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QA test for QM/MM atom renaming

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Marat Valiev 2014-02-06 23:40:43 +00:00
parent e6ba1b5e8e
commit 06c993fadc
8 changed files with 4801 additions and 0 deletions
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QA/tests/qmmm_rename/asa.pdb Normal file
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HEADER
TITLE
TITLE 2
TITLE 3
REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.1, 25-OCT-1996
CRYST1 23.686 23.686 23.686 90.00 90.00 90.00
ATOM 1 N ALA 1 0.046 0.148 -5.010 0.00 N
ATOM 2 2H ALA 1 0.456 0.677 -5.763 0.00 H
ATOM 3 3H ALA 1 0.306 -0.847 -5.055 0.00 H
ATOM 4 4H ALA 1 -0.999 0.205 -5.050 0.00 H
ATOM 5 CA ALA 1 0.505 0.716 -3.732 0.00 C
ATOM 6 HA ALA 1 1.577 0.571 -3.636 0.00 H
ATOM 7 CB ALA 1 0.129 2.197 -3.681 0.00 C
ATOM 8 2HB ALA 1 0.453 2.654 -2.746 0.00 H
ATOM 9 3HB ALA 1 0.611 2.719 -4.509 0.00 H
ATOM 10 4HB ALA 1 -0.969 2.333 -3.780 0.00 H
ATOM 11 C ALA 1 -0.149 -0.033 -2.613 0.00 C
ATOM 12 O ALA 1 -0.997 -0.850 -2.942 0.00 O
ATOM 13 N SER 2 0.211 0.284 -1.377 0.00 N
ATOM 14 H SER 2 0.886 1.158 -1.257 0.00 H
ATOM 15 CA SER 2 -0.320 -0.351 -0.166 0.00 C
ATOM 16 HA SER 2 -1.405 -0.183 -0.132 0.00 H
ATOM 17 CB SER 2 -0.001 -1.879 -0.106 0.00 C
ATOM 18 2HB SER 2 1.092 -2.012 -0.038 0.00 H
ATOM 19 3HB SER 2 -0.469 -2.317 0.784 0.00 H
ATOM 20 OG SER 2 -0.452 -2.678 -1.192 0.00 O
ATOM 21 HG SER 2 -1.351 -2.421 -1.392 0.00 H
ATOM 22 C SER 2 0.252 0.338 1.076 0.00 C
ATOM 23 O SER 2 1.057 1.271 0.953 0.00 O
ATOM 24 N ALA 3 -0.157 -0.150 2.238 0.00 N
ATOM 25 H ALA 3 -0.841 -1.006 2.228 0.00 H
ATOM 26 CA ALA 3 0.267 0.382 3.528 0.00 C
ATOM 27 HA ALA 3 1.379 0.259 3.610 0.00 H
ATOM 28 CB ALA 3 -0.085 1.892 3.572 0.00 C
ATOM 29 2HB ALA 3 0.252 2.338 4.499 0.00 H
ATOM 30 3HB ALA 3 0.401 2.445 2.774 0.00 H
ATOM 31 4HB ALA 3 -1.167 2.029 3.465 0.00 H
ATOM 32 C ALA 3 -0.329 -0.406 4.703 0.00 C
ATOM 33 O ALA 3 -1.100 -1.361 4.450 0.00 O
ATOM 34 OXT ALA 3 0.025 -0.006 5.823 0.00 O
END

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QA/tests/qmmm_rename/asa.top Normal file
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NWChem topology file for asa_qmmm
Generated by the NWChem prepare module
4.60000011/22/05 16:28:56 amber
1
16
29
3
0.833333 1.000000 0.000000 0
1 7 N3 14.010000
2 1 H 1.008000
3 6 CT 12.010000
4 1 HP 1.008000
5 1 HC 1.008000
6 6 C 12.010000
7 8 O 16.000000
8 7 N 14.010000
9 1 H1 1.008000
10 6 CT Q 12.010000
11 1 H1 Q 1.008000
