VIRIAL  =      2418.8515  VOLUME     =     42024.4203
278,283c278,283
<  NSTEP =        9   TIME(PS) =       0.009  TEMP(K) =   338.95  PRESS = -1403.3
<  Etot   =     -7496.3779  EKtot   =      2396.8626  EPtot      =     -9893.2405
<  BOND   =        26.4478  ANGLE   =        29.4792  DIHED      =        25.0651
<  1-4 NB =         9.7809  1-4 EEL =       -93.0189  VDWAALS    =      1212.3000
<  EELEC  =    -11103.2947  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =      1178.7254  VIRIAL  =      2451.9554  VOLUME     =     42021.8359
---
>  NSTEP =        9   TIME(PS) =       0.009  TEMP(K) =   338.96  PRESS = -1403.3
>  Etot   =     -7496.3361  EKtot   =      2396.8957  EPtot      =     -9893.2318
>  BOND   =        26.4479  ANGLE   =        29.4793  DIHED      =        25.0651
>  1-4 NB =         9.7809  1-4 EEL =       -93.0189  VDWAALS    =      1212.3009
>  EELEC  =    -11103.2871  EHBOND  =         0.  RESTRAINT  =         0.
>  EKCMT  =      1178.7451  VIRIAL  =      2451.9343  VOLUME     =     42021.8362
288,293c288,293
<  NSTEP =        9   TIME(PS) =       0.009  TEMP(K) =   338.95  PRESS = -1403.3
<  Etot   =     -7496.3779  EKtot   =      2396.8626  EPtot      =     -9893.2405
<  BOND   =        26.4478  ANGLE   =        29.4792  DIHED      =        25.0651
<  1-4 NB =         9.7809  1-4 EEL =       -93.0189  VDWAALS    =      1212.3000
<  EELEC  =    -11103.2947  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =      1178.7254  VIRIAL  =      2451.9554  VOLUME     =     42021.8359
---
>  NSTEP =        9   TIME(PS) =       0.009  TEMP(K) =   338.96  PRESS = -1403.3
>  Etot   =     -7496.3361  EKtot   =      2396.8957  EPtot      =     -9893.2318
>  BOND   =        26.4479  ANGLE   =        29.4793  DIHED      =        25.0651
>  1-4 NB =         9.7809  1-4 EEL =       -93.0189  VDWAALS    =      1212.3009
>  EELEC  =    -11103.2871  EHBOND  =         0.  RESTRAINT  =         0.
>  EKCMT  =      1178.7451  VIRIAL  =      2451.9343  VOLUME     =     42021.8362
298,303c298,303
<  NSTEP =       10   TIME(PS) =       0.010  TEMP(K) =   342.79  PRESS = -1408.9
<  Etot   =     -7496.5726  EKtot   =      2424.0328  EPtot      =     -9920.6054
<  BOND   =        27.2935  ANGLE   =        29.3744  DIHED      =        25.3180
<  1-4 NB =         9.7246  1-4 EEL =       -93.0935  VDWAALS    =      1212.1153
<  EELEC  =    -11131.3378  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =      1186.1223  VIRIAL  =      2464.3011  VOLUME     =     42019.2039
---
>  NSTEP =       10   TIME(PS) =       0.010  TEMP(K) =   342.80  PRESS = -1408.8
>  Etot   =     -7496.5309  EKtot   =      2424.0640  EPtot      =     -9920.5949
>  BOND   =        27.2937  ANGLE   =        29.3745  DIHED      =        25.3180
>  1-4 NB =         9.7246  1-4 EEL =       -93.0935  VDWAALS    =      1212.1164
>  EELEC  =    -11131.3287  EHBOND  =         0.  RESTRAINT  =         0.
