possible FAILURE:  check ltest.out.dif
/home/pharmacy/amber18/AmberTools/test/nab
1a2,31
> Reading parm file (2.prmtop)
> Reading parm file (2.prmtop)
> Reading parm file (2.prmtop)
> title:
>   title goes here
> title:
>   title goes here
> title:
>   title goes here
> old prmtop format => using old algorithm for GB parms
> old prmtop format => using old algorithm for GB parms
> old prmtop format => using old algorithm for GB parms
> 	mm_options:  cut=999.
> 	mm_options:  ntpr=10
> 	mm_options:  nsnb=100
> 	mm_options:  diel=R
> 	mm_options:  cut=999.
> 	mm_options:  ntpr=10
> 	mm_options:  nsnb=100
> 	mm_options:  diel=R
> freezing 221 atoms using expression ::*[PT'],H5'* for moving atoms
> freezing 221 atoms using expression ::*[PT'],H5'* for moving atoms
> 	mm_options:  cut=999.
> 	      iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> mm_options:  ntpr=10
> 	mm_options:  nsnb=100
> 	mm_options:  diel=R
> freezing 221 atoms using expression ::*[PT'],H5'* for moving atoms
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
11a42,47
> ff:     0   1536.20   1156.50    375.61      4.10      0.      0.  5.97E+1
> ff:     0   1536.20   1156.50    375.61      4.10      0.      0.  5.97E+1
> ff:    10    807.74    802.28      9.63     -4.17      0.      0.  7.00
> ff:     0   1536.20   1156.50    375.61      4.10      0.      0.  5.97E+1
> ff:    10    807.74    802.28      9.63     -4.17      0.      0.  7.00
> ff:    10    807.74    802.28      9.63     -4.17      0.      0.  7.00
---------------------------------------
possible FAILURE:  check rattle_min.out.dif
/home/pharmacy/amber18/AmberTools/test/nab
8a9,32
> Reading parm file (2.prmtop)
> title:
>   title goes here
> old prmtop format => using old algorithm for GB parms
> 	mm_options:  cut=99.
> 	mm_options:  ntpr=10
> 	mm_options:  diel=R
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> Reading parm file (2.prmtop)
> title:
>   title goes here
> old prmtop format => using old algorithm for GB parms
> 	mm_options:  cut=99.
> 	mm_options:  ntpr=10
> 	mm_options:  diel=R
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> Reading parm file (2.prmtop)
> title:
>   title goes here
> old prmtop format => using old algorithm for GB parms
> 	mm_options:  cut=99.
> 	mm_options:  ntpr=10
> 	mm_options:  diel=R
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
9a34,41
> ff:     0    891.93    990.10    539.80   -637.97      0.      0.  9.00E+1
> ff:     0    891.93    990.10    539.80   -637.97      0.      0.  9.00E+1
> ff:     0    891.93    990.10    539.80   -637.97      0.      0.  9.00E+1
> ff:    10     43.08    741.83    -19.42   -679.34      0.      0.  1.13E+1
> ff:    10     43.08    741.83    -19.42   -679.34      0.      0.  1.13E+1
> ff:    20   -254.68    536.06    -52.82   -737.92      0.      0.  8.58
> conjgrad returns -3
> ff:    10     43.08    741.83    -19.42   -679.34      0.      0.  1.13E+1
10a43,46
> ff:    20   -254.68    536.06    -52.82   -737.92      0.      0.  8.58
> conjgrad returns -3
> ff:    20   -254.68    536.06    -52.82   -737.92      0.      0.  8.58
> conjgrad returns -3
---------------------------------------
possible FAILURE:  check gbrna.out.dif
/home/pharmacy/amber18/AmberTools/test/nab
1a2,34
> Reading parm file (gbrna.prmtop)
> Reading parm file (gbrna.prmtop)
> Reading parm file (gbrna.prmtop)
> title:
> PDB 5DNB, Dickerson decamer
> old prmtop format => using old algorithm for GB parms
> 	mm_options:  ntpr=1
> 	mm_options:  gb=1
> 	mm_options:  kappa=0.10395
> 	mm_options:  rgbmax=99.
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> title:
> PDB 5DNB, Dickerson decamer
> old prmtop format => using old algorithm for GB parms
> 	mm_options:  ntpr=1
> 	mm_options:  gb=1
> 	mm_options:  kappa=0.10395
> 	mm_options:  rgbmax=99.
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> title:
> PDB 5DNB, Dickerson decamer
> old prmtop format => using old algorithm for GB parms
> 	mm_options:  ntpr=1
> 	mm_options:  gb=1
> 	mm_options:  kappa=0.10395
> 	mm_options:  rgbmax=99.
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
12a46,47
> ff:     0  -4107.50    906.22   -192.79   -137.96      0.  -4682.97  1.93E+1
> ff:     1  -4117.36    896.73   -192.95   -138.04      0.  -4683.10  1.88E+1
13a49,63
> ff:     0  -4107.50    906.22   -192.79   -137.96      0.  -4682.97  1.93E+1
> ff:     2  -4193.91    823.44   -194.31   -138.70      0.  -4684.33  1.43E+1
> ff:     2  -4193.91    823.44   -194.31   -138.70      0.  -4684.33  1.43E+1
> ff:     0  -4107.50    906.22   -192.79   -137.96      0.  -4682.97  1.93E+1
> ff:     3  -4291.46    735.13   -197.37   -140.73      0.  -4688.48  9.70
> ff:     3  -4291.46    735.13   -197.37   -140.73      0.  -4688.48  9.70
> ff:     1  -4117.36    896.73   -192.95   -138.04      0.  -4683.10  1.88E+1
> ff:     1  -4117.36    896.73   -192.95   -138.04      0.  -4683.10  1.88E+1
> ff:     4  -4356.42    675.67   -200.88   -140.27      0.  -4690.94  6.26
> ff:     4  -4356.42    675.67   -200.88   -140.27      0.  -4690.94  6.26
> ff:     5  -4368.46    667.00   -202.76   -139.94      0.  -4692.75  8.18
> ff:     5  -4368.46    667.00   -202.76   -139.94      0.  -4692.75  8.18
> ff:     2  -4193.91    823.44   -194.31   -138.70      0.  -4684.33  1.43E+1
> ff:     6  -4425.82    613.10   -205.99   -140.70      0.  -4692.24  5.64
> ff:     6  -4425.82    613.10   -205.99   -140.70      0.  -4692.24  5.64
14a65,66
> ff:     7  -4425.95    613.11   -206.09   -140.74      0.  -4692.23  5.91
> ff:     7  -4425.95    613.11   -206.09   -140.74      0.  -4692.23  5.91
15a68,73
> ff:     3  -4291.46    735.13   -197.37   -140.73      0.  -4688.48  9.70
> ff:     8  -4453.90    587.99   -207.04   -142.47      0.  -4692.37  5.14
> ff:     8  -4453.90    587.99   -207.04   -142.47      0.  -4692.37  5.14
> ff:     9  -4454.03    587.69   -207.01   -142.36      0.  -4692.35  4.80
> ff:     9  -4454.03    587.69   -207.01   -142.36      0.  -4692.35  4.80
> ff:     4  -4356.42    675.67   -200.88   -140.27      0.  -4690.94  6.26
16a75,76
> ff:    10  -4475.90    568.41   -208.39   -143.27      0.  -4692.66  3.43
> conjgrad returns -3
17a78,81
> ff:     5  -4368.46    667.00   -202.76   -139.94      0.  -4692.75  8.18
> ff:    10  -4475.90    568.41   -208.39   -143.27      0.  -4692.66  3.43
> conjgrad returns -3
> ff:     6  -4425.82    613.10   -205.99   -140.70      0.  -4692.24  5.64
19a84,85
> ff:     7  -4425.95    613.11   -206.09   -140.74      0.  -4692.23  5.91
> ff:     8  -4453.90    587.99   -207.04   -142.47      0.  -4692.37  5.14
21a88,90
> ff:     9  -4454.03    587.69   -207.01   -142.36      0.  -4692.35  4.80
> ff:    10  -4475.90    568.41   -208.39   -143.27      0.  -4692.66  3.43
> conjgrad returns -3
---------------------------------------
possible FAILURE:  check xfin_sa.out.dif
/home/pharmacy/amber18/AmberTools/test/nab
1a2,7
> Reading parm file (xfin.top)
> Reading parm file (xfin.top)
> Reading parm file (xfin.top)
> title:
> title:
> title:
3a10,22
> 	mm_options:  ntpr=1
> 	mm_options:  gb=1
> 	mm_options:  gbsa=1
> 	mm_options:  surften=0.005
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
> 	mm_options:  ntpr=1
> 	mm_options:  gb=1
> 	mm_options:  gbsa=1
> 	mm_options:  surften=0.005
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
> Using carbon SA parms for atom type ZN
9a29,37
> 	mm_options:  ntpr=1
> 	mm_options:  gb=1
> 	mm_options:  gbsa=1
> 	mm_options:  surften=0.005
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
> Using carbon SA parms for atom type ZN
> Using carbon SA parms for atom type ZN
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
10a39,52
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> ff:     0  -1100.22    465.48    -79.31   -808.14     10.18   -688.42  1.74E+1
> ff:     0  -1100.22    465.48    -79.31   -808.14     10.18   -688.42  1.74E+1
> ff:     0  -1100.22    465.48    -79.31   -808.14     10.18   -688.42  1.74E+1
> ff:     1  -1109.97    455.97    -79.43   -808.08     10.18   -688.61  1.65E+1
> ff:     1  -1109.97    455.97    -79.43   -808.08     10.18   -688.61  1.65E+1
> ff:     1  -1109.97    455.97    -79.43   -808.08     10.18   -688.61  1.65E+1
> ff:     2  -1175.29    392.75    -80.29   -807.53     10.19   -690.40  9.84
> ff:     2  -1175.29    392.75    -80.29   -807.53     10.19   -690.40  9.84
> ff:     2  -1175.29    392.75    -80.29   -807.53     10.19   -690.40  9.84
> ff:     3  -1200.47    369.66    -80.94   -806.90     10.22   -692.51  9.14
> ff:     3  -1200.47    369.66    -80.94   -806.90     10.22   -692.51  9.14
> ff:     3  -1200.47    369.66    -80.94   -806.90     10.22   -692.51  9.14
11a54,68
> ff:     4  -1242.22    330.26    -83.51   -806.39     10.20   -692.78  6.29
> ff:     4  -1242.22    330.26    -83.51   -806.39     10.20   -692.78  6.29
> ff:     4  -1242.22    330.26    -83.51   -806.39     10.20   -692.78  6.29
> ff:     5  -1256.68    317.82    -85.62   -805.87     10.17   -693.18  8.59
> ff:     5  -1256.68    317.82    -85.62   -805.87     10.17   -693.18  8.59
> ff:     5  -1256.68    317.82    -85.62   -805.87     10.17   -693.18  8.59
> ff:     6  -1297.40    278.22    -89.77   -801.94     10.18   -694.09  7.71
> ff:     6  -1297.40    278.22    -89.77   -801.94     10.18   -694.09  7.71
> ff:     6  -1297.40    278.22    -89.77   -801.94     10.18   -694.09  7.71
> ff:     7  -1298.76    276.82    -89.31   -802.54     10.18   -693.92  6.40
> ff:     7  -1298.76    276.82    -89.31   -802.54     10.18   -693.92  6.40
> ff:     7  -1298.76    276.82    -89.31   -802.54     10.18   -693.92  6.40
> ff:     8  -1324.40    253.40    -90.62   -803.54     10.18   -693.82  4.88
> ff:     8  -1324.40    253.40    -90.62   -803.54     10.18   -693.82  4.88
> ff:     8  -1324.40    253.40    -90.62   -803.54     10.18   -693.82  4.88
12a70,78
> ff:     9  -1324.66    253.34    -90.72   -803.65     10.19   -693.82  5.38
> ff:     9  -1324.66    253.34    -90.72   -803.65     10.19   -693.82  5.38
> ff:     9  -1324.66    253.34    -90.72   -803.65     10.19   -693.82  5.38
> ff:    10  -1338.87    240.32    -91.88   -804.36     10.21   -693.16  5.32
> conjgrad returns -3
> ff:    10  -1338.87    240.32    -91.88   -804.36     10.21   -693.16  5.32
> conjgrad returns -3
> ff:    10  -1338.87    240.32    -91.88   -804.36     10.21   -693.16  5.32
> conjgrad returns -3
---------------------------------------
possible FAILURE:  check gbrna_sa.out.dif
/home/pharmacy/amber18/AmberTools/test/nab
12a13,52
> Reading parm file (gbrna.prmtop)
> title:
> PDB 5DNB, Dickerson decamer
> old prmtop format => using old algorithm for GB parms
> 	mm_options:  ntpr=1
> 	mm_options:  gb=1
> 	mm_options:  gbsa=1
> 	mm_options:  surften=0.005
> 	mm_options:  kappa=0.10395
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> Reading parm file (gbrna.prmtop)
> title:
> PDB 5DNB, Dickerson decamer
> Reading parm file (gbrna.prmtop)
> title:
> PDB 5DNB, Dickerson decamer
> old prmtop format => using old algorithm for GB parms
> 	mm_options:  ntpr=1
> 	mm_options:  gb=1
> 	mm_options:  gbsa=1
> 	mm_options:  surften=0.005
> 	mm_options:  kappa=0.10395
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
> old prmtop format => using old algorithm for GB parms
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> 	mm_options:  ntpr=1
> 	mm_options:  gb=1
> 	mm_options:  gbsa=1
> 	mm_options:  surften=0.005
> 	mm_options:  kappa=0.10395
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> ff:     0  -4093.05    906.22   -192.79   -137.96     18.60  -4687.12  1.93E+1
> ff:     0  -4093.05    906.22   -192.79   -137.96     18.60  -4687.12  1.93E+1
> ff:     1  -4102.92    896.73   -192.95   -138.04     18.59  -4687.25  1.88E+1
> ff:     0  -4093.05    906.22   -192.79   -137.96     18.60  -4687.12  1.93E+1
15a56,58
> ff:     1  -4102.92    896.73   -192.95   -138.04     18.59  -4687.25  1.88E+1
> ff:     2  -4179.47    823.45   -194.31   -138.70     18.59  -4688.50  1.43E+1
> ff:     3  -4277.03    735.15   -197.37   -140.72     18.58  -4692.68  9.70
17a61,64
> ff:     2  -4179.47    823.45   -194.31   -138.70     18.59  -4688.50  1.43E+1
> ff:     1  -4102.92    896.73   -192.95   -138.04     18.59  -4687.25  1.88E+1
> ff:     4  -4341.98    675.70   -200.88   -140.24     18.59  -4695.14  6.26
> ff:     3  -4277.03    735.15   -197.37   -140.72     18.58  -4692.68  9.70
18a66,68
> ff:     5  -4354.01    667.02   -202.76   -139.92     18.61  -4696.96  8.19
> ff:     4  -4341.98    675.70   -200.88   -140.24     18.59  -4695.14  6.26
> ff:     2  -4179.47    823.45   -194.31   -138.70     18.59  -4688.50  1.43E+1
19a70,84
> ff:     5  -4354.01    667.02   -202.76   -139.92     18.61  -4696.96  8.19