12 8 OH Q 15.999400
13 1 HO Q 1.008000
14 8 O2 16.000000
15 8 OWS w 15.999400
16 1 HWS w 1.008000
1 1 3.35274E-03 1.67637E-03 3.95092E-06 1.97546E-06
1 2 8.76984E-05 4.38492E-05 8.89523E-09 4.44762E-09
1 3 3.08322E-03 1.54161E-03 4.16509E-06 2.08255E-06
1 4 2.70184E-04 1.35092E-04 8.44295E-08 4.22148E-08
1 5 5.69575E-04 2.84788E-04 3.75211E-07 1.87606E-07
1 6 2.73366E-03 1.36683E-03 3.69288E-06 1.84644E-06
1 7 2.83349E-03 1.41675E-03 2.53897E-06 1.26949E-06
1 8 3.35274E-03 1.67637E-03 3.95092E-06 1.97546E-06
1 9 4.73847E-04 2.36923E-04 2.59687E-07 1.29843E-07
1 10 3.08322E-03 1.54161E-03 4.16509E-06 2.08255E-06
1 11 4.73847E-04 2.36923E-04 2.59687E-07 1.29843E-07
1 12 2.64975E-03 1.32488E-03 2.46780E-06 1.23390E-06
1 13 8.76983E-05 4.38491E-05 8.89523E-09 4.44761E-09
1 14 2.83349E-03 1.41675E-03 2.53897E-06 1.26949E-06
1 15 2.96360E-03 1.48180E-03 3.22884E-06 1.61442E-06
1 16 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
2 2 3.92291E-07 1.96146E-07 5.85688E-13 2.92844E-13
2 3 8.63069E-05 4.31535E-05 1.07394E-08 5.36971E-09
2 4 3.17114E-06 1.58557E-06 3.82718E-11 1.91359E-11
2 5 1.08557E-05 5.42783E-06 4.48498E-10 2.24249E-10
2 6 7.65219E-05 3.82610E-05 9.52185E-09 4.76092E-09
2 7 6.42266E-05 3.21133E-05 4.29258E-09 2.14629E-09
2 8 8.76984E-05 4.38492E-05 8.89523E-09 4.44762E-09
2 9 8.08553E-06 4.04277E-06 2.48809E-10 1.24404E-10
2 10 8.63069E-05 4.31535E-05 1.07394E-08 5.36971E-09
2 11 8.08553E-06 4.04277E-06 2.48809E-10 1.24404E-10
2 12 6.13240E-05 3.06620E-05 4.34945E-09 2.17473E-09
2 13 3.92291E-07 1.96145E-07 5.85687E-13 2.92844E-13
2 14 6.42266E-05 3.21133E-05 4.29258E-09 2.14629E-09
2 15 7.44794E-05 3.72397E-05 6.71048E-09 3.35524E-09
2 16 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
3 3 2.82676E-03 1.41338E-03 4.36425E-06 2.18213E-06
3 4 2.56890E-04 1.28445E-04 9.51446E-08 4.75723E-08
3 5 5.31030E-04 2.65515E-04 4.06563E-07 2.03281E-07
3 6 2.50628E-03 1.25314E-03 3.86946E-06 1.93473E-06
3 7 2.62220E-03 1.31110E-03 2.71057E-06 1.35529E-06
3 8 3.08322E-03 1.54161E-03 4.16509E-06 2.08255E-06
3 9 4.43826E-04 2.21913E-04 2.83998E-07 1.41999E-07
3 10 2.82676E-03 1.41338E-03 4.36425E-06 2.18213E-06
3 11 4.43826E-04 2.21913E-04 2.83998E-07 1.41999E-07
3 12 2.44994E-03 1.22497E-03 2.62982E-06 1.31491E-06
3 13 8.63068E-05 4.31534E-05 1.07394E-08 5.36970E-09
3 14 2.62220E-03 1.31110E-03 2.71057E-06 1.35529E-06
3 15 2.73021E-03 1.36511E-03 3.41598E-06 1.70799E-06
3 16 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
4 4 1.48956E-05 7.44779E-06 8.44430E-10 4.22215E-10
