AMBER Archive (2005)

Subject: AMBER: AMBER Test

From: Anthony Cruz (acb15885_at_uprm.edu)
Date: Tue Apr 26 2005 - 05:36:27 CDT


HI:
Yesterday we compile Amber in a linux machine with the fortran compiler and
math kernel of intel and we have some failure in the test:

cd nonper; ./Run.cap
diffing mdout.cap.save with mdout.cap
possible FAILURE: check mdout.cap.dif

acruz_at_tccg5:~/amber/amber8/test/nonper> more mdout.cap.dif
76c76
< Etot = -3409.9453 EKtot = 2056.0343 EPtot =
-5465.9796

---
>  Etot   =     -3404.4787  EKtot   =      2056.0343  EPtot      =     
-5460.5130
79c79,80
<  EELEC  =    -10563.1142  EHBOND  =         0.0000  RESTRAINT  =         
0.0000
---
>  EELEC  =    -10563.1142  EHBOND  =         0.0000  RESTRAINT  =         
5.4666
>  EAMBER (non-restraint)  =     -5465.9796
82c83
<  Etot   =     -3123.6124  EKtot   =      2059.0258  EPtot      =     
-5182.6382
---
>  Etot   =     -3118.1049  EKtot   =      2059.0258  EPtot      =     
-5177.1307
85c86,87
<  EELEC  =    -10278.2360  EHBOND  =         0.0000  RESTRAINT  =         
0.0000
---
>  EELEC  =    -10278.2360  EHBOND  =         0.0000  RESTRAINT  =         
5.5075
>  EAMBER (non-restraint)  =     -5182.6382
88c90
<  Etot   =     -2528.5047  EKtot   =      2062.6979  EPtot      =     
-4591.2026
---
>  Etot   =     -2522.9589  EKtot   =      2062.6979  EPtot      =     
-4585.6568
91c93,94
<  EELEC  =     -9683.9435  EHBOND  =         0.0000  RESTRAINT  =         
0.0000
---
>  EELEC  =     -9683.9435  EHBOND  =         0.0000  RESTRAINT  =         
5.5458
>  EAMBER (non-restraint)  =     -4591.2026
94c97
<  Etot   =     -2632.0275  EKtot   =      2065.0507  EPtot      =     
-4697.0781
---
>  Etot   =     -2626.4425  EKtot   =      2065.0507  EPtot      =     
-4691.4932
97c100,101
<  EELEC  =     -9790.3406  EHBOND  =         0.0000  RESTRAINT  =         
0.0000
---
>  EELEC  =     -9790.3406  EHBOND  =         0.0000  RESTRAINT  =         
5.5849
>  EAMBER (non-restraint)  =     -4697.0781
100c104
<  Etot   =     -2212.6180  EKtot   =      2067.1602  EPtot      =     
-4279.7782
---
>  Etot   =     -2206.9886  EKtot   =      2067.1602  EPtot      =     
-4274.1488
103c107,108
<  EELEC  =     -9375.8541  EHBOND  =         0.0000  RESTRAINT  =         
0.0000
---
>  EELEC  =     -9375.8541  EHBOND  =         0.0000  RESTRAINT  =         
5.6294
>  EAMBER (non-restraint)  =     -4279.7782
106c111
<  Etot   =     -2169.0050  EKtot   =      2071.9568  EPtot      =     
-4240.9618
---
>  Etot   =     -2163.3249  EKtot   =      2071.9568  EPtot      =     
-4235.2817
109c114,115
