possible FAILURE:  check mdout.MPI.dif
/home/dulal/amber22/AmberTools/test/kmmd/kmmd_sander_gb
183c183
<  Etot   =   4008040.35  EKtot   =       134.05  EPtot      =   4007906.30
---
>  Etot   =   4008040.36  EKtot   =       134.05  EPtot      =   4007906.30
393c393
<  Etot   =   4008031.34  EKtot   =       124.95  EPtot      =   4007906.38
---
>  Etot   =   4008031.34  EKtot   =       124.96  EPtot      =   4007906.38
421c421
<  Etot   =   4008031.60  EKtot   =       125.22  EPtot      =   4007906.38
---
>  Etot   =   4008031.61  EKtot   =       125.22  EPtot      =   4007906.38
456c456
<  Etot   =   4008033.74  EKtot   =       127.36  EPtot      =   4007906.38
---
>  Etot   =   4008033.75  EKtot   =       127.36  EPtot      =   4007906.38
519c519
<  Etot   =   4008037.27  EKtot   =       130.92  EPtot      =   4007906.34
---
>  Etot   =   4008037.27  EKtot   =       130.93  EPtot      =   4007906.34
526c526
<  Etot   =   4008038.05  EKtot   =       131.70  EPtot      =   4007906.34
---
>  Etot   =   4008038.05  EKtot   =       131.71  EPtot      =   4007906.34
547c547
<  Etot   =   4008038.39  EKtot   =       132.05  EPtot      =   4007906.34
---
>  Etot   =   4008038.40  EKtot   =       132.05  EPtot      =   4007906.34
575c575
<  Etot   =   4008038.06  EKtot   =       131.76  EPtot      =   4007906.29
---
>  Etot   =   4008038.06  EKtot   =       131.77  EPtot      =   4007906.29
617c617
<  Etot   =   4008041.03  EKtot   =       134.73  EPtot      =   4007906.30
---
>  Etot   =   4008041.04  EKtot   =       134.73  EPtot      =   4007906.30
658,659c658,659
<  NSTEP =       82   TIME(PS) =       0.0  TEMP(K) =   300.  PRESS =     0.
<  Etot   =   4008040.90  EKtot   =       134.58  EPtot      =   4007906.32
---
>  NSTEP =       82   TIME(PS) =       0.0  TEMP(K) =   301.  PRESS =     0.
>  Etot   =   4008040.91  EKtot   =       134.58  EPtot      =   4007906.32
701c701
<  Etot   =   4008038.69  EKtot   =       132.32  EPtot      =   4007906.36
---
>  Etot   =   4008038.69  EKtot   =       132.33  EPtot      =   4007906.36
715c715
<  Etot   =   4008037.90  EKtot   =       131.52  EPtot      =   4007906.37
---
>  Etot   =   4008037.90  EKtot   =       131.53  EPtot      =   4007906.37
743c743
<  Etot   =   4008036.06  EKtot   =       129.73  EPtot      =   4007906.33
---
>  Etot   =   4008036.07  EKtot   =       129.73  EPtot      =   4007906.33
757c757
<  Etot   =   4008035.82  EKtot   =       129.47  EPtot      =   4007906.34
---
>  Etot   =   4008035.82  EKtot   =       129.48  EPtot      =   4007906.34
771c771
<  Etot   =   4008035.93  EKtot   =       129.59  EPtot      =   4007906.33
---
>  Etot   =   4008035.93  EKtot   =       129.60  EPtot      =   4007906.33
778c778
<  Etot   =   4008035.43  EKtot   =       129.09  EPtot      =   4007906.33
---
>  Etot   =   4008035.43  EKtot   =       129.10  EPtot      =   4007906.33
801c801
<  Etot   =         8.52  EKtot   =         8.55  EPtot      =         0.
---
>  Etot   =         8.52  EKtot   =         8.54  EPtot      =         0.