>  EKCMT  =      1186.1417  VIRIAL  =      2464.2753  VOLUME     =     42019.2044
305c305
<  DV/DL  =       -24.0059
---
>  DV/DL  =       -24.0060
308,313c308,313
<  NSTEP =       10   TIME(PS) =       0.010  TEMP(K) =   342.79  PRESS = -1408.9
<  Etot   =     -7496.5726  EKtot   =      2424.0328  EPtot      =     -9920.6054
<  BOND   =        27.2935  ANGLE   =        29.3744  DIHED      =        25.3180
<  1-4 NB =         9.7246  1-4 EEL =       -93.0935  VDWAALS    =      1212.1153
<  EELEC  =    -11131.3378  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =      1186.1223  VIRIAL  =      2464.3011  VOLUME     =     42019.2039
---
>  NSTEP =       10   TIME(PS) =       0.010  TEMP(K) =   342.80  PRESS = -1408.8
>  Etot   =     -7496.5309  EKtot   =      2424.0640  EPtot      =     -9920.5949
>  BOND   =        27.2937  ANGLE   =        29.3745  DIHED      =        25.3180
>  1-4 NB =         9.7246  1-4 EEL =       -93.0935  VDWAALS    =      1212.1164
>  EELEC  =    -11131.3287  EHBOND  =         0.  RESTRAINT  =         0.
>  EKCMT  =      1186.1417  VIRIAL  =      2464.2753  VOLUME     =     42019.2044
315c315
<  DV/DL  =       -24.0059
---
>  DV/DL  =       -24.0060
319,324c319,324
<  NSTEP =       10   TIME(PS) =       0.010  TEMP(K) =   325.18  PRESS = -1108.2
<  Etot   =     -7469.1455  EKtot   =      2299.5005  EPtot      =     -9768.6460
<  BOND   =        29.5821  ANGLE   =        29.1519  DIHED      =        24.3485
<  1-4 NB =        10.5107  1-4 EEL =       -93.6071  VDWAALS    =      1257.7749
<  EELEC  =    -11026.4070  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =      1117.3786  VIRIAL  =      2122.9778  VOLUME     =     42029.4665
---
>  NSTEP =       10   TIME(PS) =       0.010  TEMP(K) =   325.19  PRESS = -1108.1
>  Etot   =     -7469.1079  EKtot   =      2299.5343  EPtot      =     -9768.6422
>  BOND   =        29.5822  ANGLE   =        29.1520  DIHED      =        24.3485
>  1-4 NB =        10.5107  1-4 EEL =       -93.6071  VDWAALS    =      1257.7752
>  EELEC  =    -11026.4037  EHBOND  =         0.  RESTRAINT  =         0.
>  EKCMT  =      1117.3967  VIRIAL  =      2122.9688  VOLUME     =     42029.4667
326c326
<  DV/DL  =         4.3929
---
>  DV/DL  =         4.3928
331c331
<  Etot   =        79.5318  EKtot   =        96.0091  EPtot      =       101.8707
---
>  Etot   =        79.5193  EKtot   =        96.0020  EPtot      =       101.8672
333,335c333,335
<  1-4 NB =         0.6565  1-4 EEL =         0.5022  VDWAALS    =        44.7329
<  EELEC  =        57.8240  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =        53.7118  VIRIAL  =       309.5196  VOLUME     =         5.9132
---
>  1-4 NB =         0.6565  1-4 EEL =         0.5022  VDWAALS    =        44.7325
>  EELEC  =        57.8209  EHBOND  =         0.  RESTRAINT  =         0.