> ff:     6  -4411.40    613.10   -205.98   -140.65     18.59  -4696.46  5.65
> ff:     3  -4277.03    735.15   -197.37   -140.72     18.58  -4692.68  9.70
> ff:     6  -4411.40    613.10   -205.98   -140.65     18.59  -4696.46  5.65
> ff:     7  -4411.52    613.11   -206.09   -140.68     18.59  -4696.45  5.91
> ff:     7  -4411.52    613.11   -206.09   -140.68     18.59  -4696.45  5.91
> ff:     4  -4341.98    675.70   -200.88   -140.24     18.59  -4695.14  6.26
> ff:     8  -4439.46    587.97   -207.03   -142.39     18.60  -4696.62  5.14
> ff:     5  -4354.01    667.02   -202.76   -139.92     18.61  -4696.96  8.19
> ff:     7  -4411.52    613.11   -206.09   -140.68     18.59  -4696.45  5.91
> ff:     8  -4439.46    587.97   -207.03   -142.39     18.60  -4696.62  5.14
> ff:     6  -4411.40    613.10   -205.98   -140.65     18.59  -4696.46  5.65
> ff:     8  -4439.46    587.97   -207.03   -142.39     18.60  -4696.62  5.14
> ff:     9  -4439.60    587.67   -207.00   -142.28     18.60  -4696.59  4.80
> ff:     9  -4439.60    587.67   -207.00   -142.28     18.60  -4696.59  4.80
20a86,88
> ff:     9  -4439.60    587.67   -207.00   -142.28     18.60  -4696.59  4.80
> ff:    10  -4461.47    568.38   -208.37   -143.17     18.61  -4696.91  3.43
> conjgrad returns -3
21a90,93
> ff:    10  -4461.47    568.38   -208.37   -143.17     18.61  -4696.91  3.43
> conjgrad returns -3
> ff:    10  -4461.47    568.38   -208.37   -143.17     18.61  -4696.91  3.43
> conjgrad returns -3
---------------------------------------
possible FAILURE:  check gbtrx.out.dif
/home/pharmacy/amber18/AmberTools/test/nab
1a2,4
> Reading parm file (prmtop.gb2)
> Reading parm file (prmtop.gb2)
> Reading parm file (prmtop.gb2)
3a7,33
> title:
>  test case for alexey gbao
> title:
>  test case for alexey gbao
> 	mm_options:  ntpr=1
> 	mm_options:  gb=2
> 	mm_options:  kappa=0.14701
> 	mm_options:  rgbmax=99.0
> 	mm_options:  cut=99.0
> 	title:
>  test case for alexey gbao
> 	mm_options:  diel=C
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> 	mm_options:  ntpr=1
> 	mm_options:  gb=2
> 	mm_options:  kappa=0.14701
> 	mm_options:  rgbmax=99.0
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> mm_options:  ntpr=1
> 	mm_options:  gb=2
> 	mm_options:  kappa=0.14701
> 	mm_options:  rgbmax=99.0
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
11a42,44
> ff:     0  -2337.26   2096.79   -419.52  -1893.99      0.  -2120.54  2.21E+1
> ff:     0  -2337.26   2096.79   -419.52  -1893.99      0.  -2120.54  2.21E+1
> ff:     1  -2347.22   2086.94   -419.65  -1894.04      0.  -2120.47  2.19E+1
12a46,53
> ff:     0  -2337.26   2096.79   -419.52  -1893.99      0.  -2120.54  2.21E+1
> ff:     2  -2433.35   2001.80   -420.77  -1894.49      0.  -2119.89  2.04E+1
> ff:     2  -2433.35   2001.80   -420.77  -1894.49      0.  -2119.89  2.04E+1
> ff:     1  -2347.22   2086.94   -419.65  -1894.04      0.  -2120.47  2.19E+1
> ff:     1  -2347.22   2086.94   -419.65  -1894.04      0.  -2120.47  2.19E+1
> ff:     3  -2946.45   1497.10   -429.92  -1898.95      0.  -2114.68  9.32
> ff:     2  -2433.35   2001.80   -420.77  -1894.49      0.  -2119.89  2.04E+1
> ff:     3  -2946.45   1497.10   -429.92  -1898.95      0.  -2114.68  9.32
13a55
> ff:     4  -2976.98   1468.62   -432.03  -1900.29      0.  -2113.27  1.02E+1
15a58,59
> ff:     3  -2946.45   1497.10   -429.92  -1898.95      0.  -2114.68  9.32
> ff:     5  -3168.78   1287.65   -441.20  -1900.46      0.  -2114.76  6.84
16a61,63
> ff:     4  -2976.98   1468.62   -432.03  -1900.29      0.  -2113.27  1.02E+1
> ff:     4  -2976.98   1468.62   -432.03  -1900.29      0.  -2113.27  1.02E+1
> ff:     6  -3207.03   1256.00   -446.41  -1900.58      0.  -2116.04  9.16
17a65,66
> ff:     5  -3168.78   1287.65   -441.20  -1900.46      0.  -2114.76  6.84
> ff:     5  -3168.78   1287.65   -441.20  -1900.46      0.  -2114.76  6.84
18a68,71
> ff:     7  -3405.69   1074.15   -459.52  -1907.09      0.  -2113.24  6.57
> ff:     6  -3207.03   1256.00   -446.41  -1900.58      0.  -2116.04  9.16
> ff:     6  -3207.03   1256.00   -446.41  -1900.58      0.  -2116.04  9.16
> ff:     8  -3406.68   1074.21   -460.23  -1907.58      0.  -2113.07  7.04
19a73,81
> ff:     7  -3405.69   1074.15   -459.52  -1907.09      0.  -2113.24  6.57
> ff:     9  -3506.07    985.72   -469.43  -1905.61      0.  -2116.75  6.54
> ff:     7  -3405.69   1074.15   -459.52  -1907.09      0.  -2113.24  6.57
> ff:     8  -3406.68   1074.21   -460.23  -1907.58      0.  -2113.07  7.04
> ff:     9  -3506.07    985.72   -469.43  -1905.61      0.  -2116.75  6.54
> ff:     8  -3406.68   1074.21   -460.23  -1907.58      0.  -2113.07  7.04
> ff:    10  -3508.53    982.00   -468.46  -1905.87      0.  -2116.21  5.58
> conjgrad returns -3
> ff:     9  -3506.07    985.72   -469.43  -1905.61      0.  -2116.75  6.54
20a83,86
> ff:    10  -3508.53    982.00   -468.46  -1905.87      0.  -2116.21  5.58
> conjgrad returns -3
> ff:    10  -3508.53    982.00   -468.46  -1905.87      0.  -2116.21  5.58
> conjgrad returns -3
---------------------------------------
possible FAILURE:  check gb5trx.out.dif
/home/pharmacy/amber18/AmberTools/test/nab
3a4,12
> Reading parm file (prmtop.gb2)
> title:
>  test case for alexey gbao
> Reading parm file (prmtop.gb2)
> title:
>  test case for alexey gbao
> Reading parm file (prmtop.gb2)
> title:
>  test case for alexey gbao
10a20,42
> 	mm_options:  ntpr=1
> 	mm_options:  gb=5
> 	mm_options:  kappa=0.14701
> 	mm_options:  rgbmax=99.0
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> 	mm_options:  ntpr=1
> 	mm_options:  gb=5
> 	mm_options:  kappa=0.14701
> 	mm_options:  rgbmax=99.0
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> 	mm_options:  ntpr=1
> 	mm_options:  gb=5
> 	mm_options:  kappa=0.14701
> 	mm_options:  rgbmax=99.0
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> ff:     0  -2224.05   2096.79   -419.52  -1893.99      0.  -2007.33  2.21E+1
> ff:     0  -2224.05   2096.79   -419.52  -1893.99      0.  -2007.33  2.21E+1
11a44,46
> ff:     0  -2224.05   2096.79   -419.52  -1893.99      0.  -2007.33  2.21E+1
> ff:     1  -2234.01   2086.95   -419.65  -1894.04      0.  -2007.27  2.20E+1
> ff:     1  -2234.01   2086.95   -419.65  -1894.04      0.  -2007.27  2.20E+1
13a49,53
> ff:     2  -2320.15   2001.89   -420.75  -1894.56      0.  -2006.74  2.04E+1
> ff:     1  -2234.01   2086.95   -419.65  -1894.04      0.  -2007.27  2.20E+1
> ff:     3  -2834.01   1497.23   -429.75  -1899.56      0.  -2001.92  9.34
> ff:     2  -2320.15   2001.89   -420.75  -1894.56      0.  -2006.74  2.04E+1
> ff:     2  -2320.15   2001.89   -420.75  -1894.56      0.  -2006.74  2.04E+1
15a56,57
> ff:     3  -2834.01   1497.23   -429.75  -1899.56      0.  -2001.92  9.34
> ff:     3  -2834.01   1497.23   -429.75  -1899.56      0.  -2001.92  9.34
16a59,61
> ff:     4  -2865.02   1468.50   -431.83  -1901.09      0.  -2000.59  1.02E+1
> ff:     4  -2865.02   1468.50   -431.83  -1901.09      0.  -2000.59  1.02E+1
> ff:     4  -2865.02   1468.50   -431.83  -1901.09      0.  -2000.59  1.02E+1
17a63,65
> ff:     5  -3057.52   1287.48   -440.93  -1901.64      0.  -2002.43  6.85
> ff:     5  -3057.52   1287.48   -440.93  -1901.64      0.  -2002.43  6.85
> ff:     5  -3057.52   1287.48   -440.93  -1901.64      0.  -2002.43  6.85
18a67,75
> ff:     6  -3095.94   1256.08   -446.09  -1902.01      0.  -2003.91  9.18
> ff:     6  -3095.94   1256.08   -446.09  -1902.01      0.  -2003.91  9.18
> ff:     6  -3095.94   1256.08   -446.09  -1902.01      0.  -2003.91  9.18
> ff:     7  -3295.34   1074.11   -458.77  -1909.24      0.  -2001.44  6.59
> ff:     8  -3296.32   1074.21   -459.45  -1909.79      0.  -2001.29  7.05
> ff:     8  -3296.32   1074.21   -459.45  -1909.79      0.  -2001.29  7.05
> ff:     7  -3295.34   1074.11   -458.77  -1909.24      0.  -2001.44  6.59
> ff:     7  -3295.34   1074.11   -458.77  -1909.24      0.  -2001.44  6.59
> ff:     9  -3396.01    985.95   -468.40  -1908.24      0.  -2005.32  6.55
20a78,86
> ff:     8  -3296.32   1074.21   -459.45  -1909.79      0.  -2001.29  7.05
> ff:    10  -3398.48    982.17   -467.46  -1908.44      0.  -2004.74  5.59
> conjgrad returns -3
> ff:     9  -3396.01    985.95   -468.40  -1908.24      0.  -2005.32  6.55
> ff:     9  -3396.01    985.95   -468.40  -1908.24      0.  -2005.32  6.55
> ff:    10  -3398.48    982.17   -467.46  -1908.44      0.  -2004.74  5.59
> conjgrad returns -3
> ff:    10  -3398.48    982.17   -467.46  -1908.44      0.  -2004.74  5.59
> conjgrad returns -3
---------------------------------------
possible FAILURE:  check gb8trx.out.dif
/home/pharmacy/amber18/AmberTools/test/nab
3a4,12
> Reading parm file (prmtop.gb2)
> title:
>  test case for alexey gbao
> Reading parm file (prmtop.gb2)
> title:
>  test case for alexey gbao
> Reading parm file (prmtop.gb2)
> title:
>  test case for alexey gbao
10a20,42
> 	mm_options:  ntpr=1
> 	mm_options:  gb=8
> 	mm_options:  rgbmax=15.0
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
> 	mm_options:  e_debug=0
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> 	mm_options:  ntpr=1
> 	mm_options:  gb=8
> 	mm_options:  rgbmax=15.0
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
> 	mm_options:  e_debug=0
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> 	mm_options:  ntpr=1
> 	mm_options:  gb=8
> 	mm_options:  rgbmax=15.0
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
> 	mm_options:  e_debug=0
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> ff:     0  -2236.10   2096.79   -419.52  -1893.99      0.  -2019.38  2.21E+1
> ff:     0  -2236.10   2096.79   -419.52  -1893.99      0.  -2019.38  2.21E+1
12a45,47
> ff:     0  -2236.10   2096.79   -419.52  -1893.99      0.  -2019.38  2.21E+1
> ff:     1  -2246.06   2086.94   -419.65  -1894.04      0.  -2019.32  2.20E+1
> ff:     1  -2246.06   2086.94   -419.65  -1894.04      0.  -2019.32  2.20E+1
13a49,55
> ff:     2  -2332.20   2001.83   -420.75  -1894.53      0.  -2018.75  2.04E+1
> ff:     1  -2246.06   2086.94   -419.65  -1894.04      0.  -2019.32  2.20E+1
> ff:     2  -2332.20   2001.83   -420.75  -1894.53      0.  -2018.75  2.04E+1
> ff:     3  -2845.71   1496.98   -429.74  -1899.28      0.  -2013.69  9.32
> ff:     3  -2845.71   1496.98   -429.74  -1899.28      0.  -2013.69  9.32
> ff:     2  -2332.20   2001.83   -420.75  -1894.53      0.  -2018.75  2.04E+1
> ff:     4  -2876.51   1468.33   -431.80  -1900.72      0.  -2012.32  1.02E+1
15a58,63
> ff:     3  -2845.71   1496.98   -429.74  -1899.28      0.  -2013.69  9.32
> ff:     5  -3067.92   1287.76   -440.79  -1901.38      0.  -2013.52  6.83
> ff:     5  -3067.92   1287.76   -440.79  -1901.38      0.  -2013.52  6.83
> ff:     4  -2876.51   1468.33   -431.80  -1900.72      0.  -2012.32  1.02E+1
> ff:     6  -3105.96   1256.32   -445.86  -1901.83      0.  -2014.59  9.15
> ff:     4  -2876.51   1468.33   -431.80  -1900.72      0.  -2012.32  1.02E+1
18a67,72
> ff:     5  -3067.92   1287.76   -440.79  -1901.38      0.  -2013.52  6.83
> ff:     8  -3304.88   1075.34   -459.17  -1910.49      0.  -2010.56  7.04
> ff:     6  -3105.96   1256.32   -445.86  -1901.83      0.  -2014.59  9.15
> ff:     7  -3303.87   1075.28   -458.48  -1909.87      0.  -2010.80  6.57
> ff:     6  -3105.96   1256.32   -445.86  -1901.83      0.  -2014.59  9.15
> ff:     9  -3404.16    986.85   -467.87  -1909.91      0.  -2013.23  6.55
19a74,81
> ff:     7  -3303.87   1075.28   -458.48  -1909.87      0.  -2010.80  6.57
> ff:     7  -3303.87   1075.28   -458.48  -1909.87      0.  -2010.80  6.57
> ff:     9  -3404.16    986.85   -467.87  -1909.91      0.  -2013.23  6.55
> ff:    10  -3406.67    983.10   -466.96  -1909.99      0.  -2012.81  5.58
> conjgrad returns -3
> ff:     8  -3304.88   1075.34   -459.17  -1910.49      0.  -2010.56  7.04
> ff:     8  -3304.88   1075.34   -459.17  -1910.49      0.  -2010.56  7.04
> ff:     9  -3404.16    986.85   -467.87  -1909.91      0.  -2013.23  6.55
20a83,86
> ff:    10  -3406.67    983.10   -466.96  -1909.99      0.  -2012.81  5.58
> conjgrad returns -3
> ff:    10  -3406.67    983.10   -466.96  -1909.99      0.  -2012.81  5.58
> conjgrad returns -3
---------------------------------------
possible FAILURE:  check gb7trx.out.dif
/home/pharmacy/amber18/AmberTools/test/nab
3a4,12
> Reading parm file (prmtop.gb2)
> title:
>  test case for alexey gbao
> Reading parm file (prmtop.gb2)
> title:
>  test case for alexey gbao
> Reading parm file (prmtop.gb2)
> title:
>  test case for alexey gbao
11a21,47
> 	mm_options:  ntpr=1
> 	mm_options:  gb=7
> 	mm_options:  rgbmax=15.0
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
> 	mm_options:  e_debug=0
> Overwriting SCREEN with gb 7-specific screening factors.
