possible FAILURE:  check mdout.MPI.dif
/home/st/Downloads/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 erism.pme.out.dif
/home/st/Downloads/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                      2.5447388144824308E+4   1.1741237245979364E+4  -1.9653962044136959E+4   8.2873761757171815E+3   4.0512925675382821E+3   3.9892543875306501E+3   0.   1.6250266540866883E+3   1.1939958079750906E+4   0.   3.4672050783581958E+3
2c2
< rism_excessChemicalPotential               3.4461014073274105E+3   1.1642078564297904E+4  -8.2404848088315302E+3  -6.9743694455541689   5.1482021306590674E+1
> rism_excessChemicalPotential               3.4672050783581967E+3   1.1527775423986965E+4  -8.1044197314852390E+3  -7.0190062729774674   5.0868392129448878E+1
3c3
< rism_solventPotentialEnergy               -6.1467159933589674E+3  -3.3545508270240293E+3  -2.7654438137446314E+3  -1.3323764264978248  -2.5388976163809605E+1
> rism_solventPotentialEnergy               -6.1175832282923539E+3  -3.3829653413141773E+3  -2.7070058569719208E+3  -1.5919906150458014  -2.6020039391210346E+1
4c4
< rism_partialMolarVolume                    3.4137042964302978E+4
> rism_partialMolarVolume                    3.4185069939326495E+4
5c5
< rism_totalParticlesBox                                               7.3285706282397268E+2   1.4657112000258239E+3   2.7599625187651800E-2   4.0261458766936569
> rism_totalParticlesBox                                               7.3123564466732364E+2   1.4624670995417432E+3   3.4423257320027600E-2   4.0329676561508823
6c6
< rism_totalChargeBox                       -3.9997861301621547  -6.2116964698583377E+2   6.2116840710717759E+2   2.7599625187651793E-2  -4.0261458766936560
> rism_totalChargeBox                       -4.0003200330651243  -6.1979533295507167E+2   6.1979355732083741E+2   3.4423257320027593E-2  -4.0329676561508814
7c7
< rism_excessParticlesBox                                             -1.1396260791071606E+3  -2.2792550838364427E+3  -3.3586907790570200   6.3985547244898677E-1
> rism_excessParticlesBox                                             -1.1412474972638099E+3  -2.2824991843205239E+3  -3.3518671469246444   6.4667725190621206E-1
8c8
< rism_excessChargeBox                      -3.9997861301621560   9.6594706548509851E+2  -9.6594830536375468E+2  -3.3586907790570195  -6.3985547244898666E-1
> rism_excessChargeBox                      -4.0003200330652797   9.6732137951586071E+2  -9.6732315515009520E+2  -3.3518671469246439  -6.4667725190621195E-1
9c9
< rism_KirkwoodBuff                                                   -3.4222998085580024E+4  -3.4223042013830745E+4  -5.5772410132387391E+4   1.0625057256654220E+4
> rism_KirkwoodBuff                                                   -3.4271689311139206E+4  -3.4271752220929164E+4  -5.5659100978638431E+4   1.0738335645987781E+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                      2.5447388144824308E+4   1.1741237245979364E+4  -1.9653962044136959E+4   8.2873761757171815E+3   4.0512925675382821E+3   3.9892543875306501E+3   0.   1.6250266540866883E+3   1.1939958079750906E+4   0.   3.4672050783581958E+3
11c11
< rism_excessChemicalPotential               3.4461014073274105E+3   1.1642078564297904E+4  -8.2404848088315302E+3  -6.9743694455541689   5.1482021306590674E+1
> rism_excessChemicalPotential               3.4672050783581967E+3   1.1527775423986965E+4  -8.1044197314852390E+3  -7.0190062729774674   5.0868392129448878E+1
12c12
< rism_solventPotentialEnergy               -6.1467159933589674E+3  -3.3545508270240293E+3  -2.7654438137446314E+3  -1.3323764264978248  -2.5388976163809605E+1
> rism_solventPotentialEnergy               -6.1175832282923539E+3  -3.3829653413141773E+3  -2.7070058569719208E+3  -1.5919906150458014  -2.6020039391210346E+1
13c13
< rism_partialMolarVolume                    3.4137042964302978E+4
> rism_partialMolarVolume                    3.4185069939326495E+4
14c14
< rism_totalParticlesBox                                               7.3285706282397268E+2   1.4657112000258239E+3   2.7599625187651800E-2   4.0261458766936569
> rism_totalParticlesBox                                               7.3123564466732364E+2   1.4624670995417432E+3   3.4423257320027600E-2   4.0329676561508823
15c15
< rism_totalChargeBox                       -3.9997861301621547  -6.2116964698583377E+2   6.2116840710717759E+2   2.7599625187651793E-2  -4.0261458766936560
> rism_totalChargeBox                       -4.0003200330651243  -6.1979533295507167E+2   6.1979355732083741E+2   3.4423257320027593E-2  -4.0329676561508814
16c16
< rism_excessParticlesBox                                             -1.1396260791071606E+3  -2.2792550838364427E+3  -3.3586907790570200   6.3985547244898677E-1
> rism_excessParticlesBox                                             -1.1412474972638099E+3  -2.2824991843205239E+3  -3.3518671469246444   6.4667725190621206E-1
17c17
< rism_excessChargeBox                      -3.9997861301621560   9.6594706548509851E+2  -9.6594830536375468E+2  -3.3586907790570195  -6.3985547244898666E-1
> rism_excessChargeBox                      -4.0003200330652797   9.6732137951586071E+2  -9.6732315515009520E+2  -3.3518671469246439  -6.4667725190621195E-1
18c18
< rism_KirkwoodBuff                                                   -3.4222998085580024E+4  -3.4223042013830745E+4  -5.5772410132387391E+4   1.0625057256654220E+4
> rism_KirkwoodBuff                                                   -3.4271689311139206E+4  -3.4271752220929164E+4  -5.5659100978638431E+4   1.0738335645987781E+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
---------------------------------------
