Failed check b.6.8 with gcc 4.4.7 on Centos 6.4

Failed check b.6.8 with gcc 4.4.7 on Centos 6.4

Postby martin » Thu Mar 24, 2016 3:58 am

Hello,

I am having difficulties understanding why my installation produces errors.
Here are my system specifications:
    - CentOS release 6.4 (Final)
    - gcc version 4.4.7 20120313 (Red Hat 4.4.7-16) (GCC)
    - INT = i8
    - no lapack/blas

When running the test set for gennbo, I get errors for b.6.8 and b.16.2, the latter is probably insignificant because it happens in the early stages of the analysis and then converges to the same values. Unfortunately this cannot be said for the diborane. It appears that the occupation threshold, resulting in the completely wrong interpretation of BH4/BH2. I wonder what lead to this error and if it is significant and I should worry.
Here is the *err file:
Code: Select all
107 A:     2     3     1.90    15.94577   0.05423      2   4   2   0     0      0
107 N:     2     2     1.46    14.90091   1.09909      2   6   0   0     0      2
 Warning: 1.46 should be 1.90
 !! Error: 14.90091 should be 15.94577
 !! Error: 1.09909 should be 0.05423
 Warning: 6 should be 4
 Warning: 0 should be 2
 Warning: 2 should be 0

114 A:    Valence Lewis            11.94602 ( 99.550% of  12)
114 N:    Valence Lewis            10.90116 ( 90.843% of  12)
 !! Error: 10.90116 should be 11.94602
 !! Error: 90.843 should be 99.550

116 A:    Total Lewis              15.94577 ( 99.661% of  16)
116 N:    Total Lewis              14.90091 ( 93.131% of  16)
 !! Error: 14.90091 should be 15.94577
 !! Error: 93.131 should be 99.661

118 A:    Valence non-Lewis         0.04615 (  0.288% of  16)
118 N:    Valence non-Lewis         1.09108 (  6.819% of  16)
 !! Error: 1.09108 should be 0.04615
 !! Error: 6.819 should be 0.288

121 A:    Total non-Lewis           0.05423 (  0.339% of  16)
121 N:    Total non-Lewis           1.09909 (  6.869% of  16)
 !! Error: 1.09909 should be 0.05423
 !! Error: 6.869 should be 0.339

133 A:    3. (1.99445) BD ( 1) B  1- H  6
133 N:    3. (1.46174) BD ( 1) B  1- H  3
 !! Error: 1.46174 should be 1.99445
 Warning: 3 should be 6

134 A:                ( 48.86%)   0.6990* B  1 s( 31.78%)p 2.15( 68.22%)
134 N:                ( 35.64%)   0.5970* B  1 s( 18.85%)p 4.31( 81.15%)
 !! Error: 35.64 should be 48.86
 !! Error: 0.5970 should be 0.6990
 !! Error: 18.85 should be 31.78
 !! Error: 4.31 should be 2.15
 !! Error: 81.15 should be 68.22

135 A:                                          0.0000  0.5637 -0.0065  0.4263  0.0227
135 N:                                          0.0000  0.4339  0.0130 -0.5581  0.0015
 !! Error: 0.4339 should be 0.5637
 Warning: 0.0130 should be -0.0065
 !! Error: -0.5581 should be 0.4263
 !! Error: 0.0015 should be 0.0227

139 A:    4. (1.99445) BD ( 1) B  1- H  7
151 N:    6. (1.99439) BD ( 1) B  1- H  7
 Warning: 6 should be 4

140 A:                ( 48.86%)   0.6990* B  1 s( 31.78%)p 2.15( 68.22%)
152 N:                ( 48.86%)   0.6990* B  1 s( 31.14%)p 2.21( 68.86%)
 Warning: 31.14 should be 31.78
 Warning: 68.86 should be 68.22

141 A:                                          0.0000  0.5637 -0.0065  0.4263  0.0227
153 N:                                          0.0000  0.5580 -0.0066  0.4337  0.0227
 Warning: 0.5580 should be 0.5637
 Warning: 0.4337 should be 0.4263