804,805c804,805
<  EELEC  =         2.48  EGB     =         2.40  RESTRAINT  =         0.10
<  EAMBER (non-restraint)  =        -0.10
---
>  EELEC  =         2.48  EGB     =         2.40  RESTRAINT  =         0.04
>  EAMBER (non-restraint)  =        -0.04
---------------------------------------
possible FAILURE:  check bbmd.1.txt.dif
/home/dulal/amber22/test/nfe/bbmd
34c34
<       0.06     6.52598358    10.36985638     0.01604936
---
>       0.06     6.52598357    10.36985638     0.01604936
38c38
<       0.06     6.52735201    10.41318035     0.02177921
---
>       0.06     6.52735200    10.41318035     0.02177921
40c40
<       0.07     6.52761809    10.42297015     0.02496900
---
>       0.07     6.52761808    10.42297015     0.02496900
48c48
<       0.08     6.53297417    10.33435241     0.04182203
---
>       0.08     6.53297417    10.33435240     0.04182203
52c52
<       0.09     6.52473477    10.37749096     0.05055240
---
>       0.09     6.52473476    10.37749096     0.05055240
---------------------------------------
possible FAILURE:  check mdout.1.dif
/home/dulal/amber22/test/nfe/bbmd
223c223
<  Etot   =     -8475.078  EKtot   =      1815.679  EPtot      =    -10290.758
---
>  Etot   =     -8475.079  EKtot   =      1815.679  EPtot      =    -10290.758
---------------------------------------
possible FAILURE:  check bbmd.2.txt.dif
/home/dulal/amber22/test/nfe/bbmd
4,28c4,28
<       0.     7.34276657     0.07758030     0.
<       0.00     7.34469470     0.07658157     0.00198665
<       0.00     7.34829843     0.07302770     0.00397096
<       0.01     6.48301207     0.26121755     0.
<       0.01     6.48817662     0.25705962     0.00199701
<       0.02     6.49124697     0.25511188     0.00399369
<       0.02     6.49159676     0.25259540     0.00599039
<       0.02     6.49102774     0.24618917     0.00797175
<       0.03     6.49273522     0.23698876     0.00990351
<       0.03     6.49699566     0.22942242     0.01179558
<       0.04     6.50161294     0.22534900     0.01369641
<       0.04     6.50588801     0.22202394     0.01558345
<       0.04     7.37253525     0.06694584     0.00584269
<       0.05     7.37169716     0.06715739     0.00784119
<       0.05     7.37141360     0.06924714     0.00983915
<       0.06     7.37097428     0.07147845     0.01183621
<       0.06     7.36968759     0.07238477     0.01383658
<       0.06     7.36798592     0.07242211     0.01583705
<       0.07     7.36739698     0.07225262     0.01783044
<       0.07     7.36870339     0.07177125     0.01981489
<       0.08     7.37091339     0.07021987     0.02178793
<       0.08     7.37256251     0.06846907     0.02375666
<       0.08     7.37266762     0.06799259     0.02574400
<       0.09     7.37073282     0.06937977     0.02775891
<       0.09     7.36759091     0.07132647     0.02976806
---
>       0.     7.34276657     0.07801885     0.
>       0.00     7.34469470     0.07701699     0.00198671
>       0.00     7.34829843     0.07346055     0.00397104
>       0.01     6.48301207     0.26130106     0.
>       0.01     6.48817662     0.25714391     0.00199700
>       0.02     6.49124697     0.25519644     0.00399367
>       0.02     6.49159676     0.25267948     0.00599038
>       0.02     6.49102774     0.24627200     0.00797177
>       0.03     6.49273522     0.23707009     0.00990356
>       0.03     6.49699566     0.22950271     0.01179564
>       0.04     6.50161294     0.22542944     0.01369649
>       0.04     6.50588801     0.22210584     0.01558356
>       0.04     7.37253525     0.06735151     0.00584266
>       0.05     7.37169716     0.06756015     0.00784117
>       0.05     7.37141360     0.06964851     0.00983921
>       0.06     7.37097428     0.07187976     0.01183637
>       0.06     7.36968759     0.07278721     0.01383680
>       0.06     7.36798592     0.07282669     0.01583732
>       0.07     7.36739698     0.07265922     0.01783073
>       0.07     7.36870339     0.07217798     0.01981520
>       0.08     7.37091339     0.07062490     0.02178820
>       0.08     7.37256251     0.06887246     0.02375686
>       0.08     7.37266762     0.06839539     0.02574420
>       0.09     7.37073282     0.06978266     0.02775921
>       0.09     7.36759091     0.07172961     0.02976851
---------------------------------------
possible FAILURE:  check bbmd.3.txt.dif
/home/dulal/amber22/test/nfe/bbmd
4,20c4,20
<       0.    17.91849478     0.01208808     0.