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> 	mm_options:  ntpr=1
> 	mm_options:  gb=7
> 	mm_options:  rgbmax=15.0
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
> 	mm_options:  e_debug=0
> 	mm_options:  ntpr=1
> 	mm_options:  gb=7
> 	mm_options:  rgbmax=15.0
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
> 	mm_options:  e_debug=0
> Overwriting SCREEN with gb 7-specific screening factors.
> Overwriting SCREEN with gb 7-specific screening factors.
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> ff:     0  -2164.65   2096.79   -419.52  -1893.99      0.  -1947.93  2.21E+1
> ff:     0  -2164.65   2096.79   -419.52  -1893.99      0.  -1947.93  2.21E+1
> ff:     0  -2164.65   2096.79   -419.52  -1893.99      0.  -1947.93  2.21E+1
13a50,53
> ff:     1  -2174.61   2086.95   -419.64  -1894.05      0.  -1947.86  2.20E+1
> ff:     1  -2174.61   2086.95   -419.64  -1894.05      0.  -1947.86  2.20E+1
> ff:     1  -2174.61   2086.95   -419.64  -1894.05      0.  -1947.86  2.20E+1
> ff:     2  -2260.75   2001.85   -420.72  -1894.58      0.  -1947.31  2.04E+1
14a55,57
> ff:     2  -2260.75   2001.85   -420.72  -1894.58      0.  -1947.31  2.04E+1
> ff:     2  -2260.75   2001.85   -420.72  -1894.58      0.  -1947.31  2.04E+1
> ff:     3  -2774.93   1496.50   -429.46  -1899.76      0.  -1942.22  9.34
15a59,62
> ff:     3  -2774.93   1496.50   -429.46  -1899.76      0.  -1942.22  9.34
> ff:     3  -2774.93   1496.50   -429.46  -1899.76      0.  -1942.22  9.34
> ff:     4  -2806.17   1467.44   -431.46  -1901.36      0.  -1940.79  1.02E+1
> ff:     4  -2806.17   1467.44   -431.46  -1901.36      0.  -1940.79  1.02E+1
17a65,67
> ff:     4  -2806.17   1467.44   -431.46  -1901.36      0.  -1940.79  1.02E+1
> ff:     5  -2998.21   1286.66   -440.29  -1902.39      0.  -1942.19  6.84
> ff:     5  -2998.21   1286.66   -440.29  -1902.39      0.  -1942.19  6.84
18a69,72
> ff:     5  -2998.21   1286.66   -440.29  -1902.39      0.  -1942.19  6.84
> ff:     6  -3036.37   1255.34   -445.26  -1903.09      0.  -1943.35  9.17
> ff:     6  -3036.37   1255.34   -445.26  -1903.09      0.  -1943.35  9.17
> ff:     7  -3235.16   1073.57   -457.31  -1911.73      0.  -1939.69  6.58
19a74,76
> ff:     6  -3036.37   1255.34   -445.26  -1903.09      0.  -1943.35  9.17
> ff:     7  -3235.16   1073.57   -457.31  -1911.73      0.  -1939.69  6.58
> ff:     8  -3236.21   1073.60   -457.96  -1912.41      0.  -1939.44  7.05
20a78,83
> ff:     7  -3235.16   1073.57   -457.31  -1911.73      0.  -1939.69  6.58
> ff:     8  -3236.21   1073.60   -457.96  -1912.41      0.  -1939.44  7.05
> ff:     9  -3335.90    985.17   -466.34  -1912.12      0.  -1942.61  6.58
> ff:     9  -3335.90    985.17   -466.34  -1912.12      0.  -1942.61  6.58
> ff:     8  -3236.21   1073.60   -457.96  -1912.41      0.  -1939.44  7.05
> ff:     9  -3335.90    985.17   -466.34  -1912.12      0.  -1942.61  6.58
21a85,90
> ff:    10  -3338.46    981.31   -465.47  -1912.16      0.  -1942.14  5.60
> conjgrad returns -3
> ff:    10  -3338.46    981.31   -465.47  -1912.16      0.  -1942.14  5.60
> conjgrad returns -3
> ff:    10  -3338.46    981.31   -465.47  -1912.16      0.  -1942.14  5.60
> conjgrad returns -3
---------------------------------------
possible FAILURE:  check rattle_md.out.dif
/home/pharmacy/amber18/AmberTools/test/nab
14a15,56
> Reading parm file (gbrna.prmtop)
> title:
> PDB 5DNB, Dickerson decamer
> old prmtop format => using old algorithm for GB parms
> 	mm_options:  ntpr=5
> 	mm_options:  gb=1
> 	mm_options:  kappa=0.10395
> 	mm_options:  rgbmax=99.
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
> 	mm_options:  tempi=300.
> 	mm_options:  tautp=99999.
> 	mm_options:  rattle=1
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> Reading parm file (gbrna.prmtop)
> title:
> PDB 5DNB, Dickerson decamer
> old prmtop format => using old algorithm for GB parms
> 	mm_options:  ntpr=5
> 	mm_options:  gb=1
> 	mm_options:  kappa=0.10395
> 	mm_options:  rgbmax=99.
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
> 	mm_options:  tempi=300.
> 	mm_options:  tautp=99999.
> 	mm_options:  rattle=1
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> Reading parm file (gbrna.prmtop)
> title:
> PDB 5DNB, Dickerson decamer
> old prmtop format => using old algorithm for GB parms
> 	mm_options:  ntpr=5
> 	mm_options:  gb=1
> 	mm_options:  kappa=0.10395
> 	mm_options:  rgbmax=99.
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
> 	mm_options:  tempi=300.
> 	mm_options:  tautp=99999.
> 	mm_options:  rattle=1
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
16a59,67
> ff:     0  -4107.50    906.22   -192.79   -137.96      0.  -4682.97  1.93E+1
> ff:     0  -4107.50    906.22   -192.79   -137.96      0.  -4682.97  1.93E+1
> ff:     0  -4107.50    906.22   -192.79   -137.96      0.  -4682.97  1.93E+1
> md:           1      0.001     384.87   -4176.22   -3791.35     314.41
> md:           1      0.001     384.87   -4176.22   -3791.35     314.41
> md:           1      0.001     384.87   -4176.22   -3791.35     314.41
> ff:     5  -4176.18    799.86   -189.41   -103.47      0.  -4683.16  1.45E+1
> ff:     5  -4176.18    799.86   -189.41   -103.47      0.  -4683.16  1.45E+1
> ff:     5  -4176.18    799.86   -189.41   -103.47      0.  -4683.16  1.45E+1
19a71,79
> ff:    10  -4162.38    807.28   -188.93    -96.53      0.  -4684.19  1.40E+1
> md:          10      0.010     371.06   -4162.38   -3791.32     303.13
> ff:    10  -4162.38    807.28   -188.93    -96.53      0.  -4684.19  1.40E+1
> md:          10      0.010     371.06   -4162.38   -3791.32     303.13
> ff:    10  -4162.38    807.28   -188.93    -96.53      0.  -4684.19  1.40E+1
> md:          10      0.010     371.06   -4162.38   -3791.32     303.13
> ff:    15  -4168.37    795.58   -185.61    -97.92      0.  -4680.43  1.37E+1
> ff:    15  -4168.37    795.58   -185.61    -97.92      0.  -4680.43  1.37E+1
> ff:    15  -4168.37    795.58   -185.61    -97.92      0.  -4680.43  1.37E+1
20a81,89
> ff:    20  -4184.93    778.90   -182.84   -102.21      0.  -4678.79  1.36E+1
> md:          20      0.020     393.46   -4184.93   -3791.47     321.43
> md returns 0
> ff:    20  -4184.93    778.90   -182.84   -102.21      0.  -4678.79  1.36E+1
> md:          20      0.020     393.46   -4184.93   -3791.47     321.43
> md returns 0
> ff:    20  -4184.93    778.90   -182.84   -102.21      0.  -4678.79  1.36E+1
> md:          20      0.020     393.46   -4184.93   -3791.47     321.43
> md returns 0
---------------------------------------
possible FAILURE:  check dhfrndpmtx.out.dif
/home/pharmacy/amber18/AmberTools/test/nab
2c2
< title:
> Reading parm file (dhfrndpmtx.prmtop)
3c3
< 3dfr minus water from mtx.gaff.mol2, ndp.gaff.mol2, dnm.ambpdb.
> Reading parm file (dhfrndpmtx.prmtop)
4c4
< 	mm_options:  cut=999.0
> Reading parm file (dhfrndpmtx.prmtop)
5c5
< 	mm_options:  gb=0
> title:
6c6
< 	mm_options:  rgbmax=25
> 3dfr minus water from mtx.gaff.mol2, ndp.gaff.mol2, dnm.ambpdb.
7c7
< Initialization complete.
> title:
8c8
<      bond:   2960.925326153
> 3dfr minus water from mtx.gaff.mol2, ndp.gaff.mol2, dnm.ambpdb.
9c9
<     angle:   3722.740962351
> title:
10c10
<  dihedral:   1784.917014107
> 3dfr minus water from mtx.gaff.mol2, ndp.gaff.mol2, dnm.ambpdb.
11c11
<     enb14:   1382.478802214
> title:
12c12
<     eel14:   8971.559235491
> 3dfr minus water from mtx.gaff.mol2, ndp.gaff.mol2, dnm.ambpdb.
13c13
<       enb:   -244.914952597
> 	mm_options:  cut=999.0
14c14
<       eel:  -13393.618360175
> 	mm_options:  gb=0
15c15
<       egb:      0.
> 	mm_options:  rgbmax=25
16c16
<     econs:      0.
> Initialization complete.
17c17
<     esurf:      0.
> 	mm_options:  cut=999.0
18c18
<     Total:   5184.088027543
> 	mm_options:  gb=0
19c19
<      frms:    155.577596243
> 	mm_options:  rgbmax=25
20c20
<    NAB total energy is 5184.0880
> Initialization complete.
---------------------------------------
possible FAILURE:  check txmin.out.dif
/home/pharmacy/amber18/AmberTools/test/nab
12c12
< ff:     0  -4107.50    906.22   -192.79   -137.96      0.  -4682.97  1.93E+1
> Reading parm file (gbrna.prmtop)
13c13
< Starting TNCG minimisation
> title:
14c14
<  MIN: Iter =    0  NFunc =     1  E =   -4107.49809  RMSG = 1.9289288E+1
> PDB 5DNB, Dickerson decamer
15c15
<  MIN: Iter =    1  NFunc =     7  E =   -4474.10305  RMSG = 4.3879592
> old prmtop format => using old algorithm for GB parms
16c16
<  MIN: Iter =    2  NFunc =    16  E =   -4529.67227  RMSG = 1.9523426
> 	mm_options:  ntpr=1
17c17
<  MIN: Iter =    3  NFunc =    49  E =   -4535.04724  RMSG = 2.3723465
> 	mm_options:  gb=1
18c18
<  MIN: Iter =    4  NFunc =    77  E =   -4554.68150  RMSG = 1.9188371
> 	mm_options:  kappa=0.10395
19c19
<  MIN: Iter =    5  NFunc =    91  E =   -4568.07173  RMSG = 1.4752420
> 	mm_options:  rgbmax=99.
20c20
< ----------------------------------------------------------------
> 	mm_options:  cut=99.0
21c21
<  END:          :-)  E =   -4568.07173  RMSG =   1.4752420
> 	mm_options:  diel=C
---------------------------------------
possible FAILURE:  check gbnetcdf.out.dif
/home/pharmacy/amber18/AmberTools/test/nab
13a14,52
> Reading parm file (gbrna.prmtop)
> title:
> PDB 5DNB, Dickerson decamer
> old prmtop format => using old algorithm for GB parms
> 	mm_options:  ntpr=10
> 	mm_options:  ntwx=10
> 	mm_options:  ntpr_md=50
> 	mm_options:  gb=1
> 	mm_options:  kappa=0.10395
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
> 	mm_options:  tempi=300.
> 	mm_options:  rattle=1
> Reading parm file (gbrna.prmtop)
> title:
> PDB 5DNB, Dickerson decamer
> old prmtop format => using old algorithm for GB parms
> 	mm_options:  ntpr=10
> 	mm_options:  ntwx=10
> 	mm_options:  ntpr_md=50
> 	mm_options:  gb=1
> 	mm_options:  kappa=0.10395
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
> 	mm_options:  tempi=300.
> 	mm_options:  rattle=1
> Reading parm file (gbrna.prmtop)
> title:
> PDB 5DNB, Dickerson decamer
> old prmtop format => using old algorithm for GB parms
> 	mm_options:  ntpr=10
> 	mm_options:  ntwx=10
> 	mm_options:  ntpr_md=50
> 	mm_options:  gb=1
> 	mm_options:  kappa=0.10395
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
> 	mm_options:  tempi=300.
> 	mm_options:  rattle=1
14a54,61
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> ff:     0  -4111.65    906.22   -192.79   -137.96      0.  -4687.12  1.93E+1
> ff:     0  -4111.65    906.22   -192.79   -137.96      0.  -4687.12  1.93E+1
> md:           1      0.001     384.87   -4180.35   -3795.48     314.41
> md:           1      0.001     384.87   -4180.35   -3795.48     314.41
> ff:     0  -4111.65    906.22   -192.79   -137.96      0.  -4687.12  1.93E+1
16a64,65
> md:           1      0.001     384.87   -4180.35   -3795.48     314.41
> ff:    10  -4166.50    807.30   -188.94    -96.48      0.  -4688.37  1.40E+1
17a67,71
> ff:    10  -4166.50    807.30   -188.94    -96.48      0.  -4688.37  1.40E+1
> ff:    10  -4166.50    807.30   -188.94    -96.48      0.  -4688.37  1.40E+1
> ff:    20  -4189.04    778.91   -182.87   -102.11      0.  -4682.97  1.36E+1
> ff:    20  -4189.04    778.91   -182.87   -102.11      0.  -4682.97  1.36E+1
> ff:    20  -4189.04    778.91   -182.87   -102.11      0.  -4682.97  1.36E+1
19a74,83
> ff:    30  -4190.41    768.24   -174.83    -83.69      0.  -4700.13  1.28E+1
> ff:    30  -4190.41    768.24   -174.83    -83.69      0.  -4700.13  1.28E+1
> ff:    30  -4190.41    768.24   -174.83    -83.69      0.  -4700.13  1.28E+1
> ff:    40  -4171.63    759.11   -159.12    -70.54      0.  -4701.08  1.31E+1
> ff:    40  -4171.63    759.11   -159.12    -70.54      0.  -4701.08  1.31E+1
> ff:    40  -4171.63    759.11   -159.12    -70.54      0.  -4701.08  1.31E+1
> ff:    50  -4157.28    756.72   -152.29    -50.43      0.  -4711.28  1.31E+1
> md:          50      0.050     361.86   -4157.28   -3795.42     295.61
> ff:    50  -4157.28    756.72   -152.29    -50.43      0.  -4711.28  1.31E+1
> md:          50      0.050     361.86   -4157.28   -3795.42     295.61
23a88,91
> ff:    60  -4158.23    771.51   -148.31    -65.91      0.  -4715.51  1.36E+1
> ff:    50  -4157.28    756.72   -152.29    -50.43      0.  -4711.28  1.31E+1
> md:          50      0.050     361.86   -4157.28   -3795.42     295.61
> ff:    60  -4158.23    771.51   -148.31    -65.91      0.  -4715.51  1.36E+1
24a93,98
> ff:    60  -4158.23    771.51   -148.31    -65.91      0.  -4715.51  1.36E+1
> ff:    70  -4175.45    773.40   -165.30    -66.26      0.  -4717.28  1.33E+1
> ff:    70  -4175.45    773.40   -165.30    -66.26      0.  -4717.28  1.33E+1
> ff:    70  -4175.45    773.40   -165.30    -66.26      0.  -4717.28  1.33E+1
> ff:    80  -4183.10    779.12   -174.43    -76.92      0.  -4710.87  1.35E+1
> ff:    80  -4183.10    779.12   -174.43    -76.92      0.  -4710.87  1.35E+1
25a100,106
> ff:    80  -4183.10    779.12   -174.43    -76.92      0.  -4710.87  1.35E+1
> ff:    90  -4179.29    783.63   -180.55    -77.97      0.  -4704.40  1.38E+1
> ff:    90  -4179.29    783.63   -180.55    -77.97      0.  -4704.40  1.38E+1
> ff:    90  -4179.29    783.63   -180.55    -77.97      0.  -4704.40  1.38E+1
> ff:   100  -4183.90    782.99   -186.44    -92.84      0.  -4687.60  1.34E+1
> md:         100      0.100     388.34   -4183.90   -3795.55     317.24
> md returns 0
26a108,113
> ff:   100  -4183.90    782.99   -186.44    -92.84      0.  -4687.60  1.34E+1
> md:         100      0.100     388.34   -4183.90   -3795.55     317.24
> md returns 0
> ff:   100  -4183.90    782.99   -186.44    -92.84      0.  -4687.60  1.34E+1
> md:         100      0.100     388.34   -4183.90   -3795.55     317.24
> md returns 0
---------------------------------------
possible FAILURE:  check tnetcdf.out.dif
/home/pharmacy/amber18/AmberTools/test/nab
49a50,445
> ========== BEG. NETCDF DEBUG ==========
> nc_inq returned 0
> ndimsp=6  nvarsp=5  ngattsp=6  unlimdimidp=0
> NC VARIABLES:
>   Var 0 - spatial
>   Var 1 - time
>   Var 2 - coordinates
>   Var 3 - cell_spatial
>   Var 4 - cell_angular
>   TempVID = -1
> ==========  END NETCDF DEBUG ==========
>   File is a NetCDF AMBER trajectory
>     223 atoms.
