Hi,
The differences shown below are not significant.
In general, they are caused by the optimization steps spawned by antechamber.
Please send me (not the list) an example of your 'different path entries'.
(I have replaced the ^> used to signify lines from the previous message
with ^; so that the former token is not confused with the diff output.)
; Especially the fluorescein prmtop difference worries me: Why do I have extra
; entries in the file?
; $AMBERHOME/test/antechamber/fluorescein/prmtop.dif
; 7c7
; < 180 1 28 41 59 13 22 7 7
; 0
; > 180 1 28 41 59 13 22 8 7
; 0
; 17c17
; < 2.0 9.1E-3 2.2 -5.7 8.0
; > 2.0 9.2E-3 2.2 -5.7 8.0
; 81c81
; < 2.8 1.0E+1
; > 2.8 1.0E+1 1.1
; 85c85
; < 2.0 2.0
; > 2.0 2.0 2.0
; 89c89
; < 3.1 3.1
; > 3.1 3.1 3.1
; 198c198
; < 93 99 -96 -102 7
; > 93 99 -96 -102 8
I do not see any extra entries.
Scott
On Wed, 26 Oct 2005, Hannes Barsch wrote:
> Hi AMBER community!
>
> After compilation of AMBER 8 I ran the tests coming with the source code.
> Most pass, but a few - especially antechamber tests - fail. I compiled AMBER
> with PGI 5.2 and Intel 9.0, respectively. Both compilers lead to similar
> deviations in the tests.
>
> Especially the fluorescein prmtop difference worries me: Why do I have extra
> entries in the file? (This happens with both compilers.) Why does PGI
> produce malfunctioning sander.LES code? (I have not attached the
> LES.prmtop.dif as it is very long.)
>
> Any hints or comments will be appreciated. Thanks for your help!
>
> Regards,
>
> Hannes
>
>
> ____________________________________________________________________________
> ___________
>
>
> failed tests:
> $AMBERHOME/test/antechamber/ash/ash.prepin.dif minor deviations - seems ok
> $AMBERHOME/test/antechamber/ash/leap.out.dif different path entries - ok
> $AMBERHOME/test/antechamber/ash/prmtop.dif ---> see below
> $AMBERHOME/test/antechamber/fluorescein/prmtop.dif ---> see below
> $AMBERHOME/test/antechamber/guanine/leap.out.dif different path entries -
> ok
> $AMBERHOME/test/antechamber/sustiva/leap.out.dif different path entries -
> ok
> $AMBERHOME/test/antechamber/sustiva/prmtop.dif ---> see below
> $AMBERHOME/test/antechamber/sustiva/sustiva.prepin.di minor deviations -
> seems ok
> $AMBERHOME/test/antechamber/tp/prmtop.dif minor deviations - seems ok
> $AMBERHOME/test/antechamber/tp/prmtop.mol2.dif minor deviations - seems ok
> $AMBERHOME/test/cnstph/mdout.dif minor deviations - seems ok
> $AMBERHOME/test/gb2_trx/mdout.trxox.dif minor deviations - seems ok
> $AMBERHOME/test/LES/LES.prmtop.dif real failure with PGI: differences >
> 500, missing lines
> $AMBERHOME/test/pheTI/out.p1.dif Ewald error 5E-17 instead of 0 - seems
> ok
> $AMBERHOME/test/qmmm/standard/lysine.out.dif minor deviations - seems ok
> $AMBERHOME/test/tgtmd/change_target.ntr/tgtmd.out.dif minor deviations -
> seems ok
> $AMBERHOME/test/tgtmd/PME/tgtmd.out.dif minor deviations - seems ok
> $AMBERHOME/test/tip5p/mdout.dif minor deviations - seems ok
>
> $AMBERHOME/test/antechamber/ash/prmtop.dif
> 17,19c17,19
> < -1.1E+1 -1.0E+1 6.1 9.4E-1 1.8
> < 1.1E+1 -1.1E+1 -1.0E+1 6.1 1.4
> < 1.3 7.4E-1 4.9E-1 -2.8 2.0
> > -1.0E+1 -1.0E+1 6.0 7.7E-1 2.0
> > 1.1E+1 -1.1E+1 -1.0E+1 6.1 1.3
> > 1.3 6.9E-1 5.0E-1 -2.6 1.9
>
> $AMBERHOME/test/antechamber/fluorescein/prmtop.dif
> 7c7
> < 180 1 28 41 59 13 22 7 7
> 0
> > 180 1 28 41 59 13 22 8 7
> 0
> 17c17
> < 2.0 9.1E-3 2.2 -5.7 8.0
> > 2.0 9.2E-3 2.2 -5.7 8.0
> 81c81
> < 2.8 1.0E+1
> > 2.8 1.0E+1 1.1
> 85c85
> < 2.0 2.0
> > 2.0 2.0 2.0
> 89c89
> < 3.1 3.1
> > 3.1 3.1 3.1
> 198c198
> < 93 99 -96 -102 7
> > 93 99 -96 -102 8
>
> $AMBERHOME/test/antechamber/sustiva/prmtop.dif
> 16,21c16,21
> < -3.24 -9.05E-1 3.08 -3.48E-1 -1.36
> < -1.21 2.85 -3.14 2.72 1.98