<       0.00    17.87501215     0.01214027     0.00194466
<       0.01     9.17232993     0.08330605     0.
<       0.01     9.13831230     0.08350480     0.00195347
<       0.02     9.08814331     0.08262845     0.00359671
<       0.03     9.02936035     0.08058557     0.00458551
<       0.03     9.00519101     0.08168276     0.00600585
<       0.04     9.01209766     0.08488002     0.00816869
<       0.04    18.03643931     0.01181578     0.00207015
<       0.05    17.97214486     0.01166235     0.00509888
<       0.06    17.96629311     0.01158243     0.00714775
<       0.06    18.01223066     0.01158478     0.00831782
<       0.07    18.00530792     0.01159143     0.01049083
<       0.07    17.97391893     0.01156771     0.01292152
<       0.08    17.99222161     0.01156117     0.01472649
<       0.09    18.02436863     0.01150298     0.01571810
<       0.09    18.01916979     0.01140585     0.01793372
---
>       0.    17.91849478     0.01219022     0.
>       0.00    17.87501215     0.01224256     0.00194465
>       0.01     9.17232993     0.08330717     0.
>       0.01     9.13831230     0.08350589     0.00195347
>       0.02     9.08814331     0.08262954     0.00359671
>       0.03     9.02936035     0.08058669     0.00458551
>       0.03     9.00519101     0.08168390     0.00600585
>       0.04     9.01209766     0.08488113     0.00816869
>       0.04    18.03643931     0.01191822     0.00207013
>       0.05    17.97214486     0.01176497     0.00509884
>       0.06    17.96629311     0.01168668     0.00714769
>       0.06    18.01223066     0.01169239     0.00831774
>       0.07    18.00530792     0.01170138     0.01049074
>       0.07    17.97391893     0.01167930     0.01292140
>       0.08    17.99222161     0.01167441     0.01472636
>       0.09    18.02436863     0.01161776     0.01571796
>       0.09    18.01916979     0.01152287     0.01793356
---------------------------------------
possible FAILURE:  check umbrella.1.ncdump.dif
/home/dulal/amber22/test/nfe/bbmd
2597c2597
<       0.0032618743,   0.0221253962,   0.0316320211,   0.0153879334,
---
>       0.0032618743,   0.0221253965,   0.0316320216,   0.0153879336,
2647,2648c2647,2648
<       0.,   0.0054932843,   0.0483580943,   0.0731171495,
<       0.0371761165,   0.0012211899,   0.,   0.,
---
>       0.,   0.0054932843,   0.0483580945,   0.0731171496,
>       0.0371761164,   0.0012211899,   0.,   0.,
2697,2698c2697,2698
<       0.,   0.,   0.0029914927,   0.0329799151,
<       0.0516922078,   0.0269759533,   0.0009012498,   0.,
---
>       0.,   0.,   0.0029914927,   0.0329799150,
>       0.0516922074,   0.0269759529,   0.0009012498,   0.,
2748c2748
<       0.0017562531,   0.0028610328,   0.0015245568,   0.0000548692,
---
>       0.0017562530,   0.0028610326,   0.0015245567,   0.0000548692,
---------------------------------------
possible FAILURE:  check umbrella.2.ncdump.dif
/home/dulal/amber22/test/nfe/bbmd
828,829c828,829
<       0.,   0.,   0.0000001432,   0.0000570776,
<       0.0001058345,   0.0000621431,   0.0000003362,   0.,
---
>       0.,   0.,   0.0000001413,   0.0000570240,
>       0.0001058322,   0.0000621955,   0.0000003425,   0.,
844,845c844,845
<       0.,   0.,   0.,   0.0001958855,
<       0.0088867633,   0.0145783483,   0.0075880006,   0.0000183537,
---
>       0.,   0.,   0.,   0.0001945439,
>       0.0088797250,   0.0145789030,   0.0075953062,   0.0000187572,