4 5 3.93822E-05 1.96911E-05 5.90267E-09 2.95133E-09
4 6 2.27765E-04 1.13883E-04 8.43577E-08 4.21788E-08
4 7 2.12945E-04 1.06473E-04 4.71873E-08 2.35937E-08
4 8 2.70184E-04 1.35092E-04 8.44295E-08 4.22148E-08
4 9 3.10868E-05 1.55434E-05 3.67791E-09 1.83895E-09
4 10 2.56890E-04 1.28445E-04 9.51446E-08 4.75723E-08
4 11 3.10868E-05 1.55434E-05 3.67791E-09 1.83895E-09
4 12 2.01155E-04 1.00577E-04 4.67988E-08 2.33994E-08
4 13 3.17113E-06 1.58557E-06 3.82717E-11 1.91358E-11
4 14 2.12945E-04 1.06473E-04 4.71873E-08 2.35937E-08
4 15 2.34193E-04 1.17097E-04 6.63484E-08 3.31742E-08
4 16 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
5 5 9.09007E-05 4.54503E-05 3.14473E-08 1.57236E-08
5 6 4.70825E-04 2.35412E-04 3.60469E-07 1.80235E-07
5 7 4.67794E-04 2.33897E-04 2.27719E-07 1.13859E-07
5 8 5.69575E-04 2.84788E-04 3.75211E-07 1.87606E-07
5 9 7.40358E-05 3.70179E-05 2.08609E-08 1.04304E-08
5 10 5.31030E-04 2.65515E-04 4.06563E-07 2.03281E-07
5 11 7.40358E-05 3.70179E-05 2.08609E-08 1.04304E-08
5 12 4.39265E-04 2.19633E-04 2.23166E-07 1.11583E-07
5 13 1.08556E-05 5.42782E-06 4.48498E-10 2.24249E-10
5 14 4.67794E-04 2.33897E-04 2.27719E-07 1.13859E-07
5 15 4.99434E-04 2.49717E-04 3.01743E-07 1.50872E-07
5 16 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
6 6 2.22213E-03 1.11107E-03 3.43076E-06 1.71538E-06
6 7 2.32491E-03 1.16245E-03 2.40326E-06 1.20163E-06
6 8 2.73366E-03 1.36683E-03 3.69288E-06 1.84644E-06
6 9 3.93508E-04 1.96754E-04 2.51800E-07 1.25900E-07
6 10 2.50628E-03 1.25314E-03 3.86946E-06 1.93473E-06
6 11 3.93508E-04 1.96754E-04 2.51800E-07 1.25900E-07
6 12 2.17218E-03 1.08609E-03 2.33166E-06 1.16583E-06
6 13 7.65219E-05 3.82609E-05 9.52184E-09 4.76092E-09
6 14 2.32491E-03 1.16245E-03 2.40326E-06 1.20163E-06
6 15 2.42068E-03 1.21034E-03 3.02870E-06 1.51435E-06
6 16 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
7 7 2.36348E-03 1.18174E-03 1.58940E-06 7.94701E-07
7 8 2.83349E-03 1.41675E-03 2.53897E-06 1.26949E-06
7 9 3.85427E-04 1.92713E-04 1.54587E-07 7.72934E-08
7 10 2.62220E-03 1.31110E-03 2.71057E-06 1.35529E-06
7 11 3.85427E-04 1.92713E-04 1.54587E-07 7.72934E-08
7 12 2.21439E-03 1.10720E-03 1.55068E-06 7.75342E-07
7 13 6.42266E-05 3.21133E-05 4.29258E-09 2.14629E-09
7 14 2.36348E-03 1.18174E-03 1.58940E-06 7.94701E-07
7 15 2.49540E-03 1.24770E-03 2.05968E-06 1.02984E-06
7 16 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
8 8 3.35274E-03 1.67637E-03 3.95092E-06 1.97546E-06
8 9 4.73847E-04 2.36923E-04 2.59687E-07 1.29843E-07
