possible FAILURE:  check mdout.dhfr_charmm_min.dif
/scratch/amber12-20120904-woody1.4685/test/cuda/chamber/dhfr
138c138
<      14      -5.3091E+3     6.7628E-1     5.7152     CG        584
>      14      -5.3091E+3     6.7593E-1     5.7134     CG        584
144c144
<      15      -5.2831E+3     5.0516     7.5191E+1     NE1       450
>      15      -5.2831E+3     5.0475     7.5082E+1     NE1       450
145c145
<  BOND    =      174.3861  ANGLE   =      422.9597  DIHED      =      739.2295
>  BOND    =      174.3420  ANGLE   =      422.9509  DIHED      =      739.2331
150c150
<      16      -5.3153E+3     1.4582     2.1725E+1     NE1       450
>      16      -5.3153E+3     1.4583     2.1713E+1     NE1       450
156c156
<      17      -5.3221E+3     8.6219E-1     8.9299     CE2       452
>      17      -5.3221E+3     8.6249E-1     8.9314     CE2       452
158c158
<  UB      =       30.7435  IMP     =       13.0598  CMAP       =        0.
>  UB      =       30.7429  IMP     =       13.0613  CMAP       =        0.
162c162
<      18      -5.3222E+3     9.4957E-1     1.0666E+1     CE2       452
>      18      -5.3222E+3     9.4938E-1     1.0655E+1     CE2       452
168c168
<      19      -5.3258E+3     8.9701E-1     8.5188     NH1      2457
>      19      -5.3258E+3     8.9648E-1     8.5138     NH1      2457
174c174
<      20      -5.3260E+3     1.1073     1.1528E+1     NH1      2457
>      20      -5.3260E+3     1.1073     1.1534E+1     NH1      2457
182c182
<      20      -5.3260E+3     1.1073     1.1528E+1     NH1      2457
>      20      -5.3260E+3     1.1073     1.1534E+1     NH1      2457
### Maximum absolute error in matching lines = 4.41e-02 at line 145 field 3
### Maximum relative error in matching lines = 8.12e-04 at line 144 field 3
---------------------------------------
cd chamber/dhfr_cmap/ && ./Run.dhfr_charmm.min  SPFP
/scratch/amber12-20120904-woody1.4685/include/netcdf.mod
***HANGS***
---------------------------------------
possible FAILURE:  check nucleosome_min.out.dif
/scratch/amber12-20120904-woody1.4685/test/cuda/nucleosome
99c99
<       9      -1.0343E+5     1.0897     2.1488E+1     OG      10273
>       9      -1.0343E+5     1.0868     2.1440E+1     OG      10273
100c100
<  BOND    =     1104.7166  ANGLE   =     3606.4895  DIHED      =    14957.3117
>  BOND    =     1104.3304  ANGLE   =     3606.5399  DIHED      =    14957.3207
101c101
<  VDWAALS =   -14768.8107  EEL     =    -1246.0087  EGB        =  -113884.0674
>  VDWAALS =   -14768.7761  EEL     =    -1245.7909  EGB        =  -113884.0580
104c104
<      10      -1.0348E+5     1.0153     3.7354E+1     CG      18955
>      10      -1.0348E+5     1.0126     3.7264E+1     CG      18955
105c105
<  BOND    =     1175.1857  ANGLE   =     3540.8527  DIHED      =    14945.4003
>  BOND    =     1174.5748  ANGLE   =     3540.9642  DIHED      =    14945.4394
106c106
<  VDWAALS =   -14754.5626  EEL     =    -1233.8484  EGB        =  -113889.9063
>  VDWAALS =   -14754.5777  EEL     =    -1233.6539  EGB        =  -113889.8891
107c107
<  1-4 VDW =     5178.0353  1-4 EEL =     1557.8044  RESTRAINT  =        0.
>  1-4 VDW =     5178.0411  1-4 EEL =     1558.0572  RESTRAINT  =        0.
111c111
<      10      -1.0348E+5     1.0153     3.7354E+1     CG      18955
>      10      -1.0348E+5     1.0126     3.7264E+1     CG      18955
112c112
<  BOND    =     1175.1857  ANGLE   =     3540.8527  DIHED      =    14945.4003
>  BOND    =     1174.5748  ANGLE   =     3540.9642  DIHED      =    14945.4394
113c113
<  VDWAALS =   -14754.5626  EEL     =    -1233.8484  EGB        =  -113889.9063
>  VDWAALS =   -14754.5777  EEL     =    -1233.6539  EGB        =  -113889.8891
114c114
<  1-4 VDW =     5178.0353  1-4 EEL =     1557.8044  RESTRAINT  =        0.
>  1-4 VDW =     5178.0411  1-4 EEL =     1558.0572  RESTRAINT  =        0.