861,862c861,862
<       0.0003566160,   0.0150100117,   0.0243992253,   0.0125725825,
<       0.0000283998,   0.,   0.,   0.,
---
>       0.0003542128,   0.0149982764,   0.0244002695,   0.0125848213,
>       0.0000290316,   0.,   0.,   0.,
877,878c877,878
<       0.,   0.0002055092,   0.0080205640,   0.0129086619,
<       0.0065778145,   0.0000137080,   0.,   0.,
---
>       0.,   0.0002041458,   0.0080143811,   0.0129092816,
>       0.0065842964,   0.0000140174,   0.,   0.,
893,894c893,894
<       0.,   0.,   0.0000004844,   0.0000073147,
<       0.0000097867,   0.0000038679,   0.,   0.,
---
>       0.,   0.,   0.0000004819,   0.0000073103,
>       0.0000097883,   0.0000038729,   0.,   0.,
942c942
<       0.0000588988,   0.0003752957,   0.0004175382,   0.0001178357,
---
>       0.0000580015,   0.0003744402,   0.0004181359,   0.0001189528,
958,959c958,959
<       0.,   0.0039814951,   0.0228080496,   0.0245881605,
<       0.0064685941,   0.,   0.,   0.,
---
>       0.,   0.0039282447,   0.0227613959,   0.0246243658,
>       0.0065307269,   0.,   0.,   0.,
974,975c974,975
<       0.,   0.,   0.0064689662,   0.0368359680,
<       0.0396355222,   0.0103808366,   0.,   0.,
---
>       0.,   0.,   0.0063830777,   0.0367611206,
>       0.0396939904,   0.0104806461,   0.,   0.,
990,991c990,991
<       0.,   0.,   0.,   0.0033167476,
<       0.0187643321,   0.0201486624,   0.0052513504,   0.,
---
>       0.,   0.,   0.,   0.0032730579,
>       0.0187264812,   0.0201784439,   0.0053018966,   0.,
---------------------------------------
possible FAILURE:  check umbrella.3.ncdump.dif
/home/dulal/amber22/test/nfe/bbmd
1169,1170c1169,1170
<       0.,   0.,   0.0004372012,   0.0036261197,
<       0.0043188016,   0.0013988800,   0.,   0.,
---
>       0.,   0.,   0.0004371803,   0.0036260957,
>       0.0043188149,   0.0013989100,   0.,   0.,
1185,1186c1185,1186
<       0.,   0.,   0.,   0.0012426387,
<       0.0102922134,   0.0122534161,   0.0039656964,   0.,
---
>       0.,   0.,   0.,   0.0012425797,
>       0.0102921457,   0.0122534538,   0.0039657813,   0.,
1202c1202
<       0.0012314884,   0.0102338038,   0.0121925581,   0.0039511012,
---
>       0.0012314300,   0.0102337366,   0.0121925955,   0.0039511854,
1218,1219c1218,1219
<       0.,   0.0004073704,   0.0034226336,   0.0040876888,
<       0.0013306323,   0.,   0.,   0.,
---
>       0.,   0.0004073510,   0.0034226111,   0.0040877011,
>       0.0013306604,   0.,   0.,   0.,
1234,1235c1234,1235
<       0.,   0.,   0.0000219641,   0.0001857788,
<       0.0002222177,   0.0000725440,   0.,   0.,
---
>       0.,   0.,   0.0000219630,   0.0001857776,
>       0.0002222183,   0.0000725456,   0.,   0.,
2307c2307
<       0.0000021513,   0.0000043839,   0.0000027937,   0.0000000399,
---
>       0.0000021485,   0.0000043835,   0.0000027963,   0.0000000405,
2323,2324c2323,2324
<       0.,   0.0015004690,   0.0030534882,   0.0019436707,
<       0.0000272750,   0.,   0.,   0.,
---
>       0.,   0.0014985363,   0.0030532444,   0.0019454823,
>       0.0000277289,   0.,   0.,   0.,
2339,2340c2339,2340
<       0.,   0.,   0.0092809574,   0.0188120881,
<       0.0119348239,   0.0001589807,   0.,   0.,
---
>       0.,   0.,   0.0092685418,   0.0188105652,
>       0.0119464832,   0.0001618211,   0.,   0.,
2355,2356c2355,2356
<       0.,   0.,   0.,   0.0131995455,