145 A:    5. (1.99445) BD ( 1) B  2- H  5
157 N:    7. (1.99445) BD ( 1) B  2- H  5
 Warning: 7 should be 5

151 A:    6. (1.99445) BD ( 1) B  2- H  8
163 N:    8. (1.99445) BD ( 1) B  2- H  8
 Warning: 8 should be 6

176 A:    9. (0.00388) BD*( 1) B  1- H  6
170 N:    9. (0.61059) LV ( 1) B  2            s( 36.42%)p 1.75( 63.58%)
 !! Error: 0.61059 should be 0.00388
 !! Non-numeric difference: LV should be BD*(
 !! Non-numeric difference: ( should be 1)
 !! Non-numeric difference: 1) should be B
 !! Non-numeric difference: B should be 1-
 !! Non-numeric difference: 2 should be H
 !! Non-numeric difference: s( should be 6

177 A:                ( 51.14%)   0.7152* B  1 s( 31.78%)p 2.15( 68.22%)
171 N:                                          0.0000  0.6032  0.0186  0.7974 -0.0008
 !! Non-numeric difference: 0.0000 should be (
 !! Error: 0.6032 should be 51.14
 !! Error: 0.0186 should be 0.7152
 !! Non-numeric difference: 0.7974 should be B
 !! Non-numeric difference:  should be s(
 !! Non-numeric difference:  should be 31.78%)p
 !! Non-numeric difference:  should be 2.15(
 !! Non-numeric difference:  should be 68.22%)

178 A:                                          0.0000 -0.5637  0.0065 -0.4263 -0.0227
172 N:                                          0.0000  0.0000  0.0000  0.0000
 !! Error: 0.0000 should be -0.5637
 Warning: 0.0000 should be 0.0065
 !! Error: 0.0000 should be -0.4263
 !! Non-numeric difference:  should be -0.0227

182 A:   10. (0.00388) BD*( 1) B  1- H  7
194 N:   14. (0.00397) BD*( 1) B  1- H  7
 Warning: 14 should be 10

183 A:                ( 51.14%)   0.7152* B  1 s( 31.78%)p 2.15( 68.22%)
195 N:                ( 51.14%)   0.7151* B  1 s( 31.14%)p 2.21( 68.86%)
 Warning: 31.14 should be 31.78
 Warning: 68.86 should be 68.22

184 A:                                          0.0000 -0.5637  0.0065 -0.4263 -0.0227
196 N:                                          0.0000 -0.5580  0.0066 -0.4337 -0.0227
 Warning: -0.5580 should be -0.5637
 Warning: -0.4337 should be -0.4263

188 A:   11. (0.00388) BD*( 1) B  2- H  5
200 N:   15. (0.00388) BD*( 1) B  2- H  5
 Warning: 15 should be 11

194 A:   12. (0.00388) BD*( 1) B  2- H  8
206 N:   16. (0.00388) BD*( 1) B  2- H  8
 Warning: 16 should be 12

253 A:                                         -0.0067  1.0000
229 N:                                         -0.0033  1.0000
 Warning: -0.0033 should be -0.0067

255 A:                                         -0.0067  1.0000
231 N:                                         -0.0033  1.0000
 Warning: -0.0033 should be -0.0067

277 A:     None exceeding thresholds
253 N:    3. BD ( 1) B  1- H  3   42.8  180.0    40.8  180.0   2.0     --     --    --
 !! Non-numeric difference: 3. should be None
 !! Non-numeric difference: BD should be exceeding
 !! Non-numeric difference: ( should be thresholds

288 A:     3. BD ( 1) B  1- H  6      11. BD*( 1) B  2- H  5      2.09    1.24   0.046
266 N:     3. BD ( 1) B  1- H  3      11. BD*( 1) B  1- H  3      5.60    0.90   0.063
 Warning: 3 should be 6
 Warning: 3 should be 5
 !! Error: 5.60 should be 2.09
 Warning: 0.90 should be 1.24
 Warning: 0.063 should be 0.046

294 A:     6. BD ( 1) B  2- H  8      10. BD*( 1) B  1- H  7      2.09    1.24   0.046
283 N:     4. BD ( 1) B  1- H  4       9. LV ( 1) B  2          458.22    0.51   0.431
 Warning: 4 should be 6
 Warning: 4 should be 8
 !! Non-numeric difference: LV should be BD*(
 !! Non-numeric difference: ( should be 1)
 !! Non-numeric difference: 1) should be B
 !! Non-numeric difference: B should be 1-
 !! Non-numeric difference: 2 should be H
 !! Error: 458.22 should be 7
 !! Error: 0.51 should be 2.09
 Warning: 0.431 should be 1.24
 !! Non-numeric difference:  should be 0.046