### Maximum absolute error in matching lines = 6.11e-01 at line 105 field 3
### Maximum relative error in matching lines = 2.67e-03 at line 99 field 3
---------------------------------------
cd chamber/dhfr_cmap/ && ./Run.dhfr_charmm.md  SPFP
/scratch/amber12-20120904-woody1.4685/include/netcdf.mod
***HANGS***
---------------------------------------

possible FAILURE:  check mdcrd.pure_wat_oct_nve.dif
/scratch/amber12-20120904-woody1.4685/test/cuda/4096wat_oct
5260c5260
<   32.2  41.6  38.2  31.7  40.3  37.4  32.1  42.5  37.5  28.1
---
>   32.2  41.6  38.2  31.7  40.4  37.4  32.1  42.5  37.5  28.1
---------------------------------------
possible FAILURE:  check mdout.dhfr.dif
/scratch/amber12-20120904-woody1.4685/test/cuda/dhfr
206c206
<  Etot   =         0.1629  EKtot   =        54.6594  EPtot      =        54.6895
>  Etot   =         0.1625  EKtot   =        54.6593  EPtot      =        54.6895
### Maximum absolute error in matching lines = 4.00e-04 at line 206 field 3
### Maximum relative error in matching lines = 2.46e-03 at line 206 field 3
---------------------------------------
possible FAILURE:  check mdout.dhfr.ntr1.dif
/scratch/amber12-20120904-woody1.4685/test/cuda/dhfr
267c267
<  Etot   =         0.2226  EKtot   =        63.7687  EPtot      =        63.8464
>  Etot   =         0.2222  EKtot   =        63.7687  EPtot      =        63.8467
### Maximum absolute error in matching lines = 4.00e-04 at line 267 field 3
### Maximum relative error in matching lines = 1.80e-03 at line 267 field 3
---------------------------------------
possible FAILURE:  check mdout.dhfr.ntb2_ntt1.dif
/scratch/amber12-20120904-woody1.4685/test/cuda/dhfr
173c173
<  NSTEP =       12   TIME(PS) =     510.074  TEMP(K) =   298.30  PRESS =  -296.7
>  NSTEP =       12   TIME(PS) =     510.074  TEMP(K) =   298.30  PRESS =  -296.6
197c197
<  NSTEP =       15   TIME(PS) =     510.080  TEMP(K) =   298.07  PRESS =  -266.8
>  NSTEP =       15   TIME(PS) =     510.080  TEMP(K) =   298.07  PRESS =  -266.7
221c221
<  NSTEP =       18   TIME(PS) =     510.086  TEMP(K) =   297.58  PRESS =  -236.2
>  NSTEP =       18   TIME(PS) =     510.086  TEMP(K) =   297.58  PRESS =  -236.1
### Maximum absolute error in matching lines = 1.00e-01 at line 197 field 12
### Maximum relative error in matching lines = 4.24e-04 at line 221 field 12
---------------------------------------
possible FAILURE:  check mdout.dhfr.ntb2_ntt1_ntr1.dif
/scratch/amber12-20120904-woody1.4685/test/cuda/dhfr
161c161
<  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =   301.64  PRESS =  -518.9
>  NSTEP =        5   TIME(PS) =     510.060  TEMP(K) =   301.64  PRESS =  -518.8
170c170
<  NSTEP =        6   TIME(PS) =     510.062  TEMP(K) =   300.54  PRESS =  -480.4
>  NSTEP =        6   TIME(PS) =     510.062  TEMP(K) =   300.54  PRESS =  -480.3
224c224
<  NSTEP =       12   TIME(PS) =     510.074  TEMP(K) =   297.48  PRESS =  -306.7
>  NSTEP =       12   TIME(PS) =     510.074  TEMP(K) =   297.48  PRESS =  -306.6
### Maximum absolute error in matching lines = 1.00e-01 at line 161 field 12
### Maximum relative error in matching lines = 3.26e-04 at line 224 field 12
---------------------------------------
cd chamber/dhfr_cmap_pbc/ && ./Run.dhfr_cmap_pbc_charmm.md  SPFP
/scratch/amber12-20120904-woody1.4685/include/netcdf.mod
***HANGS***
---------------------------------------
cd chamber/dhfr_cmap_pbc/ && ./Run.dhfr_cmap_pbc_charmm_NPT.md
SPFP
/scratch/amber12-20120904-woody1.4685/include/netcdf.mod
***HANGS***
---------------------------------------
cd chamber/dhfr_cmap_pbc/ && ./Run.dhfr_cmap_pbc_charmm_noshake.md
SPFP
/scratch/amber12-20120904-woody1.4685/include/netcdf.mod
***HANGS***
---------------------------------------

possible FAILURE:  check mdout.ips.dif
/scratch/amber12-20120904-woody1.4685/test/cuda/ips
223c223
<  NSTEP =       18   TIME(PS) =       0.036  TEMP(K) =   298.87  PRESS =    57.1
>  NSTEP =       18   TIME(PS) =       0.036  TEMP(K) =   298.87  PRESS =    57.0
240c240
<  NSTEP =       20   TIME(PS) =       0.040  TEMP(K) =   298.34  PRESS =    28.6
