[AMBER] Several FAILED tests for AmberTools19 and Amber18

From: <zmatovic.kg.ac.rs>
Date: Wed, 5 Feb 2020 15:12:02 +0100

Hi Amber people,

I have a new workstation so installed last new amber software. I did tests
after each install. Everything went quite nice without errors or failing but
parallel option gave 8 failing and two errors.

As one of the amber experts said this appear to be like an issue with
Constant pH log and diff files should be inspected by the constant pH's
author.

I am giving just a part of diff file:

 

Best

Zoran

 

 

possible FAILURE: (ignored) check mdout.pH2.dif

/usr/local/amber18/test/cnstph_remd/pHREM

61d60

< icnstph = 1

---------------------------------------

possible FAILURE: (ignored) check mdout.pH2.dif

/usr/local/amber18/test/cnstph_remd/pHREMrst

61d60

< icnstph = 1

---------------------------------------

possible FAILURE: (ignored) check mdout.E0.90.dif

/usr/local/amber18/test/cnste_remd/EREM

67d66

< icnste = 1

---------------------------------------

possible FAILURE: (ignored) check mdout.E0.84.dif

/usr/local/amber18/test/cnste_remd/EREMrst

67d66

< icnste = 1

---------------------------------------

possible FAILURE: check mdout.rep.001.dif

/usr/local/amber18/test/phtremd/implicit

60d59

< icnstph = 1

---------------------------------------

possible FAILURE: check rep-1.mdout.dif

/usr/local/amber18/test/phmd_remd/implicit

105,116c105,116

< NSTEP = 25 TIME(PS) = 0.050 TEMP(K) = 223.69 PRESS =
0.

< Etot = -868.0674 EKtot = 387.8327 EPtot =
-1255.9001

< BOND = 91.1232 ANGLE = 278.0945 DIHED =
739.6551

< 1-4 NB = 142.6960 1-4 EEL = 1241.3730 VDWAALS =
-264.0136

< EELEC = -2583.0423 EGB = -901.7860 RESTRAINT =
0.

