possible FAILURE:  check FINAL_RESULTS_MMPBSA_1.dat.dif
/Users/karlagaldamez/amber16/AmberTools/test/mmpbsa_py/07_Comprehensive
39c39
< Total                      -13.7036                1.8048              0.8071
> Total                       -7.4211                2.0042              0.8963
108c108
< Using Normal Mode Entropy Approximation: DELTA G binding =       6.4576 +/-  8.7090
> Using Normal Mode Entropy Approximation: DELTA G binding =       0.3641 +/-  8.7599
181c181
< Using Normal Mode Entropy Approximation: DELTA G binding =       7.8758 +/-  8.2601
> Using Normal Mode Entropy Approximation: DELTA G binding =       1.5912 +/-  8.3060
### Maximum absolute error in matching lines = 6.28e+00 at line 181 field 10
### Maximum relative error in matching lines = 1.67e+01 at line 108 field 10
---------------------------------------
possible FAILURE:  check ph10.out.rel.dif
/Users/karlagaldamez/amber16/test/rism3d/phosphate
90c90
< WARNING> Not writing long-range asymptotics; not used for uncharged solute.
>  NSTEP =        0   TIME(PS) =       0.  TEMP(K) =     0.  PRESS =     0.
91c91
<  NSTEP =        0   TIME(PS) =       0.  TEMP(K) =     0.  PRESS =     0.
>  Etot   =        34.5959  EKtot   =         0.  EPtot      =        34.5959
92c92
<  Etot   =        34.5959  EKtot   =         0.  EPtot      =        34.5959
>  BOND   =         0.  ANGLE   =        14.7473  DIHED      =         0.0128
93c93
<  BOND   =         0.  ANGLE   =        14.7473  DIHED      =         0.0128
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =         0.
94c94
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =         0.
>  EELEC  =         0.  ERISM   =        19.8358  RESTRAINT  =         0.
95c95
<  EELEC  =         0.  ERISM   =        19.8358  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
96c96
<  ------------------------------------------------------------------------------
> solutePotentialEnergy                      3.45959001E+1   0.   0.   0.   1.47473220E+1   1.27917743E-2   0.   0.   0.   0.   1.98357863E+1
97c97
< solutePotentialEnergy                   3.45959001E+1   0.   0.   0.   1.47473220E+1   1.27917743E-2   0.   0.   0.   0.   1.98357863E+1
> rism_excessChemicalPotential               1.98357863E+1   2.78908981E+1  -8.05511179
98c98
< rism_excessChemicalPotential            1.98357863E+1   2.78908981E+1  -8.05511179
> rism_excessChemicalPotentialGF             1.30020697E+1   2.48720875E+1  -1.18700178E+1
99c99
< rism_excessChemicalPotentialGF          1.30020697E+1   2.48720875E+1  -1.18700178E+1
> rism_excessChemicalPotentialPCPLUS        -1.05421834
100c100
< rism_excessChemicalPotentialPCPLUS        -1.05421834
> rism_excessChemicalPotentialUC            -3.60288129
101c101
< rism_excessChemicalPotentialUC         -3.60288129
> rism_solventPotentialEnergy               -1.14399579E+1  -9.03005845  -2.40989948
102c102
< rism_solventPotentialEnergy               -1.14399579E+1  -9.03005845  -2.40989948
> rism_partialMolarVolume                    1.35011892E+2
103c103
< rism_partialMolarVolume                 1.35011892E+2
> rism_totalParticlesBox                                       6.51016670E+2   1.30203251E+3
104c104
< rism_totalParticlesBox                                    6.51016670E+2   1.30203251E+3
> rism_totalChargeBox                                         -5.42947902E+2   5.42947559E+2
105c105
< rism_totalChargeBox                                      -5.42947902E+2   5.42947559E+2
> rism_excessParticlesBox                                     -4.42737005  -8.85556494
106c106
< rism_excessParticlesBox                                  -4.42737005  -8.85556494
> rism_excessChargeBox                                         3.69242662  -3.69277058
107c107
< rism_excessChargeBox                                      3.69242662  -3.69277058
> rism_excessParticles                                        -4.42737005  -8.85556494
108c108
< rism_excessParticles                                     -4.42737005  -8.85556494
> rism_excessCharge                                            3.69242662  -3.69277058
109c109
< rism_excessCharge                                         3.69242662  -3.69277058
> rism_KirkwoodBuff                                           -1.32954027E+2  -1.32966412E+2
110c110
< rism_KirkwoodBuff                                        -1.32954027E+2  -1.32966412E+2
> rism_DCFintegral                                            -2.99967693E+3   5.23025456E+2
111c111
< rism_DCFintegral                                         -2.99967693E+3   5.23025456E+2
> --------------------------------------------------------------------------------
112c112
< --------------------------------------------------------------------------------
>    5.  TIMINGS
113c113
<    5.  TIMINGS
> --------------------------------------------------------------------------------
---------------------------------------
possible FAILURE:  check ph10-nacl.out.rel.dif
/Users/karlagaldamez/amber16/test/rism3d/phosphate
95c95
< WARNING> Not writing long-range asymptotics; not used for uncharged solute.
