possible FAILURE:  check irest1_ntt2_igb1_ntc2.out.dif
/home/jonathan/amber14/test/cuda/gb_ala3
200c200
<  Etot   =         0.7325  EKtot   =         2.5349  EPtot      =         2.0741
>  Etot   =         0.7326  EKtot   =         2.5349  EPtot      =         2.0741
### Maximum absolute error in matching lines = 1.00e-04 at line 200 field 3
### Maximum relative error in matching lines = 1.37e-04 at line 200 field 3
---------------------------------------
possible FAILURE:  check mdout.dhfr_charmm_min.dif
/home/jonathan/amber14/test/cuda/chamber/dhfr
138c138
<      14      -5.3091E+3     6.7607E-1     5.7139     CG        584
>      14      -5.3091E+3     6.7615E-1     5.7144     CG        584
144c144
<      15      -5.2831E+3     5.0493     7.5151E+1     NE1       450
>      15      -5.2831E+3     5.0501     7.5168E+1     NE1       450
156c156
<      17      -5.3221E+3     8.6236E-1     8.9330     CE2       452
>      17      -5.3221E+3     8.6227E-1     8.9321     CE2       452
174c174
<      20      -5.3260E+3     1.1071     1.1526E+1     NH1      2457
>      20      -5.3260E+3     1.1072     1.1528E+1     NH1      2457
182c182
<      20      -5.3260E+3     1.1071     1.1526E+1     NH1      2457
>      20      -5.3260E+3     1.1072     1.1528E+1     NH1      2457
### Maximum absolute error in matching lines = 2.00e-03 at line 174 field 4
### Maximum relative error in matching lines = 1.74e-04 at line 174 field 4
---------------------------------------
possible FAILURE:  check mdout.dhfr_charmm_min.dif
/home/jonathan/amber14/test/cuda/chamber/dhfr_cmap
144c144
<      15      -5.3903E+3     3.8618     1.1186E+2     CA        615
>      15      -5.3903E+3     3.8623     1.1188E+2     CA        615
156c156
<      17      -5.4173E+3     1.9547     4.8088E+1     C         623
>      17      -5.4173E+3     1.9545     4.8113E+1     C         623
162c162
<      18      -5.4192E+3     1.1394     2.1406E+1     C         623
>      18      -5.4192E+3     1.1394     2.1414E+1     C         623
168c168
<      19      -5.4247E+3     9.0483E-1     2.1673E+1     CA        615
>      19      -5.4247E+3     9.0472E-1     2.1664E+1     CA        615
174c174
<      20      -5.4262E+3     1.3556     3.9936E+1     CA        615
>      20      -5.4262E+3     1.3559     3.9948E+1     CA        615
182c182
<      20      -5.4262E+3     1.3556     3.9936E+1     CA        615
>      20      -5.4262E+3     1.3559     3.9948E+1     CA        615
### Maximum absolute error in matching lines = 8.00e-03 at line 162 field 4
### Maximum relative error in matching lines = 3.74e-04 at line 162 field 4
---------------------------------------
possible FAILURE:  check nucleosome_min.out.dif
/home/jonathan/amber14/test/cuda/nucleosome
104c104
<      10      -1.0348E+5     1.0154     3.7357E+1     CG      18955
>      10      -1.0348E+5     1.0154     3.7356E+1     CG      18955
111c111
<      10      -1.0348E+5     1.0154     3.7357E+1     CG      18955
>      10      -1.0348E+5     1.0154     3.7356E+1     CG      18955
### Maximum absolute error in matching lines = 1.00e-03 at line 104 field 4
### Maximum relative error in matching lines = 2.68e-05 at line 104 field 4
---------------------------------------
possible FAILURE:  check nucleosome_md2_ntt0.out.dif
/home/jonathan/amber14/test/cuda/nucleosome
261c261
<  Etot   =         3.4250  EKtot   =        62.6282  EPtot      =        65.3240
>  Etot   =         3.4251  EKtot   =        62.6282  EPtot      =        65.3240
### Maximum absolute error in matching lines = 1.00e-04 at line 261 field 3
### Maximum relative error in matching lines = 2.92e-05 at line 261 field 3
---------------------------------------