>     669 coordinates.
>     101 frames.
> First 3 coords of frame 0: -1.889000 9.159000 7.569000
> ========== BEG. NETCDF DEBUG ==========
> nc_inq returned 0
> ndimsp=6  nvarsp=5  ngattsp=6  unlimdimidp=0
> NC VARIABLES:
>   Var 0 - time
>   Var 1 - spatial
>   Var 2 - coordinates
>   Var 3 - cell_spatial
>   Var 4 - cell_angular
>   TempVID = -1
> ==========  END NETCDF DEBUG ==========
>   File is a NetCDF AMBER trajectory
>     223 atoms.
>     669 coordinates.
>     -1 frames.
> First 3 coords of frame 1: -1.889000 9.159000 7.569000
> First 3 coords of frame 2: 0.301000 5.095000 3.481000
> First 3 coords of frame 3: 2.208000 4.582000 0.757000
> First 3 coords of frame 4: -0.027000 5.820000 3.740000
> First 3 coords of frame 5: -1.321000 6.290000 6.385000
> First 3 coords of frame 6: -3.404000 9.181000 2.957000
> First 3 coords of frame 7: -4.593000 5.471000 0.325000
> First 3 coords of frame 8: -1.697000 0.275000 3.410000
> First 3 coords of frame 9: -2.172000 2.657000 2.793000
> First 3 coords of frame 10: -3.531000 2.565000 1.736000
> ========== BEG. NETCDF DEBUG ==========
> nc_inq returned 0
> ndimsp=6  nvarsp=5  ngattsp=6  unlimdimidp=0
> NC VARIABLES:
>   Var 0 - spatial
>   Var 1 - time
>   Var 2 - coordinates
>   Var 3 - cell_spatial
>   Var 4 - cell_angular
>   TempVID = -1
> ==========  END NETCDF DEBUG ==========
>   File is a NetCDF AMBER trajectory
>     223 atoms.
>     669 coordinates.
>     101 frames.
> First 3 coords of frame 0: -1.889000 9.159000 7.569000
> ========== BEG. NETCDF DEBUG ==========
> nc_inq returned 0
> ndimsp=6  nvarsp=5  ngattsp=6  unlimdimidp=0
> NC VARIABLES:
>   Var 0 - time
>   Var 1 - spatial
>   Var 2 - coordinates
>   Var 3 - cell_spatial
>   Var 4 - cell_angular
>   TempVID = -1
> ==========  END NETCDF DEBUG ==========
>   File is a NetCDF AMBER trajectory
>     223 atoms.
>     669 coordinates.
>     -1 frames.
> First 3 coords of frame 1: -1.889000 9.159000 7.569000
> First 3 coords of frame 2: 0.301000 5.095000 3.481000
> First 3 coords of frame 3: 2.208000 4.582000 0.757000
> First 3 coords of frame 4: -0.027000 5.820000 3.740000
> First 3 coords of frame 5: -1.321000 6.290000 6.385000
> First 3 coords of frame 6: -3.404000 9.181000 2.957000
> First 3 coords of frame 7: -4.593000 5.471000 0.325000
> ========== BEG. NETCDF DEBUG ==========
> nc_inq returned 0
> ndimsp=6  nvarsp=5  ngattsp=6  unlimdimidp=0
> NC VARIABLES:
>   Var 0 - spatial
>   Var 1 - time
>   Var 2 - coordinates
>   Var 3 - cell_spatial
>   Var 4 - cell_angular
>   TempVID = -1
> ==========  END NETCDF DEBUG ==========
>   File is a NetCDF AMBER trajectory
>     223 atoms.
>     669 coordinates.
>     101 frames.
> First 3 coords of frame 0: -1.889000 9.159000 7.569000
> ========== BEG. NETCDF DEBUG ==========
> nc_inq returned 0
> First 3 coords of frame 19: -4.274000 9.471000 1.193000
> ndimsp=6  nvarsp=5  ngattsp=6  unlimdimidp=0
> NC VARIABLES:
>   Var 0 - time
>   Var 1 - spatial
>   Var 2 - coordinates
>   Var 3 - cell_spatial
>   Var 4 - cell_angular
>   TempVID = -1
> ==========  END NETCDF DEBUG ==========
>   File is a NetCDF AMBER trajectory
>     223 atoms.
>     669 coordinates.
>     -1 frames.
> First 3 coords of frame 1: -1.889000 9.159000 7.569000
> First 3 coords of frame 2: 0.301000 5.095000 3.481000
> First 3 coords of frame 20: -5.820000 7.877000 1.345000
> First 3 coords of frame 3: 2.208000 4.582000 0.757000
> First 3 coords of frame 4: -0.027000 5.820000 3.740000
> First 3 coords of frame 5: -1.321000 6.290000 6.385000
> First 3 coords of frame 21: -3.984000 8.102000 0.873000
> First 3 coords of frame 6: -3.404000 9.181000 2.957000
> First 3 coords of frame 22: -5.518000 8.504000 3.522000
> First 3 coords of frame 7: -4.593000 5.471000 0.325000
> First 3 coords of frame 23: -5.618000 9.795000 4.959000
> First 3 coords of frame 8: -1.697000 0.275000 3.410000
> First 3 coords of frame 24: -5.768000 10.434000 3.117000
> First 3 coords of frame 9: -2.172000 2.657000 2.793000
> First 3 coords of frame 10: -3.531000 2.565000 1.736000
> First 3 coords of frame 25: -1.753000 13.969000 3.643000
> First 3 coords of frame 11: -1.606000 2.770000 4.464000
> First 3 coords of frame 26: -4.930000 12.017000 2.296000
> First 3 coords of frame 12: -1.684000 5.329000 4.387000
> First 3 coords of frame 27: -5.958000 10.559000 5.234000
> First 3 coords of frame 13: -1.136000 7.169000 4.585000
> First 3 coords of frame 28: -4.949000 12.649000 5.302000
> First 3 coords of frame 14: -1.517000 9.119000 5.268000
> First 3 coords of frame 29: -4.781000 12.707000 6.417000
> First 3 coords of frame 15: -2.925000 11.639000 2.999000
> First 3 coords of frame 16: -2.769000 13.634000 2.290000
> First 3 coords of frame 30: -4.808000 12.013000 6.113000
> First 3 coords of frame 17: -0.527000 14.857000 2.019000
> First 3 coords of frame 31: -5.242000 10.630000 6.468000
> First 3 coords of frame 18: -2.482000 14.407000 1.704000
> First 3 coords of frame 32: -5.855000 10.416000 2.349000
> First 3 coords of frame 19: -4.274000 9.471000 1.193000
> First 3 coords of frame 33: -6.738000 11.268000 4.206000
> First 3 coords of frame 20: -5.820000 7.877000 1.345000
> First 3 coords of frame 21: -3.984000 8.102000 0.873000
> First 3 coords of frame 34: -5.618000 9.121000 1.789000
> First 3 coords of frame 22: -5.518000 8.504000 3.522000
> First 3 coords of frame 35: -6.056000 11.350000 1.912000
> First 3 coords of frame 23: -5.618000 9.795000 4.959000
> First 3 coords of frame 36: -6.260000 12.125000 2.420000
> First 3 coords of frame 24: -5.768000 10.434000 3.117000
> First 3 coords of frame 37: -4.699000 11.546000 0.949000
> First 3 coords of frame 25: -1.753000 13.969000 3.643000
> First 3 coords of frame 38: -4.278000 13.449000 1.291000
> First 3 coords of frame 26: -4.930000 12.017000 2.296000
> First 3 coords of frame 39: -3.374000 14.644000 2.745000
> First 3 coords of frame 27: -5.958000 10.559000 5.234000
> First 3 coords of frame 28: -4.949000 12.649000 5.302000
> First 3 coords of frame 40: -3.602000 12.907000 1.219000
> First 3 coords of frame 29: -4.781000 12.707000 6.417000
> First 3 coords of frame 30: -4.808000 12.013000 6.113000
> First 3 coords of frame 41: -4.184000 11.930000 2.282000
> First 3 coords of frame 42: -4.788000 8.764000 2.906000
> First 3 coords of frame 31: -5.242000 10.630000 6.468000
> First 3 coords of frame 32: -5.855000 10.416000 2.349000
> First 3 coords of frame 43: -3.312000 8.130000 3.582000
> First 3 coords of frame 33: -6.738000 11.268000 4.206000
> First 3 coords of frame 44: -4.561000 11.495000 5.227000
> First 3 coords of frame 34: -5.618000 9.121000 1.789000
> First 3 coords of frame 45: -5.934000 11.534000 2.999000
> First 3 coords of frame 35: -6.056000 11.350000 1.912000
> First 3 coords of frame 36: -6.260000 12.125000 2.420000
> First 3 coords of frame 46: -6.046000 9.621000 0.507000
> First 3 coords of frame 37: -4.699000 11.546000 0.949000
> First 3 coords of frame 47: -5.465000 8.518000 0.634000
> First 3 coords of frame 38: -4.278000 13.449000 1.291000
> First 3 coords of frame 48: -7.413000 10.823000 2.023000
> First 3 coords of frame 39: -3.374000 14.644000 2.745000
> First 3 coords of frame 40: -3.602000 12.907000 1.219000
> First 3 coords of frame 49: -6.565000 10.178000 -0.381000
> First 3 coords of frame 41: -4.184000 11.930000 2.282000
> First 3 coords of frame 50: -7.280000 12.695000 4.159000
> First 3 coords of frame 42: -4.788000 8.764000 2.906000
> First 3 coords of frame 51: -5.102000 13.243000 3.636000
> First 3 coords of frame 43: -3.312000 8.130000 3.582000
> First 3 coords of frame 52: -4.335000 12.925000 5.943000
> First 3 coords of frame 44: -4.561000 11.495000 5.227000
> First 3 coords of frame 45: -5.934000 11.534000 2.999000
> First 3 coords of frame 53: -4.110000 12.411000 5.719000
> First 3 coords of frame 46: -6.046000 9.621000 0.507000
> First 3 coords of frame 54: -4.772000 10.262000 3.127000
> First 3 coords of frame 47: -5.465000 8.518000 0.634000
> First 3 coords of frame 55: -3.594000 12.985000 5.576000
> First 3 coords of frame 48: -7.413000 10.823000 2.023000
> First 3 coords of frame 56: -2.625000 15.285000 3.280000
> First 3 coords of frame 49: -6.565000 10.178000 -0.381000
> First 3 coords of frame 57: -5.189000 14.892000 1.776000
> First 3 coords of frame 50: -7.280000 12.695000 4.159000
> First 3 coords of frame 51: -5.102000 13.243000 3.636000
> First 3 coords of frame 58: -7.237000 10.712000 2.268000
> First 3 coords of frame 52: -4.335000 12.925000 5.943000
> First 3 coords of frame 59: -5.952000 9.583000 -1.797000
> First 3 coords of frame 53: -4.110000 12.411000 5.719000
> First 3 coords of frame 54: -4.772000 10.262000 3.127000
> First 3 coords of frame 60: -6.678000 14.324000 -0.814000
> First 3 coords of frame 55: -3.594000 12.985000 5.576000
> First 3 coords of frame 61: -6.560000 12.690000 0.097000
> First 3 coords of frame 56: -2.625000 15.285000 3.280000
> First 3 coords of frame 62: -4.987000 12.127000 0.226000
> First 3 coords of frame 57: -5.189000 14.892000 1.776000
> First 3 coords of frame 63: -2.798000 13.673000 1.675000
> First 3 coords of frame 58: -7.237000 10.712000 2.268000
> First 3 coords of frame 59: -5.952000 9.583000 -1.797000
> First 3 coords of frame 64: -0.713000 15.277000 1.662000
> First 3 coords of frame 60: -6.678000 14.324000 -0.814000
> First 3 coords of frame 65: -2.044000 15.097000 2.966000
> First 3 coords of frame 61: -6.560000 12.690000 0.097000
> First 3 coords of frame 66: -5.618000 8.958000 1.008000
> First 3 coords of frame 62: -4.987000 12.127000 0.226000
> First 3 coords of frame 67: -3.247000 11.914000 2.428000
> First 3 coords of frame 63: -2.798000 13.673000 1.675000
> First 3 coords of frame 68: 1.221000 13.752000 2.297000
> First 3 coords of frame 64: -0.713000 15.277000 1.662000
> First 3 coords of frame 69: 4.598000 10.377000 2.593000
> First 3 coords of frame 65: -2.044000 15.097000 2.966000
> First 3 coords of frame 66: -5.618000 8.958000 1.008000
> First 3 coords of frame 70: 3.166000 12.341000 -0.477000
> First 3 coords of frame 67: -3.247000 11.914000 2.428000
> First 3 coords of frame 71: -2.090000 12.622000 -1.999000
> First 3 coords of frame 68: 1.221000 13.752000 2.297000
> First 3 coords of frame 72: -4.386000 12.036000 -1.247000
> First 3 coords of frame 69: 4.598000 10.377000 2.593000
> First 3 coords of frame 73: -4.942000 13.076000 -1.993000
> First 3 coords of frame 70: 3.166000 12.341000 -0.477000
> First 3 coords of frame 74: -2.492000 13.733000 -3.354000
> First 3 coords of frame 71: -2.090000 12.622000 -1.999000
> First 3 coords of frame 75: 0.030000 14.099000 -2.139000
> First 3 coords of frame 72: -4.386000 12.036000 -1.247000
> First 3 coords of frame 76: 2.568000 12.359000 0.093000
> First 3 coords of frame 73: -4.942000 13.076000 -1.993000
> First 3 coords of frame 74: -2.492000 13.733000 -3.354000
> First 3 coords of frame 77: 3.478000 11.249000 2.507000
> First 3 coords of frame 75: 0.030000 14.099000 -2.139000
> First 3 coords of frame 78: 1.260000 10.719000 5.267000
> First 3 coords of frame 76: 2.568000 12.359000 0.093000
> First 3 coords of frame 79: 5.194000 7.892000 4.169000
> First 3 coords of frame 77: 3.478000 11.249000 2.507000
> First 3 coords of frame 80: 6.612000 7.672000 2.495000
> First 3 coords of frame 78: 1.260000 10.719000 5.267000
> First 3 coords of frame 79: 5.194000 7.892000 4.169000