296 A:     7. 3C ( 1)B1-B2-H3         14. 3Cn( 1)B1-B2-H4         8.60    1.27   0.093
286 N:
 !! Non-numeric difference:  should be 7.
 !! Non-numeric difference:  should be 3C
 !! Non-numeric difference:  should be (
 !! Non-numeric difference:  should be 1)B1-B2-H3
 !! Non-numeric difference:  should be 14.
 !! Non-numeric difference:  should be 3Cn(
 !! Non-numeric difference:  should be 1)B1-B2-H4
 !! Non-numeric difference:  should be 8.60
 !! Non-numeric difference:  should be 1.27
 !! Non-numeric difference:  should be 0.093

297 A:     8. 3C ( 1)B1-B2-H4         13. 3Cn( 1)B1-B2-H3         8.60    1.27   0.093
287 N:
 !! Non-numeric difference:  should be 8.
 !! Non-numeric difference:  should be 3C
 !! Non-numeric difference:  should be (
 !! Non-numeric difference:  should be 1)B1-B2-H4
 !! Non-numeric difference:  should be 13.
 !! Non-numeric difference:  should be 3Cn(
 !! Non-numeric difference:  should be 1)B1-B2-H3
 !! Non-numeric difference:  should be 8.60
 !! Non-numeric difference:  should be 1.27
 !! Non-numeric difference:  should be 0.093

305 A:  Molecular unit  1  (H6B2)
331 N:  Molecular unit  1  (H4B)
 Warning: 4 should be 6

308 A:     2. CR ( 1) B  2             1.99988    -7.58110
334 N:     3. BD ( 1) B  1- H  3       1.46174    -0.38624  9(r),10(r),25(g),11(g)
 !! Non-numeric difference: BD should be CR
 !! Non-numeric difference: H should be 1.99988
 !! Error: 3 should be -7.58110

309 A:     3. BD ( 1) B  1- H  6       1.99445    -0.56503  11(v),21(v)
335 N:                                                      22(r),24(r),23(r),18(g)
 !! Error: 22 should be 3
 !! Non-numeric difference:  should be BD
 !! Non-numeric difference:  should be (
 !! Non-numeric difference:  should be 1)
 !! Non-numeric difference:  should be B
 !! Non-numeric difference:  should be 1-
 !! Non-numeric difference:  should be H
 !! Non-numeric difference:  should be 6
 !! Non-numeric difference:  should be 1.99445
 !! Non-numeric difference:  should be -0.56503
 !! Non-numeric difference:  should be 11(v),21(v)

310 A:     4. BD ( 1) B  1- H  7       1.99445    -0.56503  12(v),21(v)
336 N:                                                      19(g),27(r),30(r)
 !! Error: 19 should be 4
 !! Non-numeric difference:  should be BD
 !! Non-numeric difference:  should be (
 !! Non-numeric difference:  should be 1)
 !! Non-numeric difference:  should be B
 !! Non-numeric difference:  should be 1-
 !! Non-numeric difference:  should be H
 !! Non-numeric difference:  should be 7
 !! Non-numeric difference:  should be 1.99445
 !! Non-numeric difference:  should be -0.56503
 !! Non-numeric difference:  should be 12(v),21(v)

311 A:     5. BD ( 1) B  2- H  5       1.99445    -0.56503  9(v),17(v)
337 N:     4. BD ( 1) B  1- H  4       1.46174    -0.38624  9(r),10(r),26(g),12(g)
 !! Error: 1.46174 should be 1.99445
 !! Error: -0.38624 should be -0.56503

312 A:     6. BD ( 1) B  2- H  8       1.99445    -0.56503  10(v),17(v)
338 N:                                                      22(r),24(r),23(r),18(g)
 !! Error: 22 should be 6
 !! Non-numeric difference:  should be BD
 !! Non-numeric difference:  should be (
 !! Non-numeric difference:  should be 1)
 !! Non-numeric difference:  should be B
 !! Non-numeric difference:  should be 2-
 !! Non-numeric difference:  should be H
 !! Non-numeric difference:  should be 8
 !! Non-numeric difference:  should be 1.99445
 !! Non-numeric difference:  should be -0.56503
 !! Non-numeric difference:  should be 10(v),17(v)