possible FAILURE:  check FactorIX_NVE.out.dif
/home/jonathan/amber14/test/cuda/FactorIX_NVE
212c212
<  Etot   =         3.0639  EKtot   =       153.4602  EPtot      =       155.0059
>  Etot   =         3.0646  EKtot   =       153.4602  EPtot      =       155.0060
### Maximum absolute error in matching lines = 7.00e-04 at line 212 field 3
### Maximum relative error in matching lines = 2.28e-04 at line 212 field 3
---------------------------------------
possible FAILURE:  check mdout.pure_wat_oct_npt_ntt1.dif
/home/jonathan/amber14/test/cuda/4096wat_oct
174c174
<  NSTEP =       11   TIME(PS) =       0.011  TEMP(K) =   174.25  PRESS =  5437.8
>  NSTEP =       11   TIME(PS) =       0.011  TEMP(K) =   174.25  PRESS =  5437.9
### Maximum absolute error in matching lines = 1.00e-01 at line 174 field 12
### Maximum relative error in matching lines = 1.84e-05 at line 174 field 12
---------------------------------------
possible FAILURE:  check jac.out.dif
/home/jonathan/amber14/test/cuda/jac
112c112
<  Etot   =         0.2315  EKtot   =        47.0782  EPtot      =        47.0437
>  Etot   =         0.2320  EKtot   =        47.0781  EPtot      =        47.0431
115c115
<  EELEC  =        14.4373  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =        14.4366  EHBOND  =         0.  RESTRAINT  =         0.
### Maximum absolute error in matching lines = 7.00e-04 at line 115 field 3
### Maximum relative error in matching lines = 2.16e-03 at line 112 field 3
---------------------------------------
possible FAILURE:  check mdout.dhfr.ntb2_ntt1.dif
/home/jonathan/amber14/test/cuda/dhfr
256c256
<  Etot   =         3.9341  EKtot   =       138.4932  EPtot      =       141.0385
>  Etot   =         3.9340  EKtot   =       138.4931  EPtot      =       141.0382
### Maximum absolute error in matching lines = 1.00e-04 at line 256 field 3
### Maximum relative error in matching lines = 2.54e-05 at line 256 field 3
---------------------------------------
possible FAILURE:  check mdout.dhfr.ntb2_ntt1_ntr1.dif
/home/jonathan/amber14/test/cuda/dhfr
322c322
<  EKCMT  =        28.8355  VIRIAL  =       561.0684  VOLUME     =         4.4280
>  EKCMT  =        28.8355  VIRIAL  =       561.0679  VOLUME     =         4.4279
### Maximum absolute error in matching lines = 1.00e-04 at line 322 field 9
### Maximum relative error in matching lines = 2.26e-05 at line 322 field 9
---------------------------------------
possible FAILURE:  check mdout.dhfr_charmm_pbc_md_NPT.dif
/home/jonathan/amber14/test/cuda/chamber/dhfr_cmap_pbc
149c149
<  NSTEP =        7   TIME(PS) =       0.014  TEMP(K) =   162.32  PRESS =  1201.0
>  NSTEP =        7   TIME(PS) =       0.014  TEMP(K) =   162.32  PRESS =  1200.9
155c155
<  EKCMT  =     13800.9595  VIRIAL  =     -2137.4284  VOLUME     =    614669.0035
>  EKCMT  =     13800.9595  VIRIAL  =     -2137.4046  VOLUME     =    614669.0029
282c282
<  EKCMT  =     12086.7019  VIRIAL  =      2017.6897  VOLUME     =    615134.8519
>  EKCMT  =     12086.7019  VIRIAL  =      2017.7111  VOLUME     =    615134.8510
### Maximum absolute error in matching lines = 1.00e-01 at line 149 field 12
### Maximum relative error in matching lines = 8.33e-05 at line 149 field 12
---------------------------------------
possible FAILURE:  check mdout.pme.amd1.dif
/home/jonathan/amber14/test/cuda/amd/dhfr_pme
102c102
<  EAMD_BOOST  =      1138.8033
>  EAMD_BOOST  =      1138.7910
109c109
<  EAMD_BOOST  =       317.0517
>  EAMD_BOOST  =       317.0463
116c116
<  EAMD_BOOST  =        14.5355
>  EAMD_BOOST  =        14.5349
137c137
<  EAMD_BOOST  =       152.9162