8 10 3.08322E-03 1.54161E-03 4.16509E-06 2.08255E-06
8 11 4.73847E-04 2.36923E-04 2.59687E-07 1.29843E-07
8 12 2.64975E-03 1.32488E-03 2.46780E-06 1.23390E-06
8 13 8.76983E-05 4.38491E-05 8.89523E-09 4.44761E-09
8 14 2.83349E-03 1.41675E-03 2.53897E-06 1.26949E-06
8 15 2.96360E-03 1.48180E-03 3.22884E-06 1.61442E-06
8 16 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
9 9 5.98632E-05 2.99316E-05 1.36386E-08 6.81928E-09
9 10 4.43826E-04 2.21913E-04 2.83998E-07 1.41999E-07
9 11 5.98632E-05 2.99316E-05 1.36386E-08 6.81928E-09
9 12 3.62427E-04 1.81213E-04 1.51920E-07 7.59599E-08
9 13 8.08552E-06 4.04276E-06 2.48809E-10 1.24404E-10
9 14 3.85427E-04 1.92713E-04 1.54587E-07 7.72934E-08
9 15 4.14368E-04 2.07184E-04 2.07708E-07 1.03854E-07
9 16 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
10 10 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
10 11 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
10 12 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
10 13 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
10 14 2.62220E-03 1.31110E-03 2.71057E-06 1.35529E-06
10 15 2.73021E-03 1.36511E-03 3.41598E-06 1.70799E-06
10 16 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
11 11 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
11 12 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
11 13 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
11 14 3.85427E-04 1.92713E-04 1.54587E-07 7.72934E-08
11 15 4.14368E-04 2.07184E-04 2.07708E-07 1.03854E-07
11 16 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
12 12 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
12 13 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
12 14 2.21439E-03 1.10720E-03 1.55068E-06 7.75342E-07
12 15 2.33482E-03 1.16741E-03 2.00407E-06 1.00204E-06
12 16 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
13 13 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
13 14 6.42266E-05 3.21133E-05 4.29258E-09 2.14629E-09
13 15 7.44793E-05 3.72396E-05 6.71047E-09 3.35523E-09
13 16 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
14 14 2.36348E-03 1.18174E-03 1.58940E-06 7.94701E-07
14 15 2.49540E-03 1.24770E-03 2.05968E-06 1.02984E-06
14 16 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
15 15 2.61691E-03 1.30845E-03 2.63324E-06 1.31662E-06
15 16 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
16 16 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
1 0.141400 0.00000E+00
2 0.199700 0.00000E+00
3 0.096200 0.00000E+00
4 0.088900 0.00000E+00
5 -0.059700 0.00000E+00