>  NSTEP =        0   TIME(PS) =       0.  TEMP(K) =     0.  PRESS =     0.
96c96
<  NSTEP =        0   TIME(PS) =       0.  TEMP(K) =     0.  PRESS =     0.
>  Etot   =        36.0509  EKtot   =         0.  EPtot      =        36.0509
97c97
<  Etot   =        36.0509  EKtot   =         0.  EPtot      =        36.0509
>  BOND   =         0.  ANGLE   =        14.7473  DIHED      =         0.0128
98c98
<  BOND   =         0.  ANGLE   =        14.7473  DIHED      =         0.0128
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =         0.
99c99
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =         0.
>  EELEC  =         0.  ERISM   =        21.2908  RESTRAINT  =         0.
100c100
<  EELEC  =         0.  ERISM   =        21.2908  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
101c101
<  ------------------------------------------------------------------------------
> solutePotentialEnergy                      3.60509282E+1   0.   0.   0.   1.47473220E+1   1.27917743E-2   0.   0.   0.   0.   2.12908144E+1
102c102
< solutePotentialEnergy                   3.60509282E+1   0.   0.   0.   1.47473220E+1   1.27917743E-2   0.   0.   0.   0.   2.12908144E+1
> rism_excessChemicalPotential               2.12908144E+1   2.91135063E+1  -7.92329987   1.28570549E-3   9.93222251E-2
103c103
< rism_excessChemicalPotential            2.12908144E+1   2.91135063E+1  -7.92329987   1.28570549E-3   9.93222251E-2
> rism_excessChemicalPotentialGF             1.42263525E+1   2.59924346E+1  -1.18520844E+1  -4.80054474E-3   9.08028348E-2
104c104
< rism_excessChemicalPotentialGF          1.42263525E+1   2.59924346E+1  -1.18520844E+1  -4.80054474E-3   9.08028348E-2
> rism_excessChemicalPotentialPCPLUS        -8.03170062E-1
105c105
< rism_excessChemicalPotentialPCPLUS        -8.03170062E-1
> rism_excessChemicalPotentialUC            -2.15862496
106c106
< rism_excessChemicalPotentialUC         -2.15862496
> rism_solventPotentialEnergy               -1.12377698E+1  -8.80920201  -2.41128957  -1.91264695E-3  -1.53655534E-2
107c107
< rism_solventPotentialEnergy               -1.12377698E+1  -8.80920201  -2.41128957  -1.91264695E-3  -1.53655534E-2
> rism_partialMolarVolume                    1.35083791E+2
108c108
< rism_partialMolarVolume                 1.35083791E+2
> rism_totalParticlesBox                                       6.51054555E+2   1.30210992E+3   1.15917623   1.15917631
109c109
< rism_totalParticlesBox                                    6.51054555E+2   1.30210992E+3   1.15917623   1.15917631
> rism_totalChargeBox                                          -5.42979499E+2   5.42979835E+2   1.15917623  -1.15917631
110c110
< rism_totalChargeBox                                       -5.42979499E+2   5.42979835E+2   1.15917623  -1.15917631
> rism_excessParticlesBox                                     -4.38948512  -8.77816353  -2.61609319E-2  -2.61608601E-2
111c111
< rism_excessParticlesBox                                  -4.38948512  -8.77816353  -2.61609319E-2  -2.61608601E-2
> rism_excessChargeBox                                          3.66083059  -3.66049419  -2.61609319E-2   2.61608601E-2
112c112
< rism_excessChargeBox                                       3.66083059  -3.66049419  -2.61609319E-2   2.61608601E-2
> rism_excessParticles                                        -4.38948512  -8.77816353  -2.61609319E-2  -2.61608601E-2
113c113
< rism_excessParticles                                     -4.38948512  -8.77816353  -2.61609319E-2  -2.61608601E-2
> rism_excessCharge                                             3.66083059  -3.66049419  -2.61609319E-2   2.61608601E-2
114c114
< rism_excessCharge                                          3.66083059  -3.66049419  -2.61609319E-2   2.61608601E-2
> rism_KirkwoodBuff                                           -1.31816342E+2  -1.31804229E+2  -4.34412787E+2  -4.34411596E+2
115c115
< rism_KirkwoodBuff                                        -1.31816342E+2  -1.31804229E+2  -4.34412787E+2  -4.34411596E+2
> rism_DCFintegral                                            -2.98237143E+3   5.01399233E+2   1.77304344E+2  -5.34709432E+3
116c116
< rism_DCFintegral                                         -2.98237143E+3   5.01399233E+2   1.77304344E+2  -5.34709432E+3
> --------------------------------------------------------------------------------
117c117
< --------------------------------------------------------------------------------
>    5.  TIMINGS
118c118
<    5.  TIMINGS
> --------------------------------------------------------------------------------
---------------------------------------
possible FAILURE:  check ph20.out.rel.dif
/Users/karlagaldamez/amber16/test/rism3d/phosphate
91c91
< WARNING> Not writing long-range asymptotics; not used for uncharged solute.