> First 3 coords of frame 81: 5.162000 6.470000 4.982000
> First 3 coords of frame 80: 6.612000 7.672000 2.495000
> First 3 coords of frame 82: 3.689000 9.079000 2.261000
> First 3 coords of frame 81: 5.162000 6.470000 4.982000
> First 3 coords of frame 83: 4.090000 9.759000 4.371000
> First 3 coords of frame 82: 3.689000 9.079000 2.261000
> First 3 coords of frame 84: 1.271000 11.204000 2.404000
> First 3 coords of frame 83: 4.090000 9.759000 4.371000
> First 3 coords of frame 85: 4.313000 10.370000 1.966000
> First 3 coords of frame 84: 1.271000 11.204000 2.404000
> First 3 coords of frame 86: 4.422000 8.597000 3.082000
> First 3 coords of frame 85: 4.313000 10.370000 1.966000
> First 3 coords of frame 87: 5.453000 8.964000 3.211000
> First 3 coords of frame 86: 4.422000 8.597000 3.082000
> First 3 coords of frame 88: 2.536000 8.491000 5.063000
> First 3 coords of frame 87: 5.453000 8.964000 3.211000
> First 3 coords of frame 88: 2.536000 8.491000 5.063000
> First 3 coords of frame 89: 2.008000 10.901000 3.819000
> First 3 coords of frame 89: 2.008000 10.901000 3.819000
> First 3 coords of frame 90: 3.172000 9.683000 1.243000
> First 3 coords of frame 90: 3.172000 9.683000 1.243000
> First 3 coords of frame 91: 0.094000 9.538000 3.050000
> First 3 coords of frame 91: 0.094000 9.538000 3.050000
> First 3 coords of frame 92: 5.441000 7.516000 3.543000
> First 3 coords of frame 93: 4.462000 7.106000 3.008000
> First 3 coords of frame 92: 5.441000 7.516000 3.543000
> First 3 coords of frame 94: 4.677000 7.590000 2.894000
> First 3 coords of frame 93: 4.462000 7.106000 3.008000
> First 3 coords of frame 95: 3.847000 9.167000 4.406000
> First 3 coords of frame 94: 4.677000 7.590000 2.894000
> First 3 coords of frame 96: 2.834000 9.553000 3.041000
> First 3 coords of frame 95: 3.847000 9.167000 4.406000
> First 3 coords of frame 97: 2.411000 8.305000 4.582000
> First 3 coords of frame 96: 2.834000 9.553000 3.041000
> First 3 coords of frame 98: 5.773000 7.299000 3.811000
> First 3 coords of frame 97: 2.411000 8.305000 4.582000
> First 3 coords of frame 99: 5.345000 8.746000 3.518000
> First 3 coords of frame 98: 5.773000 7.299000 3.811000
> First 3 coords of frame 100: 2.959000 8.941000 4.062000
> First 3 coords of frame 99: 5.345000 8.746000 3.518000
> First 3 coords of frame 101: 4.466000 8.801000 1.890000
> First 3 coords of frame 100: 2.959000 8.941000 4.062000
> First 3 coords of frame 101: 4.466000 8.801000 1.890000
> First 3 coords of frame 11: -1.606000 2.770000 4.464000
> First 3 coords of frame 12: -1.684000 5.329000 4.387000
> First 3 coords of frame 13: -1.136000 7.169000 4.585000
> First 3 coords of frame 14: -1.517000 9.119000 5.268000
> First 3 coords of frame 15: -2.925000 11.639000 2.999000
> First 3 coords of frame 16: -2.769000 13.634000 2.290000
> First 3 coords of frame 17: -0.527000 14.857000 2.019000
> First 3 coords of frame 18: -2.482000 14.407000 1.704000
> First 3 coords of frame 19: -4.274000 9.471000 1.193000
> First 3 coords of frame 20: -5.820000 7.877000 1.345000
> First 3 coords of frame 21: -3.984000 8.102000 0.873000
> First 3 coords of frame 22: -5.518000 8.504000 3.522000
> First 3 coords of frame 23: -5.618000 9.795000 4.959000
> First 3 coords of frame 24: -5.768000 10.434000 3.117000
> First 3 coords of frame 25: -1.753000 13.969000 3.643000
> First 3 coords of frame 26: -4.930000 12.017000 2.296000
> First 3 coords of frame 27: -5.958000 10.559000 5.234000
> First 3 coords of frame 28: -4.949000 12.649000 5.302000
> First 3 coords of frame 29: -4.781000 12.707000 6.417000
> First 3 coords of frame 30: -4.808000 12.013000 6.113000
> First 3 coords of frame 31: -5.242000 10.630000 6.468000
> First 3 coords of frame 32: -5.855000 10.416000 2.349000
> First 3 coords of frame 33: -6.738000 11.268000 4.206000
> First 3 coords of frame 34: -5.618000 9.121000 1.789000
> First 3 coords of frame 35: -6.056000 11.350000 1.912000
> First 3 coords of frame 36: -6.260000 12.125000 2.420000
> First 3 coords of frame 37: -4.699000 11.546000 0.949000
> First 3 coords of frame 38: -4.278000 13.449000 1.291000
> First 3 coords of frame 39: -3.374000 14.644000 2.745000
> First 3 coords of frame 40: -3.602000 12.907000 1.219000
> First 3 coords of frame 41: -4.184000 11.930000 2.282000
> First 3 coords of frame 42: -4.788000 8.764000 2.906000
> First 3 coords of frame 43: -3.312000 8.130000 3.582000
> First 3 coords of frame 44: -4.561000 11.495000 5.227000
> First 3 coords of frame 45: -5.934000 11.534000 2.999000
> First 3 coords of frame 46: -6.046000 9.621000 0.507000
> First 3 coords of frame 47: -5.465000 8.518000 0.634000
> First 3 coords of frame 48: -7.413000 10.823000 2.023000
> First 3 coords of frame 49: -6.565000 10.178000 -0.381000
> First 3 coords of frame 50: -7.280000 12.695000 4.159000
> First 3 coords of frame 51: -5.102000 13.243000 3.636000
> First 3 coords of frame 52: -4.335000 12.925000 5.943000
> First 3 coords of frame 53: -4.110000 12.411000 5.719000
> First 3 coords of frame 54: -4.772000 10.262000 3.127000
> First 3 coords of frame 55: -3.594000 12.985000 5.576000
> First 3 coords of frame 56: -2.625000 15.285000 3.280000
> First 3 coords of frame 57: -5.189000 14.892000 1.776000
> First 3 coords of frame 58: -7.237000 10.712000 2.268000
> First 3 coords of frame 59: -5.952000 9.583000 -1.797000
> First 3 coords of frame 60: -6.678000 14.324000 -0.814000
> First 3 coords of frame 61: -6.560000 12.690000 0.097000
> First 3 coords of frame 62: -4.987000 12.127000 0.226000
> First 3 coords of frame 63: -2.798000 13.673000 1.675000
> First 3 coords of frame 64: -0.713000 15.277000 1.662000
> First 3 coords of frame 65: -2.044000 15.097000 2.966000
> First 3 coords of frame 66: -5.618000 8.958000 1.008000
> First 3 coords of frame 67: -3.247000 11.914000 2.428000
> First 3 coords of frame 68: 1.221000 13.752000 2.297000
> First 3 coords of frame 69: 4.598000 10.377000 2.593000
> First 3 coords of frame 70: 3.166000 12.341000 -0.477000
> First 3 coords of frame 71: -2.090000 12.622000 -1.999000
> First 3 coords of frame 72: -4.386000 12.036000 -1.247000
> First 3 coords of frame 73: -4.942000 13.076000 -1.993000
> First 3 coords of frame 74: -2.492000 13.733000 -3.354000
> First 3 coords of frame 75: 0.030000 14.099000 -2.139000
> First 3 coords of frame 76: 2.568000 12.359000 0.093000
> First 3 coords of frame 77: 3.478000 11.249000 2.507000
> First 3 coords of frame 78: 1.260000 10.719000 5.267000
> First 3 coords of frame 79: 5.194000 7.892000 4.169000
> First 3 coords of frame 80: 6.612000 7.672000 2.495000
> First 3 coords of frame 81: 5.162000 6.470000 4.982000
> First 3 coords of frame 82: 3.689000 9.079000 2.261000
> First 3 coords of frame 83: 4.090000 9.759000 4.371000
> First 3 coords of frame 84: 1.271000 11.204000 2.404000
> First 3 coords of frame 85: 4.313000 10.370000 1.966000
> First 3 coords of frame 86: 4.422000 8.597000 3.082000
> First 3 coords of frame 87: 5.453000 8.964000 3.211000
> First 3 coords of frame 88: 2.536000 8.491000 5.063000
> First 3 coords of frame 89: 2.008000 10.901000 3.819000
> First 3 coords of frame 90: 3.172000 9.683000 1.243000
> First 3 coords of frame 91: 0.094000 9.538000 3.050000
> First 3 coords of frame 92: 5.441000 7.516000 3.543000
> First 3 coords of frame 93: 4.462000 7.106000 3.008000
> First 3 coords of frame 94: 4.677000 7.590000 2.894000
> First 3 coords of frame 95: 3.847000 9.167000 4.406000
> First 3 coords of frame 96: 2.834000 9.553000 3.041000
> First 3 coords of frame 97: 2.411000 8.305000 4.582000
> First 3 coords of frame 98: 5.773000 7.299000 3.811000
> First 3 coords of frame 99: 5.345000 8.746000 3.518000
> First 3 coords of frame 100: 2.959000 8.941000 4.062000
> First 3 coords of frame 101: 4.466000 8.801000 1.890000
> First 3 coords of frame 8: -1.697000 0.275000 3.410000
> First 3 coords of frame 9: -2.172000 2.657000 2.793000
> First 3 coords of frame 10: -3.531000 2.565000 1.736000
> First 3 coords of frame 11: -1.606000 2.770000 4.464000
> First 3 coords of frame 12: -1.684000 5.329000 4.387000
> First 3 coords of frame 13: -1.136000 7.169000 4.585000
> First 3 coords of frame 14: -1.517000 9.119000 5.268000
> First 3 coords of frame 15: -2.925000 11.639000 2.999000
> First 3 coords of frame 16: -2.769000 13.634000 2.290000
> First 3 coords of frame 17: -0.527000 14.857000 2.019000
> First 3 coords of frame 18: -2.482000 14.407000 1.704000
---------------------------------------
possible FAILURE:  check variable_14scale.out.dif
/home/pharmacy/amber18/AmberTools/test/nab
1a2,31
> Reading parm file (NMA_scescnb.prmtop)
> Reading parm file (NMA_scescnb.prmtop)
> Reading parm file (NMA_scescnb.prmtop)
> title:
> ACE
> 	mm_options:  ntpr=1
> 	mm_options:  gb=1
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
> 	mm_options:  e_debug=0
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> ff:     0    -28.68      2.47      2.42    -23.96      0.     -9.61  4.56
> title:
> ACE
> 	mm_options:  ntpr=1
> 	mm_options:  gb=1
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
> 	mm_options:  e_debug=0
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> ff:     0    -28.68      2.47      2.42    -23.96      0.     -9.61  4.56
> title:
> ACE
> 	mm_options:  ntpr=1
> 	mm_options:  gb=1
> 	mm_options:  cut=99.0
> 	mm_options:  diel=C
> 	mm_options:  e_debug=0
>       iter    Total       bad      vdW     elect   nonpolar   genBorn      frms
> ff:     0    -28.68      2.47      2.42    -23.96      0.     -9.61  4.56
---------------------------------------
possible FAILURE:  check dhfr_ips.out.dif
/home/pharmacy/amber18/AmberTools/test/nab
5c5
< 	mm_options:  nsnb=100
> Reading parm file (dhfr.top)
6c6
< 	mm_options:  ntpr=1
> title:
7c7
< 	mm_options:  ntpr_md=1
> Reading parm file (dhfr.top)
8c8
< 	mm_options:  cut=12.0
> title:
9c9
< 	mm_options:  ips=2
> Reading parm file (dhfr.top)
10c10
< 	mm_options:  diel=C
> title:
11c11
< 	mm_options:  rattle=0
>      Parameter topology includes 10-12 terms:
12c12
<  IPS Radius:  12.00
>      These are assumed to be zero here (e.g. from TIP3P water)
13c13
<  IPS parameters for electrostatic energy:
>      Parameter topology includes 10-12 terms:
14c14
<   aipse,bipse0,bipse1,bipse2,bipse3:
>      These are assumed to be zero here (e.g. from TIP3P water)
15c15
<   2.737821 -2.737821  1.109466  0.070800  0.007917
>      Parameter topology includes 10-12 terms:
16c16
<  eipssnb, eipssel=           0.           0.
>      These are assumed to be zero here (e.g. from TIP3P water)
17c17
<   IPS region volume=        7238.2294739
> 	mm_options:  nsnb=100
18c18
<   nblist_box, number of atoms= 22930
> 	mm_options:  ntpr=1
19c19
<   nblist_box, number of pairs= 8190272
> 	mm_options:  ntpr_md=1
20c20
<      bond:    452.168967612
> 	mm_options:  cut=12.0
21c21
<     angle:   1277.033431840
> 	mm_options:  ips=2
22c22
<  dihedral:    968.354208295
> 	mm_options:  diel=C
23c23
<     enb14:    545.944036679
> 	mm_options:  rattle=0
24c24
<     eel14:   6666.392004434
>  IPS Radius:  12.00
25c25
<       enb:   8309.557495185
>  IPS parameters for electrostatic energy:
26c26
<       eel:  -89881.028092054
>   aipse,bipse0,bipse1,bipse2,bipse3:
27c27
<       egb:      0.
>   2.737821 -2.737821  1.109466  0.070800  0.007917
28c28
<     econs:      0.
>  eipssnb, eipssel=           0.           0.
29c29
<     esurf:      0.