6 0.030000 0.00000E+00
7 0.616300 0.00000E+00
8 -0.572200 0.00000E+00
9 -0.415700 0.00000E+00
10 0.271900 0.00000E+00
11 -0.024900 0.00000E+00
12 0.084300 0.00000E+00
13 0.211700 0.00000E+00
14 0.035200 0.00000E+00
15 -0.654600 0.00000E+00
16 0.427500 0.00000E+00
17 0.597300 0.00000E+00
18 -0.567900 0.00000E+00
19 -0.382100 0.00000E+00
20 0.268100 0.00000E+00
21 -0.174700 0.00000E+00
22 0.106700 0.00000E+00
23 -0.209300 0.00000E+00
24 0.076400 0.00000E+00
25 0.773100 0.00000E+00
26 -0.805500 0.00000E+00
27 -0.847600 0.00000E+00
28 0.423800 0.00000E+00
29 0.000000 0.00000E+00
1ALA_N 1 -1 1 1 1 1
2SER 2 0 13 1 1 1
3ALA_C 3 1 24 1 1 1
3 3 0 0 0 0 0
34 29 54 93 0 74 157 0 0 0
spce OW 15 27 27 27 1
spce 2HW 16 28 28 28 2
spce 3HW 16 28 28 28 3
1 2 1 1
0.100000 1.00000E+06
1 3 1 2
0.100000 1.00000E+06
2 3 1 3
0.163333 1.00000E+06
spce HOH
5.220000
ALA_N N 1 1 1 1 1 1 1 1 1 0 0 1 1
ALA_N 2H 1 1 1 1 1 2 2 2 2 0 0 1 2
ALA_N 3H 1 1 1 1 1 2 2 2 2 0 0 1 3
ALA_N 4H 1 1 1 1 1 2 2 2 2 0 0 1 4
ALA_N CA 1 1 1 1 1 3 3 3 3 0 0 1 5
ALA_N HA 1 1 1 1 1 4 4 4 4 0 0 1 6
ALA_N CB 1 1 1 1 1 3 5 5 5 0 0 1 7
ALA_N 2HB 1 1 1 1 1 5 6 6 6 0 0 1 8
ALA_N 3HB 1 1 1 1 1 5 6 6 6 0 0 1 9
ALA_N 4HB 1 1 1 1 1 5 6 6 6 0 0 1 10
ALA_N C 1 1 1 1 1 6 7 7 7 0 0 1 11
ALA_N O 1 1 1 1 1 7 8 8 8 0 0 1 12
SER N 1 1 2 2 2 8 9 9 9 0 0 1 13
SER H 1 1 2 2 2 2 10 10 10 0 0 1 14
SER CA 1 1 2 2 2 3 11 11 11 0 0 1 15
SER HA 1 1 2 2 2 9 12 12 12 0 0 1 16
SER CB 1 1 2 2 2 10 29 29 29 0 0 1 17
SER 2HB 1 1 2 2 2 11 29 29 29 0 0 1 18
SER 3HB 1 1 2 2 2 11 29 29 29 0 0 1 19
SER OG 1 1 2 2 2 12 29 29 29 0 0 1 20
SER HG 1 1 2 2 2 13 29 29 29 0 0 1 21
SER C 1 1 2 2 2 6 17 17 17 0 0 1 22
SER O 1 1 2 2 2 7 18 18 18 0 0 1 23
ALA_C N 1 1 3 3 3 8 19 19 19 0 0 1 24
ALA_C H 1 1 3 3 3 2 20 20 20 0 0 1 25
ALA_C CA 1 1 3 3 3 3 21 21 21 0 0 1 26
ALA_C HA 1 1 3 3 3 9 22 22 22 0 0 1 27
ALA_C CB 1 1 3 3 3 3 23 23 23 0 0 1 28
ALA_C 2HB 1 1 3 3 3 5 24 24 24 0 0 1 29
ALA_C 3HB 1 1 3 3 3 5 24 24 24 0 0 1 30
ALA_C 4HB 1 1 3 3 3 5 24 24 24 0 0 1 31
ALA_C C 1 1 3 3 3 6 25 25 25 0 0 1 32
ALA_C O 1 1 3 3 3 14 26 26 26 0 0 1 33
ALA_C OXT 1 1 3 3 3 14 26 26 26 0 0 1 34
1 2 1 1
0.101000 3.63171E+05
1 3 1 2
0.101000 3.63171E+05
1 4 1 3
0.101000 3.63171E+05
1 5 0 4
0.147100 3.07106E+05
5 6 1 5
0.109000 2.84512E+05
5 7 0 6
0.152600 2.59408E+05
5 11 0 7
0.152200 2.65266E+05
7 8 1 8
0.109000 2.84512E+05
7 9 1 9
0.109000 2.84512E+05
7 10 1 10
0.109000 2.84512E+05
11 12 0 11
0.122900 4.76976E+05
11 13 0 12
0.133500 4.10032E+05
13 14 1 13
0.101000 3.63171E+05