<       0.0267260789,   0.0169402503,   0.0002223678,   0.,
---
>       0.,   0.,   0.,   0.0131816618,
>       0.0267239013,   0.0169570524,   0.0002264310,   0.,
2372c2372
<       0.0064924431,   0.0131350755,   0.0083199382,   0.0001079967,
---
>       0.0064835471,   0.0131339982,   0.0083282989,   0.0001100075,
2388,2389c2388,2389
<       0.,   0.0001314446,   0.0002659524,   0.0001684700,
<       0.0000021895,   0.,   0.,   0.,
---
>       0.,   0.0001312634,   0.0002659304,   0.0001686403,
>       0.0000022305,   0.,   0.,   0.,
---------------------------------------
possible FAILURE:  check erism.pme.out.dif
/home/dulal/amber22/test/rism3d/1ahoa
1c1
< solutePotentialEnergy                      2.5426284473793450E+4   1.1741237245979188E+4  -1.9653962044136872E+4   8.2873761757171887E+3   4.0512925675382717E+3   3.9892543875306319E+3   0.   1.6250266540866839E+3   1.1939958079750942E+4   0.   3.4461014073274123E+3
> solutePotentialEnergy                      2.5447388144824388E+4   1.1741237245979364E+4  -1.9653962044136959E+4   8.2873761757171815E+3   4.0512925675382821E+3   3.9892543875306501E+3   0.   1.6250266540866883E+3   1.1939958079750906E+4   0.   3.4672050783582754E+3
2c2
< rism_excessChemicalPotential               3.4461014073274105E+3   1.1642078564297904E+4  -8.2404848088315302E+3  -6.9743694455541689   5.1482021306590674E+1
> rism_excessChemicalPotential               3.4672050783582768E+3   1.1527775423953035E+4  -8.1044197314511493E+3  -7.0190062729444014   5.0868392129335518E+1
3c3
< rism_solventPotentialEnergy               -6.1467159933589674E+3  -3.3545508270240293E+3  -2.7654438137446314E+3  -1.3323764264978248  -2.5388976163809605E+1
> rism_solventPotentialEnergy               -6.1175832282977535E+3  -3.3829653413149354E+3  -2.7070058569765588E+3  -1.5919906150475120  -2.6020039391211562E+1
4c4
< rism_partialMolarVolume                    3.4137042964302978E+4
> rism_partialMolarVolume                    3.4185069939323672E+4
5c5
< rism_totalParticlesBox                                               7.3285706282397268E+2   1.4657112000258239E+3   2.7599625187651800E-2   4.0261458766936569
> rism_totalParticlesBox                                               7.3123564466727976E+2   1.4624670995420361E+3   3.4423257320066791E-2   4.0329676561503947
6c6
< rism_totalChargeBox                       -3.9997861301621547  -6.2116964698583377E+2   6.2116840710717759E+2   2.7599625187651793E-2  -4.0261458766936560
> rism_totalChargeBox                       -4.0003200329032840  -6.1979533295503450E+2   6.1979355732096155E+2   3.4423257320066784E-2  -4.0329676561503938
7c7
< rism_excessParticlesBox                                             -1.1396260791071606E+3  -2.2792550838364427E+3  -3.3586907790570200   6.3985547244898677E-1
> rism_excessParticlesBox                                             -1.1412474972638538E+3  -2.2824991843202315E+3  -3.3518671469246053   6.4667725190572423E-1
8c8
< rism_excessChargeBox                      -3.9997861301621560   9.6594706548509851E+2  -9.6594830536375468E+2  -3.3586907790570195  -6.3985547244898666E-1
> rism_excessChargeBox                      -4.0003200329034394   9.6732137951589812E+2  -9.6732315514997117E+2  -3.3518671469246049  -6.4667725190572412E-1
9c9
< rism_KirkwoodBuff                                                   -3.4222998085580024E+4  -3.4223042013830745E+4  -5.5772410132387391E+4   1.0625057256654220E+4