>  EAMD_BOOST  =       152.9141
179c179
<  EAMD_BOOST  =       296.5471
>  EAMD_BOOST  =       296.5428
186c186
<  EAMD_BOOST  =       106.3169
>  EAMD_BOOST  =       106.3142
193c193
<  EAMD_BOOST  =        39.5313
>  EAMD_BOOST  =        39.5308
200c200
<  EAMD_BOOST  =        84.1516
>  EAMD_BOOST  =        84.1525
249c249
<  EAMD_BOOST  =       219.3062
>  EAMD_BOOST  =       219.3034
256c256
<  EAMD_BOOST  =       130.7283
>  EAMD_BOOST  =       130.7268
### Maximum absolute error in matching lines = 1.23e-02 at line 102 field 3
### Maximum relative error in matching lines = 4.13e-05 at line 116 field 3
---------------------------------------
possible FAILURE:  check mdout.pme.amd2.dif
/home/jonathan/amber14/test/cuda/amd/dhfr_pme
268c268
<  Etot   =         3.8209  EKtot   =       124.8035  EPtot      =       127.2864
>  Etot   =         3.8207  EKtot   =       124.8034  EPtot      =       127.2863
### Maximum absolute error in matching lines = 2.00e-04 at line 268 field 3
### Maximum relative error in matching lines = 5.23e-05 at line 268 field 3
---------------------------------------
possible FAILURE:  check mdout.pme.amd3.dif
/home/jonathan/amber14/test/cuda/amd/dhfr_pme
102c102
<  EAMD_BOOST  =      1141.2716
>  EAMD_BOOST  =      1141.2588
109c109
<  EAMD_BOOST  =       311.0206
>  EAMD_BOOST  =       311.0149
116c116
<  EAMD_BOOST  =        12.6176
>  EAMD_BOOST  =        12.6172
137c137
<  EAMD_BOOST  =       153.5698
>  EAMD_BOOST  =       153.5681
144c144
<  EAMD_BOOST  =        84.2325
>  EAMD_BOOST  =        84.2315
179c179
<  EAMD_BOOST  =       281.2622
>  EAMD_BOOST  =       281.2574
186c186
<  EAMD_BOOST  =        97.7034
>  EAMD_BOOST  =        97.7010
221c221
<  EAMD_BOOST  =       158.1717
>  EAMD_BOOST  =       158.1701
228c228
<  EAMD_BOOST  =       119.2031
>  EAMD_BOOST  =       119.2019
249c249
<  EAMD_BOOST  =       209.4003
>  EAMD_BOOST  =       209.3976
256c256
<  EAMD_BOOST  =       121.9235
>  EAMD_BOOST  =       121.9207
### Maximum absolute error in matching lines = 1.28e-02 at line 102 field 3
### Maximum relative error in matching lines = 3.17e-05 at line 116 field 3
---------------------------------------
possible FAILURE:  check mdout.dif
/home/jonathan/amber14/test/cuda/cnstph/explicit
235c235
<  BOND   =         1.5743  ANGLE   =         8.2239  DIHED      =        13.4389
>  BOND   =         1.5743  ANGLE   =         8.2238  DIHED      =        13.4389
246c246
<  EKCMT  =      1557.3491  VIRIAL  =      1724.7151  VOLUME     =     51241.1726
>  EKCMT  =      1557.3472  VIRIAL  =      1724.7429  VOLUME     =     51241.1731
252c252
<  BOND   =         4.6294  ANGLE   =         5.9762  DIHED      =        12.9694
>  BOND   =         4.6294  ANGLE   =         5.9761  DIHED      =        12.9694
269c269
<  Etot   =        43.0419  EKtot   =        45.7325  EPtot      =        36.3666
>  Etot   =        43.0415  EKtot   =        45.7315  EPtot      =        36.3659
273c273
<  EKCMT  =        29.8097  VIRIAL  =       231.7232  VOLUME     =        13.3442
>  EKCMT  =        29.8091  VIRIAL  =       231.7234  VOLUME     =        13.3442
### Maximum absolute error in matching lines = 2.78e-02 at line 246 field 6
### Maximum relative error in matching lines = 2.19e-05 at line 269 field 6
---------------------------------------
possible FAILURE:  check mdout.tip4pew_box_nvt.dif
/home/jonathan/amber14/test/cuda/tip4pew
276c276
<  BOND   =         1.8635  ANGLE   =         2.8360  DIHED      =        10.3745
>  BOND   =         1.8635  ANGLE   =         2.8361  DIHED      =        10.3745
337c337
<  Etot   =        18.5957  EKtot   =       228.2833  EPtot      =       230.9680
