Hi All,
I am currently using Amber on my Intel Pentium IV with 1GB RAM with RedHat
Linux EL4.
I have compiled AmberaTools with gcc, and Amber serial version with intel
fortran compiler (ifort).
However, when i run the AmberTools test, i get many Possible FAILURE's for
antechamber.
The entries in TEST_FAILURES.diff are
possible FAILURE: check ash.mol2.dif
/opt/amber10/test/antechamber/ash
8c8
< 2 CH3 2.0000 2.0900 0. c3 1 ACE -0.172000
> 2 CH3 2.0000 2.0900 0. c3 1 ACE -0.172600
17c17
< 11 CB 5.6610 4.2210 -1.2320 c3 2 ASH -0.154000
> 11 CB 5.6610 4.2210 -1.2320 c3 2 ASH -0.154900
21c21
< 15 OD1 7.9620 4.3130 -0.6200 o 2 ASH -0.573300
> 15 OD1 7.9620 4.3130 -0.6200 o 2 ASH -0.572800
### Maximum absolute error in matching lines = 9.00e-04 at line 17 field 9
### Maximum relative error in matching lines = 5.84e-03 at line 17 field 9
---------------------------------------
possible FAILURE: check sustiva.mol2.dif
/opt/amber10/test/antechamber/sustiva
7c7
< 1 C1 0.7280 1.4030 0.2550 ca 1 SUS -0.046500
> 1 C1 0.7280 1.4030 0.2550 ca 1 SUS -0.044800
9c9
< 3 C2 0.8030 0.0800 -0.1500 ca 1 SUS -0.174000
> 3 C2 0.8030 0.0800 -0.1500 ca 1 SUS -0.179300
10c10
< 4 C3 -0.2900 -0.9320 0.1580 c3 1 SUS 0.328900
> 4 C3 -0.2900 -0.9320 0.1580 c3 1 SUS 0.314400
11c11
< 5 C4 -1.6350 -0.3520 0.0320 c1 1 SUS -0.189100
> 5 C4 -1.6350 -0.3520 0.0320 c1 1 SUS -0.190900
12c12
< 6 C5 -2.7180 0.1230 -0.0620 c1 1 SUS 0.016000
> 6 C5 -2.7180 0.1230 -0.0620 c1 1 SUS 0.014300
13c13
< 7 C6 -4.0440 0.6950 -0.1770 cx 1 SUS -0.084700
> 7 C6 -4.0440 0.6950 -0.1770 cx 1 SUS -0.081000
14c14
< 8 H2 -4.7410 0.3350 0.5580 hc 1 SUS 0.107000
> 8 H2 -4.7410 0.3350 0.5580 hc 1 SUS 0.105500
15c15
< 9 C7 -4.6000 1.0130 -1.5410 cx 1 SUS -0.104600
> 9 C7 -4.6000 1.0130 -1.5410 cx 1 SUS -0.106500
18c18
< 12 C8 -4.2070 2.1230 -0.6290 cx 1 SUS -0.110500
> 12 C8 -4.2070 2.1230 -0.6290 cx 1 SUS -0.111600
20c20
< 14 H6 -3.3140 2.6760 -0.8580 hc 1 SUS 0.081600
> 14 H6 -3.3140 2.6760 -0.8580 hc 1 SUS 0.082600
25c25
< 19 O1 -0.2320 -2.0480 -0.7120 os 1 SUS -0.396600
> 19 O1 -0.2320 -2.0480 -0.7120 os 1 SUS -0.373000
26c26
< 20 C10 0.8930 -2.5380 -1.2450 c 1 SUS 0.851000
> 20 C10 0.8930 -2.5380 -1.2450 c 1 SUS 0.836600
27c27
< 21 O2 0.9220 -3.6240 -1.7130 o 1 SUS -0.571500
> 21 O2 0.9220 -3.6240 -1.7130 o 1 SUS -0.578100