>  EKCMT  =        53.7145  VIRIAL  =       309.5117  VOLUME     =         5.9131
341,346c341,346
<  NSTEP =       10   TIME(PS) =       0.010  TEMP(K) =   325.18  PRESS = -1108.2
<  Etot   =     -7469.1455  EKtot   =      2299.5005  EPtot      =     -9768.6460
<  BOND   =        29.5821  ANGLE   =        29.1519  DIHED      =        24.3485
<  1-4 NB =        10.5107  1-4 EEL =       -93.6071  VDWAALS    =      1257.7749
<  EELEC  =    -11026.4070  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =      1117.3786  VIRIAL  =      2122.9778  VOLUME     =     42029.4665
---
>  NSTEP =       10   TIME(PS) =       0.010  TEMP(K) =   325.19  PRESS = -1108.1
>  Etot   =     -7469.1079  EKtot   =      2299.5343  EPtot      =     -9768.6422
>  BOND   =        29.5822  ANGLE   =        29.1520  DIHED      =        24.3485
>  1-4 NB =        10.5107  1-4 EEL =       -93.6071  VDWAALS    =      1257.7752
>  EELEC  =    -11026.4037  EHBOND  =         0.  RESTRAINT  =         0.
>  EKCMT  =      1117.3967  VIRIAL  =      2122.9688  VOLUME     =     42029.4667
348c348
<  DV/DL  =         4.3929
---
>  DV/DL  =         4.3928
353c353
<  Etot   =        79.5318  EKtot   =        96.0091  EPtot      =       101.8707
---
>  Etot   =        79.5193  EKtot   =        96.0020  EPtot      =       101.8672
355,357c355,357
<  1-4 NB =         0.6565  1-4 EEL =         0.5022  VDWAALS    =        44.7329
<  EELEC  =        57.8240  EHBOND  =         0.  RESTRAINT  =         0.
<  EKCMT  =        53.7118  VIRIAL  =       309.5196  VOLUME     =         5.9132
---
>  1-4 NB =         0.6565  1-4 EEL =         0.5022  VDWAALS    =        44.7325
>  EELEC  =        57.8209  EHBOND  =         0.  RESTRAINT  =         0.
>  EKCMT  =        53.7145  VIRIAL  =       309.5117  VOLUME     =         5.9131
364c364
<  Etot   =         0.  EKtot   =         0.  EPtot      =         4.3929
---
>  Etot   =         0.  EKtot   =         0.  EPtot      =         4.3928
370c370
<  DV/DL  =         4.3929
---
>  DV/DL  =         4.3928
---------------------------------------
possible FAILURE:  check mdout.MPI.dif
/home/st/Downloads/amber22/test/kmmd/kmmd_pmemd
322c322
<  BOND   =        49.40  ANGLE   =       105.00  DIHED      =       168.64
---
>  BOND   =        49.40  ANGLE   =       104.99  DIHED      =       168.64
370c370
<  BOND   =        43.16  ANGLE   =        91.49  DIHED      =       162.17
---
>  BOND   =        43.16  ANGLE   =        91.48  DIHED      =       162.17
419c419
<  1-4 NB =        37.13  1-4 EEL =      -806.07  VDWAALS    =       112.45
---
>  1-4 NB =        37.13  1-4 EEL =      -806.06  VDWAALS    =       112.45
738c738
<  BOND   =        30.69  ANGLE   =        88.18  DIHED      =       143.54
---
>  BOND   =        30.68  ANGLE   =        88.18  DIHED      =       143.54
786c786
<  BOND   =        29.81  ANGLE   =        80.79  DIHED      =       148.47
---
>  BOND   =        29.81  ANGLE   =        80.78  DIHED      =       148.47
833c833
<  Etot   =   4007330.54  EKtot   =       496.58  EPtot      =   4006833.95
---
>  Etot   =   4007330.53  EKtot   =       496.58  EPtot      =   4006833.95
873c873
<  Etot   =   4007365.58  EKtot   =       543.15  EPtot      =   4006822.43
---
>  Etot   =   4007365.58  EKtot   =       543.15  EPtot      =   4006822.42
918,919c918,919
<  EELEC  =        90.41  EHBOND  =         0.  RESTRAINT  =         0.40
<  EAMBER (non-restraint)  =       124.59
---
>  EELEC  =        90.41  EHBOND  =         0.  RESTRAINT  =         0.37
>  EAMBER (non-restraint)  =       124.61
---------------------------------------