>  Etot   =        18.5960  EKtot   =       228.2833  EPtot      =       230.9682
### Maximum absolute error in matching lines = 3.00e-04 at line 337 field 3
### Maximum relative error in matching lines = 3.53e-05 at line 276 field 6
---------------------------------------
possible FAILURE:  check mdout.tip4pew_oct_npt.dif
/home/jonathan/amber14/test/cuda/tip4pew
120c120
<  NSTEP =        4   TIME(PS) =       0.008  TEMP(K) =   166.65  PRESS = -1760.7
>  NSTEP =        4   TIME(PS) =       0.008  TEMP(K) =   166.66  PRESS = -1760.7
248c248
<  NSTEP =       20   TIME(PS) =       0.040  TEMP(K) =   250.88  PRESS = -3394.7
>  NSTEP =       20   TIME(PS) =       0.040  TEMP(K) =   250.88  PRESS = -3394.6
368c368
<  NSTEP =       35   TIME(PS) =       0.070  TEMP(K) =   270.75  PRESS = -2615.5
>  NSTEP =       35   TIME(PS) =       0.070  TEMP(K) =   270.75  PRESS = -2615.4
427c427
<  Etot   =        22.6527  EKtot   =       237.9051  EPtot      =       252.9641
>  Etot   =        22.6530  EKtot   =       237.9051  EPtot      =       252.9643
### Maximum absolute error in matching lines = 1.00e-01 at line 248 field 12
### Maximum relative error in matching lines = 6.00e-05 at line 120 field 9
---------------------------------------
possible FAILURE:  check mdout_nve_lipid14.dif
/home/jonathan/amber14/test/cuda/lipid_npt_tests
209c209
<  Etot   =         2.7147  EKtot   =        53.3667  EPtot      =        55.5280
>  Etot   =         2.7145  EKtot   =        53.3672  EPtot      =        55.5280
211c211
<  1-4 NB =         5.8836  1-4 EEL =         5.1747  VDWAALS    =        24.8058
>  1-4 NB =         5.8836  1-4 EEL =         5.1748  VDWAALS    =        24.8058
### Maximum absolute error in matching lines = 2.00e-04 at line 209 field 3
### Maximum relative error in matching lines = 7.37e-05 at line 209 field 3
---------------------------------------
possible FAILURE:  check mdout_nvt_lipid14.dif
/home/jonathan/amber14/test/cuda/lipid_npt_tests
212c212
<  Etot   =         2.6996  EKtot   =        53.3850  EPtot      =        55.5136
>  Etot   =         2.6998  EKtot   =        53.3851  EPtot      =        55.5139
### Maximum absolute error in matching lines = 2.00e-04 at line 212 field 3
### Maximum relative error in matching lines = 7.41e-05 at line 212 field 3
---------------------------------------
possible FAILURE:  check mdout_npt_anisotropic_lipid14.dif
/home/jonathan/amber14/test/cuda/lipid_npt_tests
257c257
<  Etot   =         2.6989  EKtot   =        53.3432  EPtot      =        55.4611
>  Etot   =         2.6988  EKtot   =        53.3433  EPtot      =        55.4612
### Maximum absolute error in matching lines = 1.00e-04 at line 257 field 3
### Maximum relative error in matching lines = 3.71e-05 at line 257 field 3
---------------------------------------
possible FAILURE:  check mdout_npt_semiisotropic_lipid14.dif
/home/jonathan/amber14/test/cuda/lipid_npt_tests
105c105
<                                                     SURFTEN    =        -8.0616
>                                                     SURFTEN    =        -8.0615
282c282
<  Etot   =         2.6983  EKtot   =        53.3313  EPtot      =        55.4426
>  Etot   =         2.6982  EKtot   =        53.3313  EPtot      =        55.4424
### Maximum absolute error in matching lines = 1.00e-04 at line 282 field 3
### Maximum relative error in matching lines = 3.71e-05 at line 282 field 3
---------------------------------------
possible FAILURE:  check mdout.vrand.dif
/home/jonathan/amber14/test/cuda/4096wat
154c154
<  EELEC  =         8.0085  EHBOND  =         0.  RESTRAINT  =         0.