28c28
< 22 N1 1.9640 -1.6960 -1.2420 n 1 SUS -0.485200
> 22 N1 1.9640 -1.6960 -1.2420 n 1 SUS -0.473000
29c29
< 23 H7 2.7760 -2.0540 -1.6920 hn 1 SUS 0.354300
> 23 H7 2.7760 -2.0540 -1.6920 hn 1 SUS 0.356500
30c30
< 24 C11 1.9190 -0.3690 -0.8360 ca 1 SUS 0.106200
> 24 C11 1.9190 -0.3690 -0.8360 ca 1 SUS 0.107400
33c33
< 27 C13 2.8920 1.8170 -0.7000 ca 1 SUS -0.068000
> 27 C13 2.8920 1.8170 -0.7000 ca 1 SUS -0.066400
35c35
< 29 C14 1.7720 2.2620 -0.0180 ca 1 SUS -0.021100
> 29 C14 1.7720 2.2620 -0.0180 ca 1 SUS -0.019900
36c36
< 30 Cl1 1.6780 3.9240 0.4950 cl 1 SUS -0.074800
> 30 Cl1 1.6780 3.9240 0.4950 cl 1 SUS -0.076400
### Maximum absolute error in matching lines = 2.36e-02 at line 25 field 9
### Maximum relative error in matching lines = 1.19e-01 at line 12 field 9
---------------------------------------
possible FAILURE: check fluorescein.mol2.dif
/opt/amber10/test/antechamber/fluorescein
7c7
< 1 C1 2.5990 2.5020 0.1700 ca 1 FLR -0.436200
> 1 C1 2.5990 2.5020 0.1700 ca 1 FLR -0.438300
8c8
< 2 C2 1.9170 3.7710 0.1310 ca 1 FLR 0.591300
> 2 C2 1.9170 3.7710 0.1310 ca 1 FLR 0.588100
9c9
< 3 C3 0.4600 3.6850 0.0600 ca 1 FLR -0.307200
> 3 C3 0.4600 3.6850 0.0600 ca 1 FLR -0.310800
11c11
< 5 C5 0.4940 1.2500 0.1120 ca 1 FLR -0.313500
> 5 C5 0.4940 1.2500 0.1120 ca 1 FLR -0.316400
12c12
< 6 C6 1.9140 1.3260 0.1530 ca 1 FLR 0.461500
> 6 C6 1.9140 1.3260 0.1530 ca 1 FLR 0.443900
13c13
< 7 C7 -0.1270 -0.0030 0.1350 cc 1 FLR 0.242000
> 7 C7 -0.1270 -0.0030 0.1350 cc 1 FLR 0.236600
14c14
< 8 C8 0.6580 -1.1570 0.2180 cd 1 FLR -0.330900
> 8 C8 0.6580 -1.1570 0.2180 cd 1 FLR -0.327100
15c15
< 9 C9 2.0750 -1.0350 0.2570 cd 1 FLR 0.370000
> 9 C9 2.0750 -1.0350 0.2570 cd 1 FLR 0.378300
16c16
< 10 O10 2.6430 0.1900 0.2110 os 1 FLR -0.461000
> 10 O10 2.6430 0.1900 0.2110 os 1 FLR -0.415500
17c17
< 11 C11 0.1510 -2.4930 0.2710 cd 1 FLR 0.018200
> 11 C11 0.1510 -2.4930 0.2710 cd 1 FLR 0.012900
18c18
< 12 C12 0.9550 -3.5690 0.3820 cc 1 FLR -0.319000
> 12 C12 0.9550 -3.5690 0.3820 cc 1 FLR -0.329400
19c19
< 13 C13 2.4100 -3.4500 0.4510 c 1 FLR 0.575100
> 13 C13 2.4100 -3.4500 0.4510 c 1 FLR 0.585300
20c20
< 14 C14 2.9140 -2.1010 0.3740 cc 1 FLR -0.361900
> 14 C14 2.9140 -2.1010 0.3740 cc 1 FLR -0.391500
21c21
< 15 O15 2.5020 4.8520 0.1610 o 1 FLR -0.736500
> 15 O15 2.5020 4.8520 0.1610 o 1 FLR -0.746200
