gistfile1.txt

possible FAILURE:  check mdout.dhfr_charmm_min.dif
/opt/amber12/test/cuda/chamber/dhfr
144c144
<      15      -5.2831E+3     5.0508     7.5195E+1     NE1       450
>      15      -5.2831E+3     5.0504     7.5172E+1     NE1       450
150c150
<      16      -5.3153E+3     1.4582     2.1729E+1     NE1       450
>      16      -5.3153E+3     1.4582     2.1724E+1     NE1       450
156c156
<      17      -5.3221E+3     8.6227E-1     8.9337     CE2       452
>      17      -5.3221E+3     8.6222E-1     8.9309     CE2       452
162c162
<      18      -5.3222E+3     9.4953E-1     1.0668E+1     CE2       452
>      18      -5.3222E+3     9.4951E-1     1.0665E+1     CE2       452
### Maximum absolute error in matching lines = 2.30e-02 at line 144 field 4
### Maximum relative error in matching lines = 3.14e-04 at line 156 field 4
---------------------------------------
possible FAILURE:  check mdout.dhfr_charmm_min.dif
/opt/amber12/test/cuda/chamber/dhfr_cmap
156c156
<      17      -5.4173E+3     1.9544     4.8077E+1     C         623
>      17      -5.4173E+3     1.9545     4.8082E+1     C         623
162c162
<      18      -5.4192E+3     1.1393     2.1398E+1     C         623
>      18      -5.4192E+3     1.1394     2.1403E+1     C         623
168c168
<      19      -5.4247E+3     9.0469E-1     2.1664E+1     CA        615
>      19      -5.4247E+3     9.0477E-1     2.1669E+1     CA        615
174c174
<      20      -5.4262E+3     1.3554     3.9931E+1     CA        615
>      20      -5.4262E+3     1.3558     3.9939E+1     CA        615
182c182
<      20      -5.4262E+3     1.3554     3.9931E+1     CA        615
>      20      -5.4262E+3     1.3558     3.9939E+1     CA        615
### Maximum absolute error in matching lines = 5.00e-03 at line 156 field 4
### Maximum relative error in matching lines = 2.95e-04 at line 174 field 3
---------------------------------------
possible FAILURE:  check nucleosome_min.out.dif
/opt/amber12/test/cuda/nucleosome
99c99
<       9      -1.0343E+5     1.0903     2.1498E+1     OG      10273
>       9      -1.0343E+5     1.0898     2.1489E+1     OG      10273
104c104
<      10      -1.0348E+5     1.0159     3.7375E+1     CG      18955
>      10      -1.0348E+5     1.0154     3.7357E+1     CG      18955
105c105
<  BOND    =     1175.3224  ANGLE   =     3540.8279  DIHED      =    14945.3916
>  BOND    =     1175.2024  ANGLE   =     3540.8496  DIHED      =    14945.3992
111c111
<      10      -1.0348E+5     1.0159     3.7375E+1     CG      18955
>      10      -1.0348E+5     1.0154     3.7357E+1     CG      18955
112c112
<  BOND    =     1175.3224  ANGLE   =     3540.8279  DIHED      =    14945.3916
>  BOND    =     1175.2024  ANGLE   =     3540.8496  DIHED      =    14945.3992
### Maximum absolute error in matching lines = 1.20e-01 at line 105 field 3
### Maximum relative error in matching lines = 4.92e-04 at line 104 field 3
---------------------------------------
possible FAILURE:  check myoglobin_md_igb8_gbsa.out.dif
/opt/amber12/test/cuda/myoglobin
146c146
<  Etot   =         4.6459  EKtot   =        62.1747  EPtot      =        66.5783
>  Etot   =         4.6460  EKtot   =        62.1746  EPtot      =        66.5783
### Maximum absolute error in matching lines = 1.00e-04 at line 146 field 3
### Maximum relative error in matching lines = 2.15e-05 at line 146 field 3
---------------------------------------
possible FAILURE:  check jac.out.dif
/opt/amber12/test/cuda/jac
112c112
<  Etot   =         0.2325  EKtot   =        47.0785  EPtot      =        47.0434
>  Etot   =         0.2313  EKtot   =        47.0783  EPtot      =        47.0435
### Maximum absolute error in matching lines = 1.20e-03 at line 112 field 3
### Maximum relative error in matching lines = 5.19e-03 at line 112 field 3
---------------------------------------
possible FAILURE:  check mdout.dhfr.dif
/opt/amber12/test/cuda/dhfr
206c206
<  Etot   =         0.1627  EKtot   =        54.6592  EPtot      =        54.6896
>  Etot   =         0.1626  EKtot   =        54.6595  EPtot      =        54.6896
### Maximum absolute error in matching lines = 1.00e-04 at line 206 field 3
### Maximum relative error in matching lines = 6.15e-04 at line 206 field 3
---------------------------------------
possible FAILURE:  check mdout.dhfr.ntr1.dif
/opt/amber12/test/cuda/dhfr
267c267
<  Etot   =         0.2225  EKtot   =        63.7689  EPtot      =        63.8465
>  Etot   =         0.2227  EKtot   =        63.7686  EPtot      =        63.8465
### Maximum absolute error in matching lines = 2.00e-04 at line 267 field 3
### Maximum relative error in matching lines = 8.99e-04 at line 267 field 3
---------------------------------------
possible FAILURE:  check mdout.ips.amd1.dif
/opt/amber12/test/cuda/amd/gact_ips
252c252
<  Etot   =         0.2868  EKtot   =       113.9212  EPtot      =       113.9790
>  Etot   =         0.2865  EKtot   =       113.9213  EPtot      =       113.9790
256c256
<  EKCMT  =        31.7648  VIRIAL  =       314.2456  VOLUME     =         0.2384
>  EKCMT  =        31.7648  VIRIAL  =       314.2456  VOLUME     =         0.2383
### Maximum absolute error in matching lines = 3.00e-04 at line 252 field 3
### Maximum relative error in matching lines = 1.05e-03 at line 252 field 3
---------------------------------------