AMBER Archive (2005)

Subject: AMBER: AMBER tests (x86-64, PGI / Intel)

From: Hannes Barsch (hbarsch_at_physik.uni-bielefeld.de)
Date: Wed Oct 26 2005 - 02:54:36 CDT

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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