22c22
< 16 O16 3.1370 -4.4350 0.5740 o 1 FLR -0.712300
> 16 O16 3.1370 -4.4350 0.5740 o 1 FLR -0.706000
23c23
< 17 C17 -2.2520 -0.2510 -2.1800 c 1 FLR 0.892900
> 17 C17 -2.2520 -0.2510 -2.1800 c 1 FLR 0.903000
24c24
< 18 O18 -3.2360 -0.3500 -2.9170 o 1 FLR -0.830900
> 18 O18 -3.2360 -0.3500 -2.9170 o 1 FLR -0.856100
25c25
< 19 O19 -1.0600 -0.1820 -2.4550 o 1 FLR -0.812600
> 19 O19 -1.0600 -0.1820 -2.4550 o 1 FLR -0.784100
26c26
< 20 C20 -2.0180 -0.0630 1.6790 ca 1 FLR -0.150000
> 20 C20 -2.0180 -0.0630 1.6790 ca 1 FLR -0.138500
27c27
< 21 C21 -1.6170 -0.0950 0.3400 ca 1 FLR -0.028300
> 21 C21 -1.6170 -0.0950 0.3400 ca 1 FLR -0.038800
28c28
< 22 C22 -2.5820 -0.2060 -0.6630 ca 1 FLR -0.084400
> 22 C22 -2.5820 -0.2060 -0.6630 ca 1 FLR -0.097100
29c29
< 23 C23 -3.9220 -0.2800 -0.2810 ca 1 FLR -0.122600
> 23 C23 -3.9220 -0.2800 -0.2810 ca 1 FLR -0.118000
30c30
< 24 C24 -4.3130 -0.2480 1.0430 ca 1 FLR -0.159300
> 24 C24 -4.3130 -0.2480 1.0430 ca 1 FLR -0.167600
31c31
< 25 C25 -3.3500 -0.1380 2.0350 ca 1 FLR -0.159500
> 25 C25 -3.3500 -0.1380 2.0350 ca 1 FLR -0.166300
32c32
< 26 H26 3.6730 2.4940 0.2160 ha 1 FLR 0.126200
> 26 H26 3.6730 2.4940 0.2160 ha 1 FLR 0.128300
34c34
< 28 H28 -1.2630 2.4880 -0.0150 ha 1 FLR 0.118600
> 28 H28 -1.2630 2.4880 -0.0150 ha 1 FLR 0.122900
35c35
< 29 H29 -0.9130 -2.6280 0.2120 ha 1 FLR 0.116900
> 29 H29 -0.9130 -2.6280 0.2120 ha 1 FLR 0.124300
37c37
< 31 H31 3.9760 -1.9440 0.4130 ha 1 FLR 0.133200
> 31 H31 3.9760 -1.9440 0.4130 ha 1 FLR 0.128300
38c38
< 32 H32 -1.2660 0.0220 2.4440 ha 1 FLR 0.131500
> 32 H32 -1.2660 0.0220 2.4440 ha 1 FLR 0.121900
39c39
< 33 H33 -4.6410 -0.3640 -1.0730 ha 1 FLR 0.145100
> 33 H33 -4.6410 -0.3640 -1.0730 ha 1 FLR 0.155700
40c40
< 34 H34 -5.3580 -0.3070 1.3030 ha 1 FLR 0.093000
> 34 H34 -5.3580 -0.3070 1.3030 ha 1 FLR 0.096400
41c41
< 35 H35 -3.6300 -0.1110 3.0750 ha 1 FLR 0.089100
> 35 H35 -3.6300 -0.1110 3.0750 ha 1 FLR 0.098500
### Maximum absolute error in matching lines = 4.55e-02 at line 16 field 9
### Maximum relative error in matching lines = 4.11e-01 at line 17 field 9
---------------------------------------
Please give me the suggestion how to solve this problem
Thanks in Advance.
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Received on Wed Oct 15 2008 - 05:09:25 PDT