>  NSTEP =        0   TIME(PS) =       0.  TEMP(K) =     0.  PRESS =     0.
92c92
<  NSTEP =        0   TIME(PS) =       0.  TEMP(K) =     0.  PRESS =     0.
>  Etot   =        26.4684  EKtot   =         0.  EPtot      =        26.4684
93c93
<  Etot   =        26.4684  EKtot   =         0.  EPtot      =        26.4684
>  BOND   =         0.  ANGLE   =         6.2377  DIHED      =         0.0192
94c94
<  BOND   =         0.  ANGLE   =         6.2377  DIHED      =         0.0192
>  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =         0.
95c95
<  1-4 NB =         0.  1-4 EEL =         0.  VDWAALS    =         0.
>  EELEC  =         0.  ERISM   =        20.2115  RESTRAINT  =         0.
96c96
<  EELEC  =         0.  ERISM   =        20.2115  RESTRAINT  =         0.
>  ------------------------------------------------------------------------------
97c97
<  ------------------------------------------------------------------------------
> solutePotentialEnergy                      2.64684202E+1   0.   0.   0.   6.23771091   1.92246347E-2   0.   0.   0.   0.   2.02114846E+1
98c98
< solutePotentialEnergy                   2.64684202E+1   0.   0.   0.   6.23771091   1.92246347E-2   0.   0.   0.   0.   2.02114846E+1
> rism_excessChemicalPotential               2.02114846E+1   2.83318414E+1  -8.12035685
99c99
< rism_excessChemicalPotential            2.02114846E+1   2.83318414E+1  -8.12035685
> rism_excessChemicalPotentialGF             1.33034769E+1   2.52818616E+1  -1.19783847E+1
100c100
< rism_excessChemicalPotentialGF          1.33034769E+1   2.52818616E+1  -1.19783847E+1
> rism_excessChemicalPotentialPCPLUS        -9.93535751E-1
101c101
< rism_excessChemicalPotentialPCPLUS        -9.93535751E-1
> rism_excessChemicalPotentialUC            -3.53220396
102c102
< rism_excessChemicalPotentialUC         -3.53220396
> rism_solventPotentialEnergy               -1.14185202E+1  -9.00934800  -2.40917221
103c103
< rism_solventPotentialEnergy               -1.14185202E+1  -9.00934800  -2.40917221
> rism_partialMolarVolume                    1.37047836E+2
104c104
< rism_partialMolarVolume                 1.37047836E+2
> rism_totalParticlesBox                                       6.75224270E+2   1.35044794E+3
105c105
< rism_totalParticlesBox                                    6.75224270E+2   1.35044794E+3
> rism_totalChargeBox                                         -5.63137041E+2   5.63136792E+2
106c106
< rism_totalChargeBox                                      -5.63137041E+2   5.63136792E+2
> rism_excessParticlesBox                                     -4.49547463  -8.99154625
107c107
< rism_excessParticlesBox                                  -4.49547463  -8.99154625
> rism_excessChargeBox                                         3.74922584  -3.74947479
108c108
< rism_excessChargeBox                                      3.74922584  -3.74947479
> rism_excessParticles                                        -4.49547463  -8.99154625
109c109
< rism_excessParticles                                     -4.49547463  -8.99154625
> rism_excessCharge                                            3.74922584  -3.74947479
110c110
< rism_excessCharge                                         3.74922584  -3.74947479
> rism_KirkwoodBuff                                           -1.34999209E+2  -1.35008173E+2
111c111
< rism_KirkwoodBuff                                        -1.34999209E+2  -1.35008173E+2
> rism_DCFintegral                                            -3.04022876E+3   5.28344868E+2
112c112
< rism_DCFintegral                                         -3.04022876E+3   5.28344868E+2
> --------------------------------------------------------------------------------
113c113
< --------------------------------------------------------------------------------
>    5.  TIMINGS
114c114
<    5.  TIMINGS
> --------------------------------------------------------------------------------
---------------------------------------
possible FAILURE:  check MG_QM_water_MM.out.dif
/Users/karlagaldamez/amber16/test/qmmm2/MG_QM_water_MM_AM1_qmcut_ADDMM
201c201
<  BOND    =      867.727  ANGLE   =        0.  DIHED      =        0.
---
>  BOND    =      867.728  ANGLE   =        0.  DIHED      =        0.
208c208
<  VDWAALS =     1964.904  EEL     =   -18699.295  HBOND      =        0.
---
>  VDWAALS =     1964.904  EEL     =   -18699.296  HBOND      =        0.
216c216
<  VDWAALS =     1964.904  EEL     =   -18699.295  HBOND      =        0.
---
>  VDWAALS =     1964.904  EEL     =   -18699.296  HBOND      =        0.
---------------------------------------