313 A:     7. 3C ( 1) B  1- B  2- H  3 1.98412    -0.67713  14(g)
339 N:                                                      19(g),27(r),30(r)
 !! Error: 19 should be 7
 !! Non-numeric difference:  should be 3C
 !! Non-numeric difference:  should be (
 !! Non-numeric difference:  should be 1)
 !! Non-numeric difference:  should be B
 !! Non-numeric difference:  should be 1-
 !! Non-numeric difference:  should be B
 !! Non-numeric difference:  should be 2-
 !! Non-numeric difference:  should be H
 !! Non-numeric difference:  should be 3
 !! Non-numeric difference:  should be 1.98412
 !! Non-numeric difference:  should be -0.67713
 !! Non-numeric difference:  should be 14(g)

314 A:     8. 3C ( 1) B  1- B  2- H  4 1.98412    -0.67713  13(g)
340 N:     5. BD ( 1) B  1- H  6       1.99439    -0.56444  15(r),9(r),21(r),16(r)
 Warning: 5 should be 8
 !! Non-numeric difference: BD should be 3C
 !! Non-numeric difference: H should be B
 Warning: 6 should be 2
 !! Non-numeric difference: 1.99439 should be H
 Warning: -0.56444 should be 4
 !! Error: 15 should be 1.98412
 !! Non-numeric difference:  should be -0.67713
 !! Non-numeric difference:  should be 13(g)

316 A:     9. BD*( 1) B  1- H  6       0.00388     0.67903
345 N:    11. BD*( 1) B  1- H  3       0.01016     0.51324
 Warning: 11 should be 9
 Warning: 3 should be 6
 !! Error: 0.01016 should be 0.00388
 !! Error: 0.51324 should be 0.67903

317 A:    10. BD*( 1) B  1- H  7       0.00388     0.67903
346 N:    12. BD*( 1) B  1- H  4       0.01016     0.51324
 Warning: 12 should be 10
 Warning: 4 should be 7
 !! Error: 0.01016 should be 0.00388
 !! Error: 0.51324 should be 0.67903

318 A:    11. BD*( 1) B  2- H  5       0.00388     0.67903
347 N:    13. BD*( 1) B  1- H  6       0.00397     0.67868
 Warning: 13 should be 11
 Warning: 0.67868 should be 0.67903

319 A:    12. BD*( 1) B  2- H  8       0.00388     0.67903
348 N:    14. BD*( 1) B  1- H  7       0.00397     0.67868
 Warning: 14 should be 12
 Warning: 0.67868 should be 0.67903

320 A:    13. 3Cn( 1) B  1- B  2- H  3 0.01491     0.59470
349 N:
 !! Non-numeric difference:  should be 13.
 !! Non-numeric difference:  should be 3Cn(
 !! Non-numeric difference:  should be 1)
 !! Non-numeric difference:  should be B
 !! Non-numeric difference:  should be 1-
 !! Non-numeric difference:  should be B
 !! Non-numeric difference:  should be 2-
 !! Non-numeric difference:  should be H
 !! Non-numeric difference:  should be 3
 !! Non-numeric difference:  should be 0.01491
 !! Non-numeric difference:  should be 0.59470

321 A:    14. 3Cn( 1) B  1- B  2- H  4 0.01491     0.59470
350 N:
 !! Non-numeric difference:  should be 14.
 !! Non-numeric difference:  should be 3Cn(
 !! Non-numeric difference:  should be 1)
 !! Non-numeric difference:  should be B
 !! Non-numeric difference:  should be 1-
 !! Non-numeric difference:  should be B
 !! Non-numeric difference:  should be 2-
 !! Non-numeric difference:  should be H
 !! Non-numeric difference:  should be 4
 !! Non-numeric difference:  should be 0.01491
 !! Non-numeric difference:  should be 0.59470

322 A:    15. 3C*( 1) B  1- B  2- H  3 0.00041     0.34373
351 N:
 !! Non-numeric difference:  should be 15.
 !! Non-numeric difference:  should be 3C*(
 !! Non-numeric difference:  should be 1)
 !! Non-numeric difference:  should be B
 !! Non-numeric difference:  should be 1-
 !! Non-numeric difference:  should be B
 !! Non-numeric difference:  should be 2-
 !! Non-numeric difference:  should be H
 !! Non-numeric difference:  should be 3
 !! Non-numeric difference:  should be 0.00041
 !! Non-numeric difference:  should be 0.34373