>  EELEC  =         8.0084  EHBOND  =         0.  RESTRAINT  =         0.
### Maximum absolute error in matching lines = 1.00e-04 at line 154 field 3
### Maximum relative error in matching lines = 1.25e-05 at line 154 field 3
---------------------------------------
possible FAILURE:  check mdout.ntp1.dif
/home/jonathan/amber14/test/cuda/npt_ntr_ntt3_oct
276c276
<  NSTEP =       20   TIME(PS) =      50.020  TEMP(K) =   291.71  PRESS = -1301.7
>  NSTEP =       20   TIME(PS) =      50.020  TEMP(K) =   291.71  PRESS = -1301.6
477c477
<  Etot   =        19.4104  EKtot   =       149.8505  EPtot      =       137.3728
>  Etot   =        19.4102  EKtot   =       149.8505  EPtot      =       137.3726
### Maximum absolute error in matching lines = 1.00e-01 at line 276 field 12
### Maximum relative error in matching lines = 7.68e-05 at line 276 field 12
---------------------------------------
possible FAILURE:  check mdout.dhfr_charmm_pbc_noshake_min.dif
/home/jonathan/amber14/test/cuda/chamber/dhfr_pbc
124c124
<       9      -2.2699E+5     6.9839E-1     1.4230E+1     H2      44663
>       9      -2.2699E+5     6.9900E-1     1.4227E+1     H2      44663
125c125
<  BOND    =     8177.1069  ANGLE   =     4854.3054  DIHED      =      739.9346
>  BOND    =     8176.9564  ANGLE   =     4854.1996  DIHED      =      739.9340
126c126
<  UB      =       29.6717  IMP     =       12.7262  CMAP       =        0.
>  UB      =       29.6717  IMP     =       12.7255  CMAP       =        0.
130c130
<      10      -2.2704E+5     6.3136E-1     1.3150E+1     H2      44663
>      10      -2.2704E+5     6.3187E-1     1.3145E+1     H2      44663
131c131
<  BOND    =     8139.6574  ANGLE   =     4829.7374  DIHED      =      739.3609
>  BOND    =     8139.4380  ANGLE   =     4829.5950  DIHED      =      739.3596
132c132
<  UB      =       29.6904  IMP     =       12.4216  CMAP       =        0.
>  UB      =       29.6905  IMP     =       12.4211  CMAP       =        0.
138c138
<      10      -2.2704E+5     6.3136E-1     1.3150E+1     H2      44663
>      10      -2.2704E+5     6.3187E-1     1.3145E+1     H2      44663
139c139
<  BOND    =     8139.6574  ANGLE   =     4829.7374  DIHED      =      739.3609
>  BOND    =     8139.4380  ANGLE   =     4829.5950  DIHED      =      739.3596
140c140
<  UB      =       29.6904  IMP     =       12.4216  CMAP       =        0.
>  UB      =       29.6905  IMP     =       12.4211  CMAP       =        0.
### Maximum absolute error in matching lines = 2.19e-01 at line 131 field 3
### Maximum relative error in matching lines = 8.73e-04 at line 124 field 3
---------------------------------------
possible FAILURE:  check mdout.cellulose_nvt_256_128_128.dif
/home/jonathan/amber14/test/cuda/cellulose
153c153
<  Etot   =        41.2715  EKtot   =      2721.5681  EPtot      =      2754.7798
>  Etot   =        41.2764  EKtot   =      2721.5626  EPtot      =      2754.7805
### Maximum absolute error in matching lines = 4.90e-03 at line 153 field 3
### Maximum relative error in matching lines = 1.19e-04 at line 153 field 3
---------------------------------------
possible FAILURE:  check mdout.cellulose_npt.dif
/home/jonathan/amber14/test/cuda/cellulose
258c258
<  Etot   =         8.8960  EKtot   =       253.4678  EPtot      =       252.3390
>  Etot   =         8.9031  EKtot   =       253.4692  EPtot      =       252.3349
260c260
<  1-4 NB =        18.6156  1-4 EEL =        74.8487  VDWAALS    =       411.6197
>  1-4 NB =        18.6156  1-4 EEL =        74.8486  VDWAALS    =       411.6128
### Maximum absolute error in matching lines = 7.10e-03 at line 258 field 3
### Maximum relative error in matching lines = 7.98e-04 at line 258 field 3
---------------------------------------