>   IPS region volume=        7238.2294739
30c30
<     Total:  -71661.577948009
> 	mm_options:  nsnb=100
31c31
<      frms:     14.365951944
> 	mm_options:  ntpr=1
---------------------------------------
possible FAILURE:  check all.dat.dif
/home/pharmacy/amber18/AmberTools/src/cpptraj/test/Test_RemdTraj
1,44d0
< #Frame           d1%0
<        1       8.2104
<        2       8.9329
<        3       8.3045
<        4       7.2944
<        5       8.1401
<        6       8.2806
<        7       8.0268
<        8       6.9410
<        9       6.4982
<       10       7.8984
< #Frame           d1%1
<        1       6.7282
<        2       7.7287
<        3       7.3719
<        4       8.0058
<        5       7.7618
<        6       6.5387
<        7       8.2636
<        8       8.2292
<        9       8.7832
<       10       7.0627
< #Frame           d1%2
<        1       8.3933
<        2       7.1789
<        3       6.7734
<        4       6.1299
<        5       6.1132
<        6       8.1626
<        7       6.9243
<        8       6.8014
<        9       6.9433
<       10       7.2731
< #Frame           d1%3
<        1       6.9294
<        2       7.1744
<        3       8.4155
<        4       8.3455
<        5       7.6522
<        6       6.9092
<        7       7.0371
<        8       6.3343
<        9       7.0574
<       10       7.7410
---------------------------------------
possible FAILURE:  check mdout.tip4p.dif
/home/pharmacy/amber18/test/tip4p
198a199
> times
---------------------------------------
possible FAILURE:  check mdout.tip4p_nve.dif
/home/pharmacy/amber18/test/tip4p
381a382,383
> 81 times
>  04/02/2019
---------------------------------------
possible FAILURE:  check mdout.dhfr.dif
/home/pharmacy/amber18/test/dhfr
234a235
>  04/02/2019
---------------------------------------
possible FAILURE:  check mdout.dhfr.noshake.dif
/home/pharmacy/amber18/test/dhfr
161a162,163
> ---
> es
---------------------------------------
possible FAILURE:  check mdout.dhfr.xmin.dif
/home/pharmacy/amber18/test/dhfr
194a195
>  04/02/2019
---------------------------------------
possible FAILURE:  check variable_14_ntb1.mdout.dif
/home/pharmacy/amber18/test/variable_14
380a381
>  04/02/2019
---------------------------------------
possible FAILURE:  check mdout.dif
/home/pharmacy/amber18/test/nmropt/pme/angle
346a347
>  04/02/2019
---------------------------------------
possible FAILURE:  check mdout.dif
/home/pharmacy/amber18/test/nmropt/pme/nmropt_1_torsion
346a347
>  04/02/2019
---------------------------------------
possible FAILURE:  check mdout.dif
/home/pharmacy/amber18/test/nmropt/pme/tautp
303a304
>  04/02/2019
---------------------------------------
possible FAILURE:  check mdout.dif
/home/pharmacy/amber18/test/nmropt/pme/temp
303a304
>  04/02/2019
---------------------------------------
possible FAILURE:  check mdout.trxox.dif
/home/pharmacy/amber18/test/gb7_trx
95a96
> es
---------------------------------------
possible FAILURE:  check mdout.trxox_md.dif
/home/pharmacy/amber18/test/gb8_trx
208a209
> es
---------------------------------------
possible FAILURE:  check md.LES.out.dif
/home/pharmacy/amber18/test/LES
104a105
>  04/02/2019
---------------------------------------
possible FAILURE:  check mdout.dif
/home/pharmacy/amber18/test/nfe/abmd_ANALYSIS
1,250d0
<           -------------------------------------------------------
<           -------------------------------------------------------
< File Assignments:
<  Here is the input file:
<  &cntrl
<   igb = 0, ntx = 5, irest = 1,
<   ntb = 1, ntp = 0, temp0 = 300.,
<   ntt = 3, gamma_ln = 1.,
<   ntf = 2, ntc = 2, tol = 0.0000,
<   cut = 8., dt = 0.00, ig = 71277,
<   ntpr = 5, ntwx = 0, nstlim = 50, infe = 1,
<  /
<  &abmd
<    mode = 'ANALYSIS'
<    monitor_file = 'monitor.txt'
<    monitor_freq = 1
<    cv_file = 'cv.in'
<  /
< --------------------------------------------------------------------------------
<    1.  RESOURCE   USE:
< --------------------------------------------------------------------------------
<  getting new box info from bottom of inpcrd
<  NATOM  =    3143 NTYPES =      15 NBONH =    3064 MBONA  =      80
<  NTHETH =     139 MTHETA =     110 NPHIH =     283 MPHIA  =     199
<  NHPARM =       0 NPARM  =       0 NNB   =    4756 NRES   =    1013
<  NBONA  =      80 NTHETA =     110 NPHIA =     199 NUMBND =      31
<  NUMANG =      60 NPTRA  =      33 NATYP =      23 NPHB   =       1
<  IFBOX  =       2 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
<  NCOPY  =       0
<      BOX TYPE: TRUNCATED OCTAHEDRON
< --------------------------------------------------------------------------------
<    2.  CONTROL  DATA  FOR  THE  RUN
< --------------------------------------------------------------------------------
< NGLY
< General flags:
<      imin    =       0, nmropt  =       0
< Nature and format of input:
<      ntx     =       5, irest   =       1, ntrx    =       1
< Nature and format of output:
<      ntxo    =       2, ntpr    =       5, ntrx    =       1, ntwr    =      50
<      iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
<      ioutfm  =       1, ntwprt  =       0, idecomp =       0, rbornstat=      0
< Potential function:
<      ntf     =       2, ntb     =       1, igb     =       0, nsnb    =      25
<      ipol    =       0, gbsa    =       0, iesp    =       0
<      dielc   =   1.0000, cut     =   8.0000, intdiel =   1.0000
< Frozen or restrained atoms:
<      ibelly  =       0, ntr     =       0
< Molecular dynamics:
<      nstlim  =        50, nscm    =      1000, nrespa  =         1
<      t       =   0., dt      =   0.0020, vlimit  =  20.0000
< Langevin dynamics temperature regulation:
<      ig      =   71277
<      temp0   = 300.0000, tempi   =   0., gamma_ln=   1.0000
< SHAKE:
<      ntc     =       2, jfastw  =       0
<      tol     =   0.0000
< Ewald parameters:
<      verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
<      vdwmeth =       1, eedmeth =       1, netfrc  =       1
<      Box X =   34.47   Box Y =   34.47   Box Z =   34.47
<      Alpha =  109.47   Beta  =  109.47   Gamma =  109.47
<      NFFT1 =   36       NFFT2 =   36       NFFT3 =   36
<      Cutoff=    8.00   Tol   =0.10E-4
<      Ewald Coefficient =  0.3486
<      Interpolation order =    4
< --------------------------------------------------------------------------------
<    3.  ATOMIC COORDINATES AND VELOCITIES
< --------------------------------------------------------------------------------
< NGLY
<  begin time read from input coords =     0. ps
<  Number of triangulated 3-point waters found:     1001
<      Sum of charges from parm topology file =  -0.0000000
<      Forcing neutrality...
< --------------------------------------------------------------------------------
<    4.  RESULTS
< --------------------------------------------------------------------------------
<  NFE : () () () () () () () () () ()   A. B. M. D.  () () () () () () () () ()
<  NFE :
<  NFE : mode = ANALYSIS
<  NFE :
<  NFE : CV #1
<  NFE :   type = 'MULTI_RMSD'
<  NFE : <> group <> #1:
<  NFE : atoms = (1 [N], 5 [CA], 8 [C], 10 [N], 12 [CA],
<  NFE :    29 [C], 31 [N], 33 [CA], 41 [C], 43 [N],
<  NFE :    53 [CA], 55 [C], 57 [N], 59 [CA], 70 [C],
<  NFE :    72 [N], 74 [CA], 84 [C], 86 [N], 88 [CA],
<  NFE :    91 [C], 93 [N], 95 [CA], 105 [C], 107 [N],
<  NFE :    109 [CA], 129 [C], 131 [N], 133 [CA], 136 [C])
<  NFE : reference coordinates :
<  NFE :        1 :   -0.29,    4.03,  -17.15
<  NFE :        5 :    0.47,    4.46,  -16.54
<  NFE :        8 :    1.93,    4.40,  -16.85
<  NFE :       10 :    2.78,    4.75,  -16.00
<  NFE :       12 :    4.24,    4.79,  -16.12
<  NFE :       29 :    4.93,    4.19,  -14.90
<  NFE :       31 :    6.13,    3.68,  -15.06
<  NFE :       33 :    6.94,    3.05,  -14.02
<  NFE :       41 :    8.38,    3.58,  -14.03
<  NFE :       43 :    8.73,    4.54,  -13.17
<  NFE :       53 :   10.07,    5.08,  -13.08
<  NFE :       55 :   11.16,    4.09,  -12.71
<  NFE :       57 :   10.86,    2.98,  -12.09
<  NFE :       59 :   11.82,    1.94,  -11.73
<  NFE :       70 :   12.35,    1.16,  -12.92
<  NFE :       72 :   11.67,    1.15,  -14.03
<  NFE :       74 :   12.09,    0.51,  -15.29
<  NFE :       84 :   12.13,    1.46,  -16.47
<  NFE :       86 :   11.48,    2.61,  -16.39
<  NFE :       88 :   11.36,    3.58,  -17.46
<  NFE :       91 :   10.38,    3.19,  -18.54
<  NFE :       93 :    9.30,    2.52,  -18.22
<  NFE :       95 :    8.35,    1.93,  -19.17
<  NFE :      105 :    6.91,    2.35,  -18.92
<  NFE :      107 :    6.06,    2.25,  -19.92
<  NFE :      109 :    4.66,    2.61,  -19.91
<  NFE :      129 :    3.76,    1.41,  -19.92
<  NFE :      131 :    2.69,    1.45,  -19.46
<  NFE :      133 :    1.69,    0.44,  -19.40
<  NFE :      136 :    0.61,    0.77,  -18.87
<  NFE :
<  NFE : monitor_file = monitor.txt
<  NFE : monitor_freq = 1 (0.002 ps)
<  NFE :
<  NFE : () () () () () () () () () () () () () () () () () () () () () () () ()
<  ---------------------------------------------------
<  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
<  using   5000. points per unit in tabled values
<  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
<  ---------------------------------------------------
<  NSTEP =        5   TIME(PS) =       0.01  TEMP(K) =   302.6  PRESS =     0.
<  Etot   =     -8321.483  EKtot   =      1914.182  EPtot      =    -10235.665
<  BOND   =        19.073  ANGLE   =        63.592  DIHED      =        72.696
<  1-4 NB =        31.932  1-4 EEL =       541.000  VDWAALS    =      1297.273
<  EELEC  =    -12261.233  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.563E-3
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       10   TIME(PS) =       0.02  TEMP(K) =   303.1  PRESS =     0.
<  Etot   =     -8329.330  EKtot   =      1917.163  EPtot      =    -10246.494
<  BOND   =        25.274  ANGLE   =        68.106  DIHED      =        73.104
<  1-4 NB =        34.017  1-4 EEL =       541.643  VDWAALS    =      1326.260
<  EELEC  =    -12314.902  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.291E-3
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       15   TIME(PS) =       0.03  TEMP(K) =   297.2  PRESS =     0.
<  Etot   =     -8320.076  EKtot   =      1879.655  EPtot      =    -10199.731
<  BOND   =        25.731  ANGLE   =        67.704  DIHED      =        76.286
<  1-4 NB =        31.494  1-4 EEL =       535.045  VDWAALS    =      1359.517
<  EELEC  =    -12295.510  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.142E-3
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       20   TIME(PS) =       0.04  TEMP(K) =   299.1  PRESS =     0.
<  Etot   =     -8311.958  EKtot   =      1892.032  EPtot      =    -10203.990
<  BOND   =        32.830  ANGLE   =        68.244  DIHED      =        72.898
<  1-4 NB =        28.390  1-4 EEL =       536.411  VDWAALS    =      1387.068
<  EELEC  =    -12329.834  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.263E-4
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       25   TIME(PS) =       0.05  TEMP(K) =   301.8  PRESS =     0.
<  Etot   =     -8313.586  EKtot   =      1908.683  EPtot      =    -10222.269
<  BOND   =        35.446  ANGLE   =        70.843  DIHED      =        73.476
<  1-4 NB =        28.888  1-4 EEL =       538.883  VDWAALS    =      1406.839
<  EELEC  =    -12376.647  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.306E-4
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       30   TIME(PS) =       0.06  TEMP(K) =   307.8  PRESS =     0.
<  Etot   =     -8308.138  EKtot   =      1947.161  EPtot      =    -10255.300
<  BOND   =        32.860  ANGLE   =        64.449  DIHED      =        74.428
<  1-4 NB =        30.204  1-4 EEL =       534.519  VDWAALS    =      1408.103
<  EELEC  =    -12399.866  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.744E-4
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       35   TIME(PS) =       0.07  TEMP(K) =   296.0  PRESS =     0.
<  Etot   =     -8312.354  EKtot   =      1871.985  EPtot      =    -10184.339
<  BOND   =        23.747  ANGLE   =        70.925  DIHED      =        73.514
<  1-4 NB =        30.145  1-4 EEL =       531.149  VDWAALS    =      1412.155
<  EELEC  =    -12325.978  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.710E-4
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       40   TIME(PS) =       0.08  TEMP(K) =   300.0  PRESS =     0.
<  Etot   =     -8316.331  EKtot   =      1897.756  EPtot      =    -10214.087
<  BOND   =        27.618  ANGLE   =        63.521  DIHED      =        74.691
<  1-4 NB =        34.553  1-4 EEL =       531.049  VDWAALS    =      1411.040
<  EELEC  =    -12356.562  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.267E-4
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       45   TIME(PS) =       0.09  TEMP(K) =   298.9  PRESS =     0.
<  Etot   =     -8320.692  EKtot   =      1890.608  EPtot      =    -10211.301
<  BOND   =        29.075  ANGLE   =        59.154  DIHED      =        74.590
<  1-4 NB =        35.567  1-4 EEL =       533.226  VDWAALS    =      1407.882
<  EELEC  =    -12350.799  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.156E-3
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       50   TIME(PS) =       0.10  TEMP(K) =   305.2  PRESS =     0.
<  Etot   =     -8323.455  EKtot   =      1930.658  EPtot      =    -10254.114
<  BOND   =        22.640  ANGLE   =        69.817  DIHED      =        71.623
<  1-4 NB =        35.126  1-4 EEL =       535.017  VDWAALS    =      1393.391
<  EELEC  =    -12381.729  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.103E-4
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<       A V E R A G E S   O V E R      50 S T E P S
<  NSTEP =       50   TIME(PS) =       0.10  TEMP(K) =   300.6  PRESS =     0.
<  Etot   =     -8317.366  EKtot   =      1901.322  EPtot      =    -10218.688
<  BOND   =        28.949  ANGLE   =        67.572  DIHED      =        73.819
<  1-4 NB =        31.971  1-4 EEL =       536.040  VDWAALS    =      1376.209
<  EELEC  =    -12333.251  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.169E-3
<  ------------------------------------------------------------------------------
<       R M S  F L U C T U A T I O N S
<  NSTEP =       50   TIME(PS) =       0.10  TEMP(K) =     3.2  PRESS =     0.
<  Etot   =         6.900  EKtot   =        20.558  EPtot      =        20.606
<  BOND   =         4.608  ANGLE   =         4.103  DIHED      =         1.950
<  1-4 NB =         2.404  1-4 EEL =         3.752  VDWAALS    =        43.558
<  EELEC  =        42.131  EHBOND  =         0.  RESTRAINT  =         0.