323 A:    16. 3C*( 1) B  1- B  2- H  4 0.00041     0.34373
352 N:
 !! Non-numeric difference:  should be 16.
 !! Non-numeric difference:  should be 3C*(
 !! Non-numeric difference:  should be 1)
 !! Non-numeric difference:  should be B
 !! Non-numeric difference:  should be 1-
 !! Non-numeric difference:  should be B
 !! Non-numeric difference:  should be 2-
 !! Non-numeric difference:  should be H
 !! Non-numeric difference:  should be 4
 !! Non-numeric difference:  should be 0.00041
 !! Non-numeric difference:  should be 0.34373

339 A:                  Total Lewis   15.94577  ( 99.6611%)
384 N:                  Total Lewis    5.98877  ( 84.8958%)
 !! Error: 5.98877 should be 15.94577
 !! Error: 84.8958 should be 99.6611

340 A:            Valence non-Lewis    0.04615  (  0.2884%)
385 N:            Valence non-Lewis    1.06283  ( 15.0665%)
 !! Error: 1.06283 should be 0.04615
 !! Error: 15.0665 should be 0.2884

343 A:                Total unit  1   16.00000  (100.0000%)
388 N:                Total unit  2    7.05426  (100.0000%)
 !! Error: 7.05426 should be 16.00000

344 A:               Charge unit  1    0.00000
389 N:               Charge unit  2   -0.05426
 !! Error: -0.05426 should be 0.00000

347 A:    BOND S 1 6 S 1 7 S 2 5 S 2 8 END
392 N:    BOND S 1 3 S 1 4 S 1 6 S 1 7 S 2 5 S 2 8 END
 Warning: 3 should be 6
 Warning: 4 should be 7
 !! Non-numeric difference: S should be END

348 A:      3C S 1 2 3 S 1 2 4 END
393 N:  $END
 !! Non-numeric difference: $END should be 3C
 !! Non-numeric difference:  should be S
 !! Non-numeric difference:  should be 1
 !! Non-numeric difference:  should be 2
 !! Non-numeric difference:  should be 3
 !! Non-numeric difference:  should be S
 !! Non-numeric difference:  should be 1
 !! Non-numeric difference:  should be 2
 !! Non-numeric difference:  should be 4
 !! Non-numeric difference:  should be END


I have not yet tried to link it into Gaussian of Gamess to run tests there. I have also tried compiling it with lapack/blas, but received even more errors, which are clearly a task for another day. I'd like to have certainty about this first.

I thank you for your attention.
martin
 
Posts: 3
Joined: Thu Mar 24, 2016 3:22 am

Re: Failed check b.6.8 with gcc 4.4.7 on Centos 6.4

Postby vitaliy » Sun Jul 03, 2016 1:54 am

Hello.

Such situation have been detected also with NBO 6.0 (revision. 16-Jan-2016) with next system specification:
SUSE Linux Enterprise Server 12 (x86_64)
gcc version 4.8.3 20140627 [gcc-4_8-branch revision 212064] (SUSE Linux)
INT = i8
LAPACK/BLAS = false
Default value of FFLAGS (FFLAGS = -O3 -ffast-math -funroll-loops -std=legacy -fno-sign-zero -w)

The using of "FFLAGS = -O3 -march=native -funroll-loops -std=legacy -fno-sign-zero -w" allow successfully pass of b.16.2 test, but b.6.8 still failed.

With best wishes,
Vitaliy.
vitaliy
 
Posts: 2
Joined: Sun Jul 03, 2016 1:17 am

Re: Failed check b.6.8 with gcc 4.4.7 on Centos 6.4

Postby ericg » Mon Jul 04, 2016 3:58 pm

We recently decreased the minimum occupancy threshold for the default NBO search from 1.50 to 1.40. Thus, the search for NBOs now accepts eigenvectors having occupancy as low as 1.40e. Unfortunately, for this diborane testcase (b.6.8), there are 2-center B-H bonds of occupancy 1.46e. The search accepts these bonds, yielding the BH4/BH2 bonding description you found.

The 3-center description of diborane can be recovered by increasing the minimum occupancy threshold to 1.50. Use the THRMIN keyword in the $NBO keylist ($nbo thrmin=1.5 $end).

Eric
ericg
 
Posts: 270
Joined: Sat Dec 29, 2012 9:31 am

Re: Failed check b.6.8 with gcc 4.4.7 on Centos 6.4

Postby vitaliy » Tue Jul 05, 2016 10:47 am

Dear Eric,

Thank you for useful information.

With best wishes,
Vitaliy.
vitaliy
 
Posts: 2
Joined: Sun Jul 03, 2016 1:17 am


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