Hi Soonmin,
These differences are benign, you do not need to worry about them.
All the best
Ross
On 8/5/13 12:06 PM, "Soonmin Jang" <bioaction.gmail.com> wrote:
>Dear amber users,
>I have installed Amber12 with CUDA-5.0 + intel 13.
>I got following possible failures at "make test" stage.
>
>84 file comparisons passed
>5 file comparisons failed
>0 tests experienced errors
>
>The failed results are following
>
>possible FAILURE: check nucleosome_md1_ntt1.out.dif
>/usr/local/amber12/test/cuda/nucleosome
>264c264
>< Etot = 4.9730 EKtot = 96.8898 EPtot =
>100.6863
>> Etot = 4.9735 EKtot = 96.8895 EPtot =
>100.6863
>### Maximum absolute error in matching lines = 5.00e-04 at line 264 field
>3
>### Maximum relative error in matching lines = 1.01e-04 at line 264 field
>3
>---------------------------------------
>possible FAILURE: check jac.out.dif
>/usr/local/amber12/test/cuda/jac
>112c112
>< Etot = 0.2325 EKtot = 47.0785 EPtot =
> 47.0434
>> Etot = 0.2317 EKtot = 47.0782 EPtot =
> 47.0434
>### Maximum absolute error in matching lines = 8.00e-04 at line 112 field
>3
>### Maximum relative error in matching lines = 3.45e-03 at line 112 field
>3
>---------------------------------------
>possible FAILURE: check mdout.dhfr.dif
>/usr/local/amber12/test/cuda/dhfr
>206c206
>< Etot = 0.1627 EKtot = 54.6592 EPtot =
> 54.6896
>> Etot = 0.1629 EKtot = 54.6594 EPtot =
> 54.6896
>### Maximum absolute error in matching lines = 2.00e-04 at line 206 field
>3
>### Maximum relative error in matching lines = 1.23e-03 at line 206 field
>3
>---------------------------------------
>possible FAILURE: check mdout.dhfr.ntr1.dif
>/usr/local/amber12/test/cuda/dhfr
>267c267
>< Etot = 0.2225 EKtot = 63.7689 EPtot =
> 63.8465
>> Etot = 0.2227 EKtot = 63.7686 EPtot =
> 63.8465
>### Maximum absolute error in matching lines = 2.00e-04 at line 267 field
>3
>### Maximum relative error in matching lines = 8.99e-04 at line 267 field
>3
>---------------------------------------
>possible FAILURE: check mdout.ips.amd1.dif
>/usr/local/amber12/test/cuda/amd/gact_ips
>252c252
>< Etot = 0.2868 EKtot = 113.9212 EPtot =
>113.9790
>> Etot = 0.2867 EKtot = 113.9213 EPtot =
>113.9790
>### Maximum absolute error in matching lines = 1.00e-04 at line 252 field
>3
>### Maximum relative error in matching lines = 3.49e-04 at line 252 field
>3
>---------------------------------------
>
>
>Do I have to worry about this results ? Or simply is it within tolerable
>range with machine dependence ?
>
>Thanks.
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Received on Mon Aug 05 2013 - 13:00:03 PDT