<  EELEC  =     -9337.1289  EHBOND  =         0.0000  RESTRAINT  =         
0.0000
---
>  EELEC  =     -9337.1289  EHBOND  =         0.0000  RESTRAINT  =         
5.6801
>  EAMBER (non-restraint)  =     -4240.9618
112c118
<  Etot   =     -2262.0104  EKtot   =      2078.8740  EPtot      =     
-4340.8844
---
>  Etot   =     -2256.2752  EKtot   =      2078.8740  EPtot      =     
-4335.1492
115c121,122
<  EELEC  =     -9432.5989  EHBOND  =         0.0000  RESTRAINT  =         
0.0000
---
>  EELEC  =     -9432.5989  EHBOND  =         0.0000  RESTRAINT  =         
5.7352
>  EAMBER (non-restraint)  =     -4340.8844
118c125
<  Etot   =     -2203.8057  EKtot   =      2080.8099  EPtot      =     
-4284.6156
---
>  Etot   =     -2198.0108  EKtot   =      2080.8099  EPtot      =     
-4278.8206
121c128,129
<  EELEC  =     -9372.4246  EHBOND  =         0.0000  RESTRAINT  =         
0.0000
---
>  EELEC  =     -9372.4246  EHBOND  =         0.0000  RESTRAINT  =         
5.7949
>  EAMBER (non-restraint)  =     -4284.6156
124c132
<  Etot   =     -2395.9516  EKtot   =      2071.9637  EPtot      =     
-4467.9154
---
>  Etot   =     -2390.0945  EKtot   =      2071.9637  EPtot      =     
-4462.0582
127c135,136
<  EELEC  =     -9558.7661  EHBOND  =         0.0000  RESTRAINT  =         
0.0000
---
>  EELEC  =     -9558.7661  EHBOND  =         0.0000  RESTRAINT  =         
5.8572
>  EAMBER (non-restraint)  =     -4467.9154
133c142
<  Etot   =     -2540.8014  EKtot   =      2054.1400  EPtot      =     
-4594.9413
---
>  Etot   =     -2534.8800  EKtot   =      2054.1400  EPtot      =     
-4589.0200
136c145,146
<  EELEC  =     -9694.9860  EHBOND  =         0.0000  RESTRAINT  =         
0.0000
---
>  EELEC  =     -9694.9860  EHBOND  =         0.0000  RESTRAINT  =         
5.9213
>  EAMBER (non-restraint)  =     -4594.9413
140c150
<  Etot   =     -2547.8282  EKtot   =      2066.7713  EPtot      =     
-4614.5995
---
>  Etot   =     -2542.1559  EKtot   =      2066.7713  EPtot      =     
-4608.9272
143c153,154
<  EELEC  =     -9708.7393  EHBOND  =         0.0000  RESTRAINT  =         
0.0000
---
>  EELEC  =     -9708.7393  EHBOND  =         0.0000  RESTRAINT  =         
5.6723
>  EAMBER (non-restraint)  =     -4614.5995
147c158
<  Etot   =       395.1289  EKtot   =         8.6714  EPtot      =       
388.8816
---
>  Etot   =       395.2189  EKtot   =         8.6714  EPtot      =       
388.9719
150c161,162
<  EELEC  =       390.1930  EHBOND  =         0.0000  RESTRAINT  =         
0.0000
---
>  EELEC  =       390.1930  EHBOND  =         0.0000  RESTRAINT  =         
0.1450
>  EAMBER (non-restraint)  =       388.8269