>  NSTEP =       20   TIME(PS) =       0.040  TEMP(K) =   298.34  PRESS =    28.5
259c259
<  Etot   =         0.7073  EKtot   =        65.1965  EPtot      =        65.6341
>  Etot   =         0.7062  EKtot   =        65.1960  EPtot      =        65.6328
### Maximum absolute error in matching lines = 1.00e-01 at line 223 field 12
### Maximum relative error in matching lines = 3.51e-03 at line 240 field 12
---------------------------------------
possible FAILURE:  check mdout.ips.amd1.dif
/scratch/amber12-20120904-woody1.4685/test/cuda/amd/gact_ips
143c143
<  NSTEP =        6   TIME(PS) =       0.006  TEMP(K) =   294.13  PRESS =    33.8
>  NSTEP =        6   TIME(PS) =       0.006  TEMP(K) =   294.13  PRESS =    33.7
173c173
<  NSTEP =        9   TIME(PS) =       0.009  TEMP(K) =   293.74  PRESS =    53.9
>  NSTEP =        9   TIME(PS) =       0.009  TEMP(K) =   293.74  PRESS =    53.8
233c233
<  NSTEP =       15   TIME(PS) =       0.015  TEMP(K) =   296.31  PRESS =   -39.7
>  NSTEP =       15   TIME(PS) =       0.015  TEMP(K) =   296.31  PRESS =   -39.8
242c242
<  NSTEP =       15   TIME(PS) =       0.015  TEMP(K) =   295.71  PRESS =    -5.1
>  NSTEP =       15   TIME(PS) =       0.015  TEMP(K) =   295.71  PRESS =    -5.2
252c252
<  Etot   =         0.2870  EKtot   =       113.9213  EPtot      =       113.9790
>  Etot   =         0.2860  EKtot   =       113.9212  EPtot      =       113.9781
### Maximum absolute error in matching lines = 1.00e-01 at line 173 field 12
### Maximum relative error in matching lines = 1.96e-02 at line 242 field 12
---------------------------------------
possible FAILURE:  check mdout.ips.amd2.dif
/scratch/amber12-20120904-woody1.4685/test/cuda/amd/gact_ips
113c113
<  NSTEP =        3   TIME(PS) =       0.003  TEMP(K) =   297.69  PRESS =   -55.2
>  NSTEP =        3   TIME(PS) =       0.003  TEMP(K) =   297.69  PRESS =   -55.3
### Maximum absolute error in matching lines = 1.00e-01 at line 113 field 12
### Maximum relative error in matching lines = 1.81e-03 at line 113 field 12
---------------------------------------
possible FAILURE:  check mdout.ips.amd3.dif
/scratch/amber12-20120904-woody1.4685/test/cuda/amd/gact_ips
113c113
<  NSTEP =        3   TIME(PS) =       0.003  TEMP(K) =   297.69  PRESS =   -55.2
>  NSTEP =        3   TIME(PS) =       0.003  TEMP(K) =   297.69  PRESS =   -55.3
### Maximum absolute error in matching lines = 1.00e-01 at line 113 field 12
### Maximum relative error in matching lines = 1.81e-03 at line 113 field 12
---------------------------------------
cd tip4pew/ && ./Run.tip4pew_box_npt  SPFP
/scratch/amber12-20120904-woody1.4685/include/netcdf.mod
***HANGS***
---------------------------------------
cd tip4pew/ && ./Run.tip4pew_oct_npt  SPFP
/scratch/amber12-20120904-woody1.4685/include/netcdf.mod
***HANGS***
---------------------------------------
cd tip5p/ && ./Run.tip5p_box_npt  SPFP
/scratch/amber12-20120904-woody1.4685/include/netcdf.mod
***HANGS***
---------------------------------------
cd tip5p/ && ./Run.tip5p_oct_npt  SPFP
/scratch/amber12-20120904-woody1.4685/include/netcdf.mod
---------------------------------------

possible FAILURE:  check mdout.dhfr_charmm_pbc_noshake_min.dif
/scratch/amber12-20120904-woody1.4685/test/cuda/chamber/dhfr_pbc
124c124
<       9      -2.2699E+5     6.9838E-1     1.4231E+1     H2      44663
>       9      -2.2699E+5     6.9924E-1     1.4226E+1     H2      44663
130c130
<      10      -2.2704E+5     6.3135E-1     1.3150E+1     H2      44663
>      10      -2.2704E+5     6.3208E-1     1.3143E+1     H2      44663
138c138
<      10      -2.2704E+5     6.3135E-1     1.3150E+1     H2      44663
>      10      -2.2704E+5     6.3208E-1     1.3143E+1     H2      44663
### Maximum absolute error in matching lines = 8.60e-04 at line 124 field 3
### Maximum relative error in matching lines = 1.23e-03 at line 124 field 3
---------------------------------------
cd chamber/dhfr_cmap_pbc/ && ./Run.dhfr_cmap_pbc_charmm.min  SPFP
/scratch/amber12-20120904-woody1.4685/include/netcdf.mod
---------------------------------------