<  Ewald error estimate:   0.161E-3
<  ------------------------------------------------------------------------------
< --------------------------------------------------------------------------------
<    5.  TIMINGS
< --------------------------------------------------------------------------------
---------------------------------------
possible FAILURE:  check mdout.dif
/home/pharmacy/amber18/test/nfe/abmd_FLOODING
26,276d25
<  getting new box info from bottom of inpcrd
<  NATOM  =    3143 NTYPES =      15 NBONH =    3064 MBONA  =      80
<  NTHETH =     139 MTHETA =     110 NPHIH =     283 MPHIA  =     199
<  NHPARM =       0 NPARM  =       0 NNB   =    4756 NRES   =    1013
<  NBONA  =      80 NTHETA =     110 NPHIA =     199 NUMBND =      31
<  NUMANG =      60 NPTRA  =      33 NATYP =      23 NPHB   =       1
<  IFBOX  =       2 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
<  NCOPY  =       0
<      BOX TYPE: TRUNCATED OCTAHEDRON
< --------------------------------------------------------------------------------
<    2.  CONTROL  DATA  FOR  THE  RUN
< --------------------------------------------------------------------------------
< NGLY
< General flags:
<      imin    =       0, nmropt  =       0
< Nature and format of input:
<      ntx     =       5, irest   =       1, ntrx    =       1
< Nature and format of output:
<      ntxo    =       2, ntpr    =       5, ntrx    =       1, ntwr    =      50
<      iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
<      ioutfm  =       1, ntwprt  =       0, idecomp =       0, rbornstat=      0
< Potential function:
<      ntf     =       2, ntb     =       1, igb     =       0, nsnb    =      25
<      ipol    =       0, gbsa    =       0, iesp    =       0
<      dielc   =   1.0000, cut     =   8.0000, intdiel =   1.0000
< Frozen or restrained atoms:
<      ibelly  =       0, ntr     =       0
< Molecular dynamics:
<      nstlim  =        50, nscm    =      1000, nrespa  =         1
<      t       =   0., dt      =   0.0020, vlimit  =  20.0000
< Langevin dynamics temperature regulation:
<      ig      =   71277
<      temp0   = 300.0000, tempi   =   0., gamma_ln=   1.0000
< SHAKE:
<      ntc     =       2, jfastw  =       0
<      tol     =   0.0000
< Ewald parameters:
<      verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
<      vdwmeth =       1, eedmeth =       1, netfrc  =       1
<      Box X =   34.47   Box Y =   34.47   Box Z =   34.47
<      Alpha =  109.47   Beta  =  109.47   Gamma =  109.47
<      NFFT1 =   36       NFFT2 =   36       NFFT3 =   36
<      Cutoff=    8.00   Tol   =0.10E-4
<      Ewald Coefficient =  0.3486
<      Interpolation order =    4
< --------------------------------------------------------------------------------
<    3.  ATOMIC COORDINATES AND VELOCITIES
< --------------------------------------------------------------------------------
< NGLY
<  begin time read from input coords =     0. ps
<  Number of triangulated 3-point waters found:     1001
<      Sum of charges from parm topology file =  -0.0000000
<      Forcing neutrality...
< --------------------------------------------------------------------------------
<    4.  RESULTS
< --------------------------------------------------------------------------------
<  NFE : () () () () () () () () () ()   A. B. M. D.  () () () () () () () () ()
<  NFE :
<  NFE : mode = FLOODING
<  NFE :
<  NFE : CV #1
<  NFE :   type = 'MULTI_RMSD'
<  NFE : <> group <> #1:
<  NFE : atoms = (1 [N], 5 [CA], 8 [C], 10 [N], 12 [CA],
<  NFE :    29 [C], 31 [N], 33 [CA], 41 [C], 43 [N],
<  NFE :    53 [CA], 55 [C], 57 [N], 59 [CA], 70 [C],
<  NFE :    72 [N], 74 [CA], 84 [C], 86 [N], 88 [CA],
<  NFE :    91 [C], 93 [N], 95 [CA], 105 [C], 107 [N],
<  NFE :    109 [CA], 129 [C], 131 [N], 133 [CA], 136 [C])
<  NFE : reference coordinates :
<  NFE :        1 :   -0.29,    4.03,  -17.15
<  NFE :        5 :    0.47,    4.46,  -16.54
<  NFE :        8 :    1.93,    4.40,  -16.85
<  NFE :       10 :    2.78,    4.75,  -16.00
<  NFE :       12 :    4.24,    4.79,  -16.12
<  NFE :       29 :    4.93,    4.19,  -14.90
<  NFE :       31 :    6.13,    3.68,  -15.06
<  NFE :       33 :    6.94,    3.05,  -14.02
<  NFE :       41 :    8.38,    3.58,  -14.03
<  NFE :       43 :    8.73,    4.54,  -13.17
<  NFE :       53 :   10.07,    5.08,  -13.08
<  NFE :       55 :   11.16,    4.09,  -12.71
<  NFE :       57 :   10.86,    2.98,  -12.09
<  NFE :       59 :   11.82,    1.94,  -11.73
<  NFE :       70 :   12.35,    1.16,  -12.92
<  NFE :       72 :   11.67,    1.15,  -14.03
<  NFE :       74 :   12.09,    0.51,  -15.29
<  NFE :       84 :   12.13,    1.46,  -16.47
<  NFE :       86 :   11.48,    2.61,  -16.39
<  NFE :       88 :   11.36,    3.58,  -17.46
<  NFE :       91 :   10.38,    3.19,  -18.54
<  NFE :       93 :    9.30,    2.52,  -18.22
<  NFE :       95 :    8.35,    1.93,  -19.17
<  NFE :      105 :    6.91,    2.35,  -18.92
<  NFE :      107 :    6.06,    2.25,  -19.92
<  NFE :      109 :    4.66,    2.61,  -19.91
<  NFE :      129 :    3.76,    1.41,  -19.92
<  NFE :      131 :    2.69,    1.45,  -19.46
<  NFE :      133 :    1.69,    0.44,  -19.40
<  NFE :      136 :    0.61,    0.77,  -18.87
<  NFE :
<  NFE : monitor_file = monitor.txt
<  NFE : monitor_freq = 1 (0.002 ps)
<  NFE : umbrella_file = umbrella.nc (not found)
<  NFE :
<  NFE : umbrella discretization (new) :
<  NFE : CV #1 not periodic, 41 points, min/max = 0./10.00000
<  NFE :
<  NFE : flooding timescale = 1.00 ps
<  NFE :
<  NFE : well-tempered ABMD:
<  NFE : pseudo-temperature = 10000.00000
<  NFE : wt_umbrella_file = wt_umbrella.nc
<  NFE :
<  NFE : () () () () () () () () () () () () () () () () () () () () () () () ()
<  ---------------------------------------------------
<  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
<  using   5000. points per unit in tabled values
<  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
<  ---------------------------------------------------
<  NSTEP =        5   TIME(PS) =       0.01  TEMP(K) =   302.6  PRESS =     0.
<  Etot   =     -8321.475  EKtot   =      1914.182  EPtot      =    -10235.657
<  BOND   =        19.073  ANGLE   =        63.592  DIHED      =        72.696
<  1-4 NB =        31.932  1-4 EEL =       541.000  VDWAALS    =      1297.273
<  EELEC  =    -12261.233  EHBOND  =         0.  RESTRAINT  =         0.008
<  EAMBER (non-restraint)  =    -10235.665
<  Ewald error estimate:   0.563E-3
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.00
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       10   TIME(PS) =       0.02  TEMP(K) =   303.1  PRESS =     0.
<  Etot   =     -8329.312  EKtot   =      1917.163  EPtot      =    -10246.476
<  BOND   =        25.274  ANGLE   =        68.106  DIHED      =        73.104
<  1-4 NB =        34.017  1-4 EEL =       541.643  VDWAALS    =      1326.260
<  EELEC  =    -12314.902  EHBOND  =         0.  RESTRAINT  =         0.017
<  EAMBER (non-restraint)  =    -10246.494
<  Ewald error estimate:   0.291E-3
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.01
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       15   TIME(PS) =       0.03  TEMP(K) =   297.2  PRESS =     0.
<  Etot   =     -8320.048  EKtot   =      1879.655  EPtot      =    -10199.703
<  BOND   =        25.731  ANGLE   =        67.704  DIHED      =        76.286
<  1-4 NB =        31.494  1-4 EEL =       535.045  VDWAALS    =      1359.517
<  EELEC  =    -12295.510  EHBOND  =         0.  RESTRAINT  =         0.027
<  EAMBER (non-restraint)  =    -10199.731
<  Ewald error estimate:   0.142E-3
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.02
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       20   TIME(PS) =       0.04  TEMP(K) =   299.1  PRESS =     0.
<  Etot   =     -8311.920  EKtot   =      1892.033  EPtot      =    -10203.953
<  BOND   =        32.830  ANGLE   =        68.244  DIHED      =        72.898
<  1-4 NB =        28.390  1-4 EEL =       536.411  VDWAALS    =      1387.068
<  EELEC  =    -12329.834  EHBOND  =         0.  RESTRAINT  =         0.037
<  EAMBER (non-restraint)  =    -10203.991
<  Ewald error estimate:   0.263E-4
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.03
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       25   TIME(PS) =       0.05  TEMP(K) =   301.8  PRESS =     0.
<  Etot   =     -8313.538  EKtot   =      1908.683  EPtot      =    -10222.222
<  BOND   =        35.446  ANGLE   =        70.843  DIHED      =        73.476
<  1-4 NB =        28.888  1-4 EEL =       538.883  VDWAALS    =      1406.839
<  EELEC  =    -12376.647  EHBOND  =         0.  RESTRAINT  =         0.047
<  EAMBER (non-restraint)  =    -10222.269
<  Ewald error estimate:   0.306E-4
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.04
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       30   TIME(PS) =       0.06  TEMP(K) =   307.8  PRESS =     0.
<  Etot   =     -8308.080  EKtot   =      1947.162  EPtot      =    -10255.242
<  BOND   =        32.860  ANGLE   =        64.449  DIHED      =        74.428
<  1-4 NB =        30.203  1-4 EEL =       534.519  VDWAALS    =      1408.103
<  EELEC  =    -12399.865  EHBOND  =         0.  RESTRAINT  =         0.057
<  EAMBER (non-restraint)  =    -10255.299
<  Ewald error estimate:   0.744E-4
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.05
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       35   TIME(PS) =       0.07  TEMP(K) =   296.0  PRESS =     0.
<  Etot   =     -8312.286  EKtot   =      1871.985  EPtot      =    -10184.272
<  BOND   =        23.747  ANGLE   =        70.925  DIHED      =        73.514
<  1-4 NB =        30.145  1-4 EEL =       531.149  VDWAALS    =      1412.156
<  EELEC  =    -12325.977  EHBOND  =         0.  RESTRAINT  =         0.067
<  EAMBER (non-restraint)  =    -10184.339
<  Ewald error estimate:   0.710E-4
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.06
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       40   TIME(PS) =       0.08  TEMP(K) =   300.0  PRESS =     0.
<  Etot   =     -8316.253  EKtot   =      1897.756  EPtot      =    -10214.010
<  BOND   =        27.618  ANGLE   =        63.522  DIHED      =        74.691
<  1-4 NB =        34.552  1-4 EEL =       531.048  VDWAALS    =      1411.040
<  EELEC  =    -12356.562  EHBOND  =         0.  RESTRAINT  =         0.077
<  EAMBER (non-restraint)  =    -10214.087
<  Ewald error estimate:   0.267E-4
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.07
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       45   TIME(PS) =       0.09  TEMP(K) =   298.9  PRESS =     0.
<  Etot   =     -8320.605  EKtot   =      1890.608  EPtot      =    -10211.213
<  BOND   =        29.076  ANGLE   =        59.155  DIHED      =        74.590
<  1-4 NB =        35.567  1-4 EEL =       533.225  VDWAALS    =      1407.882
<  EELEC  =    -12350.798  EHBOND  =         0.  RESTRAINT  =         0.087
<  EAMBER (non-restraint)  =    -10211.301
<  Ewald error estimate:   0.156E-3
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.08
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       50   TIME(PS) =       0.10  TEMP(K) =   305.2  PRESS =     0.
<  Etot   =     -8323.357  EKtot   =      1930.659  EPtot      =    -10254.017
<  BOND   =        22.640  ANGLE   =        69.817  DIHED      =        71.623
<  1-4 NB =        35.126  1-4 EEL =       535.015  VDWAALS    =      1393.391
<  EELEC  =    -12381.728  EHBOND  =         0.  RESTRAINT  =         0.097
<  EAMBER (non-restraint)  =    -10254.114
<  Ewald error estimate:   0.103E-4
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.09
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<       A V E R A G E S   O V E R      50 S T E P S
<  NSTEP =       50   TIME(PS) =       0.10  TEMP(K) =   300.6  PRESS =     0.
<  Etot   =     -8317.317  EKtot   =      1901.322  EPtot      =    -10218.640
<  BOND   =        28.949  ANGLE   =        67.572  DIHED      =        73.819
<  1-4 NB =        31.971  1-4 EEL =       536.040  VDWAALS    =      1376.209
<  EELEC  =    -12333.251  EHBOND  =         0.  RESTRAINT  =         0.048
<  EAMBER (non-restraint)  =    -10218.688
<  Ewald error estimate:   0.169E-3
<  ------------------------------------------------------------------------------
<       R M S  F L U C T U A T I O N S
<  NSTEP =       50   TIME(PS) =       0.10  TEMP(K) =     3.2  PRESS =     0.