< SOLVPH = 7.0000 REPNUM = 1 EXCHANGE# =
1

<
----------------------------------------------------------------------------

--
<  NSTEP =       50   TIME(PS) =       0.100  TEMP(K) =   243.12  PRESS =
0.
<  Etot   =      -880.0261  EKtot   =       421.5249  EPtot      =
-1301.5510
<  BOND   =       101.8971  ANGLE   =       303.1278  DIHED      =
719.0034
<  1-4 NB =       141.1584  1-4 EEL =      1194.5997  VDWAALS    =
-278.6018
<  EELEC  =     -2581.4300  EGB     =      -901.3056  RESTRAINT  =
0.
---
>  NSTEP =       25   TIME(PS) =       0.050  TEMP(K) =   223.68  PRESS =
0.
>  Etot   =      -863.6579  EKtot   =       387.8295  EPtot      =
-1251.4874
>  BOND   =        91.0954  ANGLE   =       278.1481  DIHED      =
739.6575
>  1-4 NB =       142.6970  1-4 EEL =      1235.3960  VDWAALS    =
-264.0141
>  EELEC  =     -2558.9093  EGB     =      -915.5580  RESTRAINT  =
0.
>  SOLVPH =         6.5000  REPNUM  =              1  EXCHANGE#  =
1
>
----------------------------------------------------------------------------
--
>  NSTEP =       50   TIME(PS) =       0.100  TEMP(K) =   243.00  PRESS =
0.
>  Etot   =      -882.4409  EKtot   =       421.3148  EPtot      =
-1303.7558
>  BOND   =       101.8572  ANGLE   =       303.0811  DIHED      =
718.7860
>  1-4 NB =       141.1692  1-4 EEL =      1188.2095  VDWAALS    =
-278.6928
>  EELEC  =     -2546.0623  EGB     =      -932.1036  RESTRAINT  =
0.
119,123c119,123
<  NSTEP =       75   TIME(PS) =       0.150  TEMP(K) =   250.05  PRESS =
0.
<  Etot   =      -881.9114  EKtot   =       433.5441  EPtot      =
-1315.4555
<  BOND   =        95.0557  ANGLE   =       311.3201  DIHED      =
705.9851
<  1-4 NB =       135.4944  1-4 EEL =      1219.2429  VDWAALS    =
-280.5210
<  EELEC  =     -2563.4131  EGB     =      -938.6196  RESTRAINT  =
0.
---
>  NSTEP =       75   TIME(PS) =       0.150  TEMP(K) =   250.41  PRESS =
0.
>  Etot   =      -870.9816  EKtot   =       434.1648  EPtot      =
-1305.1464
>  BOND   =        95.1301  ANGLE   =       311.8067  DIHED      =
705.8970
>  1-4 NB =       135.5245  1-4 EEL =      1198.4280  VDWAALS    =
-280.7203
>  EELEC  =     -2488.5452  EGB     =      -982.6672  RESTRAINT  =
0.
126,130c126,130
<  NSTEP =      100   TIME(PS) =       0.200  TEMP(K) =   256.98  PRESS =
0.
<  Etot   =      -924.6137  EKtot   =       445.5557  EPtot      =
-1370.1694
<  BOND   =        98.3687  ANGLE   =       275.8574  DIHED      =
702.7715
<  1-4 NB =       135.4574  1-4 EEL =      1320.9708  VDWAALS    =
-267.8806
<  EELEC  =     -2698.3720  EGB     =      -937.3426  RESTRAINT  =
0.
---
>  NSTEP =      100   TIME(PS) =       0.200  TEMP(K) =   256.59  PRESS =
0.
>  Etot   =      -918.7034  EKtot   =       444.8885  EPtot      =
-1363.5919
>  BOND   =        98.6498  ANGLE   =       276.7820  DIHED      =
702.4323
>  1-4 NB =       135.1559  1-4 EEL =      1289.1384  VDWAALS    =
-268.3494
>  EELEC  =     -2655.0659  EGB     =      -942.3350  RESTRAINT  =
0.
133,137c133,137
<  NSTEP =      125   TIME(PS) =       0.250  TEMP(K) =   253.06  PRESS =
0.
<  Etot   =      -921.7508  EKtot   =       438.7640  EPtot      =
-1360.5148
<  BOND   =        99.3451  ANGLE   =       290.8535  DIHED      =
700.5044
<  1-4 NB =       132.8962  1-4 EEL =      1301.1452  VDWAALS    =
-260.2709
<  EELEC  =     -2721.8749  EGB     =      -903.1135  RESTRAINT  =
0.
---
>  NSTEP =      125   TIME(PS) =       0.250  TEMP(K) =   253.63  PRESS =
0.
>  Etot   =      -925.1277  EKtot   =       439.7512  EPtot      =
-1364.8790
>  BOND   =        99.2386  ANGLE   =       290.0539  DIHED      =
702.0852
>  1-4 NB =       132.5810  1-4 EEL =      1281.3028  VDWAALS    =
-260.8795
>  EELEC  =     -2693.5319  EGB     =      -915.7291  RESTRAINT  =
0.
140,144c140,144
<  NSTEP =      150   TIME(PS) =       0.300  TEMP(K) =   239.32  PRESS =
0.
<  Etot   =      -941.5476  EKtot   =       414.9338  EPtot      =
-1356.4814
<  BOND   =       106.2129  ANGLE   =       303.6039  DIHED      =
706.7665
<  1-4 NB =       136.9203  1-4 EEL =      1328.1622  VDWAALS    =
-248.6468
<  EELEC  =     -2776.8860  EGB     =      -912.6143  RESTRAINT  =
0.
---
>  NSTEP =      150   TIME(PS) =       0.300  TEMP(K) =   239.11  PRESS =
0.
>  Etot   =      -912.6482  EKtot   =       414.5821  EPtot      =
-1327.2303
>  BOND   =       105.9858  ANGLE   =       304.1555  DIHED      =
707.4881
>  1-4 NB =       136.2052  1-4 EEL =      1281.9979  VDWAALS    =
-247.7173
>  EELEC  =     -2713.1478  EGB     =      -902.1976  RESTRAINT  =
0.
147,158c147,158
<  NSTEP =      175   TIME(PS) =       0.350  TEMP(K) =   244.45  PRESS =
0.
<  Etot   =      -930.6096  EKtot   =       423.8322  EPtot      =
-1354.4419
<  BOND   =       107.4573  ANGLE   =       290.1317  DIHED      =
702.2415
<  1-4 NB =       135.9984  1-4 EEL =      1317.7194  VDWAALS    =
-237.2634
<  EELEC  =     -2747.4544  EGB     =      -923.2723  RESTRAINT  =
0.
<  SOLVPH =         7.0000  REPNUM  =              1  EXCHANGE#  =
7
<
----------------------------------------------------------------------------
--
<  NSTEP =      200   TIME(PS) =       0.400  TEMP(K) =   244.91  PRESS =
0.
<  Etot   =      -935.7371  EKtot   =       424.6340  EPtot      =
-1360.3711
<  BOND   =       105.2688  ANGLE   =       301.9839  DIHED      =
694.0254
<  1-4 NB =       137.5033  1-4 EEL =      1301.8684  VDWAALS    =
-233.1407
<  EELEC  =     -2777.0517  EGB     =      -890.8284  RESTRAINT  =
0.
---
>  NSTEP =      175   TIME(PS) =       0.350  TEMP(K) =   244.17  PRESS =
0.
>  Etot   =      -905.4674  EKtot   =       423.3409  EPtot      =
-1328.8083
>  BOND   =       107.4623  ANGLE   =       289.3510  DIHED      =
702.8506
>  1-4 NB =       135.5256  1-4 EEL =      1275.9369  VDWAALS    =
-236.4697
>  EELEC  =     -2688.8051  EGB     =      -914.6600  RESTRAINT  =
0.
>  SOLVPH =         6.5000  REPNUM  =              1  EXCHANGE#  =
7
>
----------------------------------------------------------------------------
--
>  NSTEP =      200   TIME(PS) =       0.400  TEMP(K) =   245.31  PRESS =
0.
>  Etot   =      -923.3136  EKtot   =       425.3313  EPtot      =
-1348.6449
>  BOND   =       105.5055  ANGLE   =       301.2818  DIHED      =
693.7997
>  1-4 NB =       136.8060  1-4 EEL =      1278.9205  VDWAALS    =
-233.9505
>  EELEC  =     -2745.2672  EGB     =      -885.7408  RESTRAINT  =
0.
161,165c161,165

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Received on Wed Feb 05 2020 - 06:30:03 PST