cd pb_pgb; ./Run.pbpgb diffing mdout.pbpgb.save with mdout.pbpgb possible FAILURE: check mdout.pbpgb.dif

acruz_at_tccg5:~/amber/amber8/test/pb_pgb> more mdout.pbpgb.dif 66c66 < Etot = -14371.5201 EKtot = 3870.9870 EPtot = -18242.5071 --- > Etot = -14329.6226 EKtot = 3870.9870 EPtot = -18200.6096 69c69,70 < EELEC = -24281.4685 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24281.4685 EGB = 0.0000 RESTRAINT = 41.8975 > EAMBER (non-restraint) = -18242.5071 72c73 < Etot = -14371.3557 EKtot = 3855.1841 EPtot = -18226.5398 --- > Etot = -14329.7248 EKtot = 3855.1841 EPtot = -18184.9089 75c76,77 < EELEC = -24277.4299 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24277.4299 EGB = 0.0000 RESTRAINT = 41.6310 > EAMBER (non-restraint) = -18226.5398 78c80 < Etot = -14371.0657 EKtot = 3845.7886 EPtot = -18216.8542 --- > Etot = -14329.6623 EKtot = 3845.7886 EPtot = -18175.4508 81c83,84 < EELEC = -24274.7240 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24274.7240 EGB = 0.0000 RESTRAINT = 41.4034 > EAMBER (non-restraint) = -18216.8542 84c87 < Etot = -14371.2605 EKtot = 3843.8455 EPtot = -18215.1060 --- > Etot = -14330.0477 EKtot = 3843.8455 EPtot = -18173.8933 87c90,91 < EELEC = -24273.3960 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24273.3960 EGB = 0.0000 RESTRAINT = 41.2128 > EAMBER (non-restraint) = -18215.1060 90c94 < Etot = -14371.3474 EKtot = 3848.9511 EPtot = -18220.2985 --- > Etot = -14330.2871 EKtot = 3848.9511 EPtot = -18179.2382 93c97,98 < EELEC = -24272.3671 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24272.3671 EGB = 0.0000 RESTRAINT = 41.0603 > EAMBER (non-restraint) = -18220.2985 96c101 < Etot = -14371.4557 EKtot = 3859.3314 EPtot = -18230.7872 --- > Etot = -14330.5031 EKtot = 3859.3314 EPtot = -18189.8346 99c104,105 < EELEC = -24271.6192 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24271.6192 EGB = 0.0000 RESTRAINT = 40.9526 > EAMBER (non-restraint) = -18230.7872 102c108 < Etot = -14371.5396 EKtot = 3872.1405 EPtot = -18243.6801 --- > Etot = -14330.6588 EKtot = 3872.1405 EPtot = -18202.7993 105c111,112 < EELEC = -24270.6614 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24270.6614 EGB = 0.0000 RESTRAINT = 40.8808 > EAMBER (non-restraint) = -18243.6801 108c115 < Etot = -14371.4401 EKtot = 3884.4149 EPtot = -18255.8550 --- > Etot = -14330.6005 EKtot = 3884.4149 EPtot = -18215.0154 111c118,119 < EELEC = -24269.1041 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24269.1041 EGB = 0.0000 RESTRAINT = 40.8396 > EAMBER (non-restraint) = -18255.8550 114c122 < Etot = -14371.3442 EKtot = 3893.7656 EPtot = -18265.1098 --- > Etot = -14330.5209 EKtot = 3893.7656 EPtot = -18224.2865 117c125,126 < EELEC = -24267.0114 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24267.0114 EGB = 0.0000 RESTRAINT = 40.8233 > EAMBER (non-restraint) = -18265.1098 120c129 < Etot = -14371.0865 EKtot = 3898.7752 EPtot = -18269.8617 --- > Etot = -14330.2612 EKtot = 3898.7752 EPtot = -18229.0364 123c132,133 < EELEC = -24264.0719 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24264.0719 EGB = 0.0000 RESTRAINT = 40.8253 > EAMBER (non-restraint) = -18269.8617 127c137 < Etot = -14371.3416 EKtot = 3867.3184 EPtot = -18238.6599 --- > Etot = -14330.1889 EKtot = 3867.3184 EPtot = -18197.5073 130c140,141 < EELEC = -24272.1854 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = -24272.1854 EGB = 0.0000 RESTRAINT = 41.1527 > EAMBER (non-restraint) = -18238.6599 134c145 < Etot = 0.1555 EKtot = 18.9232 EPtot = 18.9344 --- > Etot = 0.3805 EKtot = 18.9232 EPtot = 19.1072 137c148,149 < EELEC = 4.7577 EGB = 0.0000 RESTRAINT = 0.0000 --- > EELEC = 4.7577 EGB = 0.0000 RESTRAINT = 0.3586 > EAMBER (non-restraint) = 18.7485

Which could be the problem? How critical it is??

Thank you Anthony

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