> rism_KirkwoodBuff                                                   -3.4271689311140522E+4  -3.4271752220924776E+4  -5.5659100978637784E+4   1.0738335645979681E+4
10c10
< solutePotentialEnergy                      2.5426284473793450E+4   1.1741237245979188E+4  -1.9653962044136872E+4   8.2873761757171887E+3   4.0512925675382717E+3   3.9892543875306319E+3   0.   1.6250266540866839E+3   1.1939958079750942E+4   0.   3.4461014073274123E+3
> solutePotentialEnergy                      2.5447388144824388E+4   1.1741237245979364E+4  -1.9653962044136959E+4   8.2873761757171815E+3   4.0512925675382821E+3   3.9892543875306501E+3   0.   1.6250266540866883E+3   1.1939958079750906E+4   0.   3.4672050783582754E+3
11c11
< rism_excessChemicalPotential               3.4461014073274105E+3   1.1642078564297904E+4  -8.2404848088315302E+3  -6.9743694455541689   5.1482021306590674E+1
> rism_excessChemicalPotential               3.4672050783582768E+3   1.1527775423953035E+4  -8.1044197314511493E+3  -7.0190062729444014   5.0868392129335518E+1
12c12
< rism_solventPotentialEnergy               -6.1467159933589674E+3  -3.3545508270240293E+3  -2.7654438137446314E+3  -1.3323764264978248  -2.5388976163809605E+1
> rism_solventPotentialEnergy               -6.1175832282977535E+3  -3.3829653413149354E+3  -2.7070058569765588E+3  -1.5919906150475120  -2.6020039391211562E+1
13c13
< rism_partialMolarVolume                    3.4137042964302978E+4
> rism_partialMolarVolume                    3.4185069939323672E+4
14c14
< rism_totalParticlesBox                                               7.3285706282397268E+2   1.4657112000258239E+3   2.7599625187651800E-2   4.0261458766936569
> rism_totalParticlesBox                                               7.3123564466727976E+2   1.4624670995420361E+3   3.4423257320066791E-2   4.0329676561503947
15c15
< rism_totalChargeBox                       -3.9997861301621547  -6.2116964698583377E+2   6.2116840710717759E+2   2.7599625187651793E-2  -4.0261458766936560
> rism_totalChargeBox                       -4.0003200329032840  -6.1979533295503450E+2   6.1979355732096155E+2   3.4423257320066784E-2  -4.0329676561503938
16c16
< rism_excessParticlesBox                                             -1.1396260791071606E+3  -2.2792550838364427E+3  -3.3586907790570200   6.3985547244898677E-1
> rism_excessParticlesBox                                             -1.1412474972638538E+3  -2.2824991843202315E+3  -3.3518671469246053   6.4667725190572423E-1
17c17
< rism_excessChargeBox                      -3.9997861301621560   9.6594706548509851E+2  -9.6594830536375468E+2  -3.3586907790570195  -6.3985547244898666E-1
> rism_excessChargeBox                      -4.0003200329034394   9.6732137951589812E+2  -9.6732315514997117E+2  -3.3518671469246049  -6.4667725190572412E-1
18c18
< rism_KirkwoodBuff                                                   -3.4222998085580024E+4  -3.4223042013830745E+4  -5.5772410132387391E+4   1.0625057256654220E+4
> rism_KirkwoodBuff                                                   -3.4271689311140522E+4  -3.4271752220924776E+4  -5.5659100978637784E+4   1.0738335645979681E+4
### Maximum absolute error in matching lines = 4.87e+01 at line 9 field 2
### Maximum relative error in matching lines = 6.12e-03 at line 2 field 2
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