<  Etot   =         6.913  EKtot   =        20.558  EPtot      =        20.610
<  BOND   =         4.608  ANGLE   =         4.103  DIHED      =         1.950
<  1-4 NB =         2.404  1-4 EEL =         3.752  VDWAALS    =        43.558
<  EELEC  =        42.130  EHBOND  =         0.  RESTRAINT  =         0.028
<  EAMBER (non-restraint)  =        20.582
<  Ewald error estimate:   0.161E-3
<  ------------------------------------------------------------------------------
< --------------------------------------------------------------------------------
<    5.  TIMINGS
< --------------------------------------------------------------------------------
---------------------------------------
possible FAILURE:  check umbrella.ncdump.dif
/home/pharmacy/amber18/test/nfe/abmd_FLOODING
1,25d0
< netcdf ncdump {
< dimensions:
< 	row-major = 41 ;
< variables:
< 	double coeffs(row-major) ;
< 		coeffs:C_format = "%14.10f" ;
< // global attributes:
< 		:nextents = 1 ;
< 		:extents = 41 ;
< 		:periodicity = 0 ;
< 		:origin = 0. ;
< 		:spacing = 0.25 ;
< data:
<  coeffs =   0.,   0.,   0.,   0.,
<       0.,   0.,   0.,   0.,
<       0.,   0.,   0.,   0.,
<       0.,   0.,   0.,   0.,
<       0.,   0.,   0.,   0.,
<       0.,   0.,   0.,   0.0000297317,
<       0.0595638029,   0.1163618241,   0.0716093406,   0.0007783546,
<       0.,   0.,   0.,   0.,
<       0.,   0.,   0.,   0.,
<       0.,   0.,   0.,   0.,
<       0. ;
< }
---------------------------------------
possible FAILURE:  check wt_umbrella.ncdump.dif
/home/pharmacy/amber18/test/nfe/abmd_FLOODING
1,25d0
< netcdf ncdump {
< dimensions:
< 	row-major = 41 ;
< variables:
< 	double coeffs(row-major) ;
< 		coeffs:C_format = "%14.10f" ;
< // global attributes:
< 		:nextents = 1 ;
< 		:extents = 41 ;
< 		:periodicity = 0 ;
< 		:origin = 0. ;
< 		:spacing = 0.25 ;
< data:
<  coeffs =   0.,   0.,   0.,   0.,
<       0.,   0.,   0.,   0.,
<       0.,   0.,   0.,   0.,
<       0.,   0.,   0.,   0.,
<       0.,   0.,   0.,   0.,
<       0.,   0.,   0.,   0.0000306236,
<       0.0613507170,   0.1198526788,   0.0737576208,   0.0008017052,
<       0.,   0.,   0.,   0.,
<       0.,   0.,   0.,   0.,
<       0.,   0.,   0.,   0.,
<       0. ;
< }
---------------------------------------
possible FAILURE:  check mdout.dif
/home/pharmacy/amber18/test/nfe/abmd_UMBRELLA
1,267d0
<           -------------------------------------------------------
<           -------------------------------------------------------
< File Assignments:
<  Here is the input file:
<  &cntrl
<   igb = 0, ntx = 5, irest = 1,
<   ntb = 1, ntp = 0, temp0 = 300.,
<   ntt = 3, gamma_ln = 1.,
<   ntf = 2, ntc = 2, tol = 0.0000,
<   cut = 8., dt = 0.00, ig = 71277,
<   ntpr = 5, ntwx = 0, nstlim = 50, infe = 1,
<  /
<  &abmd
<    mode = 'UMBRELLA'
<    umbrella_file = 'umbrella.nc'
<    monitor_file = 'monitor.txt'
<    monitor_freq = 1
<    cv_file = 'cv.in'
<  /
< --------------------------------------------------------------------------------
<    1.  RESOURCE   USE:
< --------------------------------------------------------------------------------
<  getting new box info from bottom of inpcrd
<  NATOM  =    3143 NTYPES =      15 NBONH =    3064 MBONA  =      80
<  NTHETH =     139 MTHETA =     110 NPHIH =     283 MPHIA  =     199
<  NHPARM =       0 NPARM  =       0 NNB   =    4756 NRES   =    1013
<  NBONA  =      80 NTHETA =     110 NPHIA =     199 NUMBND =      31
<  NUMANG =      60 NPTRA  =      33 NATYP =      23 NPHB   =       1
<  IFBOX  =       2 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
<  NCOPY  =       0
<      BOX TYPE: TRUNCATED OCTAHEDRON
< --------------------------------------------------------------------------------
<    2.  CONTROL  DATA  FOR  THE  RUN
< --------------------------------------------------------------------------------
< NGLY
< General flags:
<      imin    =       0, nmropt  =       0
< Nature and format of input:
<      ntx     =       5, irest   =       1, ntrx    =       1
< Nature and format of output:
<      ntxo    =       2, ntpr    =       5, ntrx    =       1, ntwr    =      50
<      iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
<      ioutfm  =       1, ntwprt  =       0, idecomp =       0, rbornstat=      0
< Potential function:
<      ntf     =       2, ntb     =       1, igb     =       0, nsnb    =      25
<      ipol    =       0, gbsa    =       0, iesp    =       0
<      dielc   =   1.0000, cut     =   8.0000, intdiel =   1.0000
< Frozen or restrained atoms:
<      ibelly  =       0, ntr     =       0
< Molecular dynamics:
<      nstlim  =        50, nscm    =      1000, nrespa  =         1
<      t       =   0., dt      =   0.0020, vlimit  =  20.0000
< Langevin dynamics temperature regulation:
<      ig      =   71277
<      temp0   = 300.0000, tempi   =   0., gamma_ln=   1.0000
< SHAKE:
<      ntc     =       2, jfastw  =       0
<      tol     =   0.0000
< Ewald parameters:
<      verbose =       0, ew_type =       0, nbflag  =       1, use_pme =       1
<      vdwmeth =       1, eedmeth =       1, netfrc  =       1
<      Box X =   34.47   Box Y =   34.47   Box Z =   34.47
<      Alpha =  109.47   Beta  =  109.47   Gamma =  109.47
<      NFFT1 =   36       NFFT2 =   36       NFFT3 =   36
<      Cutoff=    8.00   Tol   =0.10E-4
<      Ewald Coefficient =  0.3486
<      Interpolation order =    4
< --------------------------------------------------------------------------------
<    3.  ATOMIC COORDINATES AND VELOCITIES
< --------------------------------------------------------------------------------
< NGLY
<  begin time read from input coords =     0. ps
<  Number of triangulated 3-point waters found:     1001
<      Sum of charges from parm topology file =  -0.0000000
<      Forcing neutrality...
< --------------------------------------------------------------------------------
<    4.  RESULTS
< --------------------------------------------------------------------------------
<  NFE : () () () () () () () () () ()   A. B. M. D.  () () () () () () () () ()
<  NFE :
<  NFE : mode = UMBRELLA
<  NFE :
<  NFE : CV #1
<  NFE :   type = 'MULTI_RMSD'
<  NFE : <> group <> #1:
<  NFE : atoms = (1 [N], 5 [CA], 8 [C], 10 [N], 12 [CA],
<  NFE :    29 [C], 31 [N], 33 [CA], 41 [C], 43 [N],
<  NFE :    53 [CA], 55 [C], 57 [N], 59 [CA], 70 [C],
<  NFE :    72 [N], 74 [CA], 84 [C], 86 [N], 88 [CA],
<  NFE :    91 [C], 93 [N], 95 [CA], 105 [C], 107 [N],
<  NFE :    109 [CA], 129 [C], 131 [N], 133 [CA], 136 [C])
<  NFE : reference coordinates :
<  NFE :        1 :   -0.29,    4.03,  -17.15
<  NFE :        5 :    0.47,    4.46,  -16.54
<  NFE :        8 :    1.93,    4.40,  -16.85
<  NFE :       10 :    2.78,    4.75,  -16.00
<  NFE :       12 :    4.24,    4.79,  -16.12
<  NFE :       29 :    4.93,    4.19,  -14.90
<  NFE :       31 :    6.13,    3.68,  -15.06
<  NFE :       33 :    6.94,    3.05,  -14.02
<  NFE :       41 :    8.38,    3.58,  -14.03
<  NFE :       43 :    8.73,    4.54,  -13.17
<  NFE :       53 :   10.07,    5.08,  -13.08
<  NFE :       55 :   11.16,    4.09,  -12.71
<  NFE :       57 :   10.86,    2.98,  -12.09
<  NFE :       59 :   11.82,    1.94,  -11.73
<  NFE :       70 :   12.35,    1.16,  -12.92
<  NFE :       72 :   11.67,    1.15,  -14.03
<  NFE :       74 :   12.09,    0.51,  -15.29
<  NFE :       84 :   12.13,    1.46,  -16.47
<  NFE :       86 :   11.48,    2.61,  -16.39
<  NFE :       88 :   11.36,    3.58,  -17.46
<  NFE :       91 :   10.38,    3.19,  -18.54
<  NFE :       93 :    9.30,    2.52,  -18.22
<  NFE :       95 :    8.35,    1.93,  -19.17
<  NFE :      105 :    6.91,    2.35,  -18.92
<  NFE :      107 :    6.06,    2.25,  -19.92
<  NFE :      109 :    4.66,    2.61,  -19.91
<  NFE :      129 :    3.76,    1.41,  -19.92
<  NFE :      131 :    2.69,    1.45,  -19.46
<  NFE :      133 :    1.69,    0.44,  -19.40
<  NFE :      136 :    0.61,    0.77,  -18.87
<  NFE :
<  NFE : monitor_file = monitor.txt
<  NFE : monitor_freq = 1 (0.002 ps)
<  NFE : umbrella_file = umbrella.nc (loaded)
<  NFE :
<  NFE : umbrella discretization (unchanged) :
<  NFE : CV #1 not periodic, 41 points, min/max = 0./10.00000
<  NFE :
<  NFE : () () () () () () () () () () () () () () () () () () () () () () () ()
<  ---------------------------------------------------
<  APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
<  using   5000. points per unit in tabled values
<  TESTING RELATIVE ERROR over r ranging from 0. to cutoff
<  ---------------------------------------------------
<  NSTEP =        5   TIME(PS) =       0.01  TEMP(K) =   302.6  PRESS =     0.
<  Etot   =     -8321.384  EKtot   =      1914.181  EPtot      =    -10235.566
<  BOND   =        19.073  ANGLE   =        63.592  DIHED      =        72.696
<  1-4 NB =        31.932  1-4 EEL =       541.000  VDWAALS    =      1297.273
<  EELEC  =    -12261.233  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10235.665
<  Ewald error estimate:   0.563E-3
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.10
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       10   TIME(PS) =       0.02  TEMP(K) =   303.1  PRESS =     0.
<  Etot   =     -8329.231  EKtot   =      1917.162  EPtot      =    -10246.394
<  BOND   =        25.274  ANGLE   =        68.106  DIHED      =        73.104
<  1-4 NB =        34.018  1-4 EEL =       541.644  VDWAALS    =      1326.260
<  EELEC  =    -12314.902  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10246.494
<  Ewald error estimate:   0.291E-3
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.10
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       15   TIME(PS) =       0.03  TEMP(K) =   297.2  PRESS =     0.
<  Etot   =     -8319.977  EKtot   =      1879.654  EPtot      =    -10199.632
<  BOND   =        25.730  ANGLE   =        67.703  DIHED      =        76.286
<  1-4 NB =        31.494  1-4 EEL =       535.046  VDWAALS    =      1359.517
<  EELEC  =    -12295.511  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10199.731
<  Ewald error estimate:   0.142E-3
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.10
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       20   TIME(PS) =       0.04  TEMP(K) =   299.1  PRESS =     0.
<  Etot   =     -8311.859  EKtot   =      1892.032  EPtot      =    -10203.891
<  BOND   =        32.830  ANGLE   =        68.244  DIHED      =        72.898
<  1-4 NB =        28.390  1-4 EEL =       536.412  VDWAALS    =      1387.067
<  EELEC  =    -12329.835  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10203.991
<  Ewald error estimate:   0.263E-4
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.10
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       25   TIME(PS) =       0.05  TEMP(K) =   301.8  PRESS =     0.
<  Etot   =     -8313.487  EKtot   =      1908.682  EPtot      =    -10222.170
<  BOND   =        35.445  ANGLE   =        70.843  DIHED      =        73.476
<  1-4 NB =        28.888  1-4 EEL =       538.884  VDWAALS    =      1406.839
<  EELEC  =    -12376.648  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10222.270
<  Ewald error estimate:   0.306E-4
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.10
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       30   TIME(PS) =       0.06  TEMP(K) =   307.8  PRESS =     0.
<  Etot   =     -8308.039  EKtot   =      1947.161  EPtot      =    -10255.200
<  BOND   =        32.860  ANGLE   =        64.449  DIHED      =        74.428
<  1-4 NB =        30.204  1-4 EEL =       534.520  VDWAALS    =      1408.103
<  EELEC  =    -12399.866  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10255.300
<  Ewald error estimate:   0.744E-4
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.10
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       35   TIME(PS) =       0.07  TEMP(K) =   296.0  PRESS =     0.
<  Etot   =     -8312.254  EKtot   =      1871.985  EPtot      =    -10184.240
<  BOND   =        23.747  ANGLE   =        70.924  DIHED      =        73.514
<  1-4 NB =        30.145  1-4 EEL =       531.150  VDWAALS    =      1412.156
<  EELEC  =    -12325.978  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10184.339
<  Ewald error estimate:   0.716E-4
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.10
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       40   TIME(PS) =       0.08  TEMP(K) =   300.0  PRESS =     0.
<  Etot   =     -8316.232  EKtot   =      1897.755  EPtot      =    -10213.988
<  BOND   =        27.618  ANGLE   =        63.521  DIHED      =        74.691
<  1-4 NB =        34.553  1-4 EEL =       531.049  VDWAALS    =      1411.041
<  EELEC  =    -12356.563  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10214.088
<  Ewald error estimate:   0.267E-4
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.10
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       45   TIME(PS) =       0.09  TEMP(K) =   298.9  PRESS =     0.
<  Etot   =     -8320.594  EKtot   =      1890.608  EPtot      =    -10211.202
<  BOND   =        29.075  ANGLE   =        59.154  DIHED      =        74.590
<  1-4 NB =        35.567  1-4 EEL =       533.225  VDWAALS    =      1407.883
<  EELEC  =    -12350.799  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10211.301
<  Ewald error estimate:   0.156E-3
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.10
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<  NSTEP =       50   TIME(PS) =       0.10  TEMP(K) =   305.2  PRESS =     0.
<  Etot   =     -8323.356  EKtot   =      1930.658  EPtot      =    -10254.015
<  BOND   =        22.640  ANGLE   =        69.817  DIHED      =        71.623
<  1-4 NB =        35.126  1-4 EEL =       535.016  VDWAALS    =      1393.391
<  EELEC  =    -12381.729  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10254.114
<  Ewald error estimate:   0.103E-4
<  ------------------------------------------------------------------------------
<  NFE restraints:    SMD  :    0.    PMD  :     0.    ABMD :     0.10
<                     BBMD :    0.    STSM :     0.
< ===============================================================================
<       A V E R A G E S   O V E R      50 S T E P S
<  NSTEP =       50   TIME(PS) =       0.10  TEMP(K) =   300.6  PRESS =     0.
<  Etot   =     -8317.267  EKtot   =      1901.321  EPtot      =    -10218.589
<  BOND   =        28.948  ANGLE   =        67.572  DIHED      =        73.819
<  1-4 NB =        31.971  1-4 EEL =       536.040  VDWAALS    =      1376.209
<  EELEC  =    -12333.252  EHBOND  =         0.  RESTRAINT  =         0.099
<  EAMBER (non-restraint)  =    -10218.689
<  Ewald error estimate:   0.169E-3
<  ------------------------------------------------------------------------------
<       R M S  F L U C T U A T I O N S
<  NSTEP =       50   TIME(PS) =       0.10  TEMP(K) =     3.2  PRESS =     0.
<  Etot   =         6.900  EKtot   =        20.558  EPtot      =        20.606
<  BOND   =         4.608  ANGLE   =         4.103  DIHED      =         1.950
<  1-4 NB =         2.404  1-4 EEL =         3.752  VDWAALS    =        43.558
<  EELEC  =        42.131  EHBOND  =         0.  RESTRAINT  =         0.000
<  EAMBER (non-restraint)  =        20.606
<  Ewald error estimate:   0.161E-3
<  ------------------------------------------------------------------------------
< --------------------------------------------------------------------------------
<    5.  TIMINGS
< --------------------------------------------------------------------------------
---------------------------------------
possible FAILURE:  check spcfw_pimd.out.dif
/home/pharmacy/amber18/test/PIMD/part_pimd_spcfw
183a184
>  04/02/2019
---------------------------------------
possible FAILURE:  check mdout.sander.OIN.MPI.dif
/home/pharmacy/amber18/test/sander_OIN_MPI
---------------------------------------
possible FAILURE:  check mdout.1NLN_dsyev.dif
/home/pharmacy/amber18/test/qmmm2/1NLN_test_diagonalizers
260a261
>  3120 times
---------------------------------------
possible FAILURE:  check mdout.1NLN_auto.dif
/home/pharmacy/amber18/test/qmmm2/1NLN_test_diagonalizers
260a261
> 2/2019
---------------------------------------
possible FAILURE:  check mdout.1NLN_MD_ntb1_lnk_dis_neg.dif
/home/pharmacy/amber18/test/qmmm2/1NLN_periodic_lnk_atoms
252a253
>  3200 times
---------------------------------------
possible FAILURE:  check mg_periodic_vsolv_wat.out.dif
/home/pharmacy/amber18/test/qmmm2/variable_solvent
---------------------------------------
possible FAILURE:  check mdout.1NLN_MD_ntb1_vsolv.dif
/home/pharmacy/amber18/test/qmmm2/variable_solvent
347a348
> ------
---------------------------------------
possible FAILURE:  check crambin_md_pm3mmx2.out.dif
/home/pharmacy/amber18/test/qmmm2/PM3-MMX2
274a275
>     9975.3
---------------------------------------
possible FAILURE:  check mdout.MechEm_PDDGPM3.dif
/home/pharmacy/amber18/test/qmmm2/MechEm_nma-spcfwbox
194a195
> called    2724 times
---------------------------------------
possible FAILURE:  check crambin_md.out.dif
/home/pharmacy/amber18/test/qmmm_DFTB/crambin_2_DFTB
300a301
>  04/02/2019
---------------------------------------
possible FAILURE:  check mdout.aladip_ewald_ntb1_link_atoms.dif
/home/pharmacy/amber18/test/qmmm_DFTB/aladip_tip3p_ewaldpme
562a563
> times
---------------------------------------