> < -8.63 6.49 1.53E+1 -1.05E+1 -6.85
> < 5.74 1.12E+1 -4.17 -4.20 -3.91
> < -3.59 2.49E-1 -1.43 1.97 -1.95
> < 1.46 1.50 -2.04 1.44 1.47
> > -3.25 -8.58E-1 3.06 -3.54E-1 -1.37
> > -1.21 2.85 -3.12 2.72 1.94
> > -8.59 6.48 1.52E+1 -1.05E+1 -6.81
> > 5.74 1.11E+1 -4.19 -4.18 -3.93
> > -3.51 2.53E-1 -1.44 1.97 -1.94
> > 1.46 1.51 -2.05 1.45 1.46
>
> $AMBERHOME/test/LES/LES.prmtop.dif
> 6c6
> < 23545 433 168 273 609 27 56 55 9
> 1
> > 23545 433 168 273 609 27 56 40 9
> 1
> 1203,1213c1203,1210
> < 0.500000 0.200000E+1 0.625000 0.250000E+1 0.000000
> < 0.000000 0.388888E-1 0.155555 0.000000 0.777777E-2
> < 0.000000 0.400000 0.500000 0.311111E-1 0.250000
> < 0.100000E+1 0.200000 0.132500 0.530000 0.375000E-1
> < 0.150000 0.125000 0.500000 0.500000E-1 0.200000
> < 0.175000E-1 0.700000E-1 0.250000E-1 0.100000 0.187500
> < 0.750000 0.337500 0.135000E+1 0.100000 0.400000
> < 0.100000E-1 0.106000 0.300000E-1 0.100000 0.400000E-1
> < 0.350000E-2 0.500000E-2 0.125000 0.375000E-1 0.675000E-1
> < 0.200000E-1 0.140000E-1 0.200000E-1 0.150000 0.270000
> < 0.800000E-1 0.262500E+1 0.105000E+2 0.525000 0.210000E+1
> > 0.500000 0.625000 0.000000 0.388888E-1 0.000000
> > 0.777777E-2 0.000000 0.400000 0.500000 0.311111E-1
> > 0.250000 0.200000 0.132500 0.375000E-1 0.125000
> > 0.500000E-1 0.175000E-1 0.250000E-1 0.187500 0.337500
> > 0.100000 0.100000E-1 0.106000 0.300000E-1 0.100000
> > 0.400000E-1 0.350000E-2 0.500000E-2 0.125000 0.375000E-1
> > 0.675000E-1 0.200000E-1 0.140000E-1 0.200000E-1 0.150000
> > 0.270000 0.800000E-1 0.262500E+1 0.525000 0.210000E+1
> 1216,1226c1213,1220
> < 0.100000E+1 0.100000E+1 0.200000E+1 0.200000E+1 0.200000E+1
> < 0.200000E+1 0.300000E+1 0.300000E+1 0.200000E+1 0.300000E+1
> < 0.200000E+1 0.100000E+1 0.200000E+1 0.300000E+1 0.200000E+1
> < 0.200000E+1 0.200000E+1 0.100000E+1 0.100000E+1 0.300000E+1
> < 0.300000E+1 0.400000E+1 0.400000E+1 0.200000E+1 0.200000E+1
> < 0.200000E+1 0.200000E+1 0.400000E+1 0.400000E+1 0.100000E+1
> < 0.100000E+1 0.200000E+1 0.200000E+1 0.400000E+1 0.400000E+1
> < 0.200000E+1 0.100000E+1 0.300000E+1 0.400000E+1 0.200000E+1
> < 0.200000E+1 0.400000E+1 0.200000E+1 0.100000E+1 0.200000E+1
> < 0.400000E+1 0.200000E+1 0.400000E+1 0.100000E+1 0.200000E+1
> < 0.400000E+1 0.200000E+1 0.200000E+1 0.200000E+1 0.200000E+1
> > 0.100000E+1 0.200000E+1 0.200000E+1 0.300000E+1 0.200000E+1
> > 0.300000E+1 0.200000E+1 0.100000E+1 0.200000E+1 0.300000E+1
> > 0.200000E+1 0.200000E+1 0.100000E+1 0.300000E+1 0.400000E+1
> > 0.200000E+1 0.200000E+1 0.400000E+1 0.100000E+1 0.200000E+1
> > 0.400000E+1 0.200000E+1 0.100000E+1 0.300000E+1 0.400000E+1
> > 0.200000E+1 0.200000E+1 0.400000E+1 0.200000E+1 0.100000E+1
> > 0.200000E+1 0.400000E+1 0.200000E+1 0.400000E+1 0.100000E+1
> > 0.200000E+1 0.400000E+1 0.200000E+1 0.200000E+1 0.200000E+1
> 1229,1237c1223,1227
> < 0.000000 0.000000 0.314159E+1 0.314159E+1 0.000000
> < 0.000000 0.000000 0.000000 0.000000 0.000000
> < 0.000000 0.000000 0.314159E+1 0.000000 0.314159E+1
> < 0.314159E+1 0.314159E+1 0.000000 0.000000 0.314159E+1
> < 0.314159E+1 0.314159E+1 0.314159E+1 0.314159E+1 0.314159E+1
> < 0.000000 0.000000 0.000000 0.000000 0.314159E+1
> < 0.314159E+1 0.314159E+1 0.314159E+1 0.314159E+1 0.314159E+1
> < 0.314159E+1 0.000000 0.314159E+1 0.314159E+1 0.314159E+1
> < 0.000000 0.000000 0.314159E+1 0.314159E+1 0.314159E+1
> > 0.000000 0.314159E+1 0.000000 0.000000 0.000000
> > 0.000000 0.000000 0.000000 0.314159E+1 0.000000
> > 0.314159E+1 0.314159E+1 0.000000 0.314159E+1 0.314159E+1
> > 0.314159E+1 0.000000 0.000000 0.314159E+1 0.314159E+1
> > 0.314159E+1 0.314159E+1 0.000000 0.314159E+1 0.314159E+1
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Received on Fri Oct 28 2005 - 01:53:00 PDT