13 15 0 14
0.144900 2.82002E+05
15 16 1 15
0.109000 2.84512E+05
15 17 0 16
0.152600 2.59408E+05
15 22 0 17
0.152200 2.65266E+05
22 23 0 18
0.122900 4.76976E+05
22 24 0 19
0.133500 4.10032E+05
24 25 1 20
0.101000 3.63171E+05
24 26 0 21
0.144900 2.82002E+05
26 27 1 22
0.109000 2.84512E+05
26 28 0 23
0.152600 2.59408E+05
26 32 0 24
0.152200 2.65266E+05
28 29 1 25
0.109000 2.84512E+05
28 30 1 26
0.109000 2.84512E+05
28 31 1 27
0.109000 2.84512E+05
32 33 0 28
0.125000 5.48941E+05
32 34 0 29
0.125000 5.48941E+05
2 1 3 0 1
1.911140 2.92880E+02
2 1 4 0 2
1.911140 2.92880E+02
2 1 5 0 3
1.911140 4.18400E+02
3 1 4 0 4
1.911140 2.92880E+02
3 1 5 0 5
1.911140 4.18400E+02
4 1 5 0 6
1.911140 4.18400E+02
1 5 6 0 7
1.911140 4.18400E+02
1 5 7 0 8
1.940810 6.69440E+02
1 5 11 0 9
1.940810 6.69440E+02
6 5 7 0 10
1.911140 4.18400E+02
6 5 11 0 11
1.911140 4.18400E+02
7 5 11 0 12
1.939060 5.27184E+02
5 7 8 0 13
1.911140 4.18400E+02
5 7 9 0 14
1.911140 4.18400E+02
5 7 10 0 15
1.911140 4.18400E+02
8 7 9 0 16
1.911140 2.92880E+02
8 7 10 0 17
1.911140 2.92880E+02
9 7 10 0 18
1.911140 2.92880E+02
5 11 12 0 19
2.101380 6.69440E+02
5 11 13 0 20
2.035050 5.85760E+02
12 11 13 0 21
2.145010 6.69440E+02
11 13 14 0 22
2.094400 4.18400E+02
11 13 15 0 23
2.127560 4.18400E+02
14 13 15 0 24
2.060190 4.18400E+02
13 15 16 0 25
1.911140 4.18400E+02
13 15 17 0 26
1.914630 6.69440E+02
13 15 22 0 27
1.921610 5.27184E+02
16 15 17 0 28
1.911140 4.18400E+02
16 15 22 0 29
1.911140 4.18400E+02
17 15 22 0 30
1.939060 5.27184E+02
15 17 18 0 31
1.911140 4.18400E+02
15 17 19 0 32
1.911140 4.18400E+02
15 17 20 0 33
1.911140 4.18400E+02
15 22 23 0 34
2.101380 6.69440E+02
15 22 24 0 35
2.035050 5.85760E+02
23 22 24 0 36
2.145010 6.69440E+02
22 24 25 0 37
2.094400 4.18400E+02
22 24 26 0 38
2.127560 4.18400E+02
25 24 26 0 39
2.060190 4.18400E+02
24 26 27 0 40
1.911140 4.18400E+02
24 26 28 0 41
1.914630 6.69440E+02
24 26 32 0 42
1.921610 5.27184E+02
27 26 28 0 43
1.911140 4.18400E+02
27 26 32 0 44
1.911140 4.18400E+02
28 26 32 0 45
1.939060 5.27184E+02
26 28 29 0 46
1.911140 4.18400E+02
26 28 30 0 47
1.911140 4.18400E+02
26 28 31 0 48
1.911140 4.18400E+02
29 28 30 0 49
1.911140 2.92880E+02
29 28 31 0 50
1.911140 2.92880E+02
30 28 31 0 51
1.911140 2.92880E+02
26 32 33 0 52
2.042040 5.85760E+02
26 32 34 0 53
2.042040 5.85760E+02
33 32 34 0 54
2.199110 6.69440E+02
2 1 5 6 0 1
3 0.000000 6.50844E-01
2 1 5 7 0 2
3 0.000000 6.50844E-01
2 1 5 11 0 3
3 0.000000 6.50844E-01
3 1 5 6 0 4
3 0.000000 6.50844E-01
3 1 5 7 0 5
3 0.000000 6.50844E-01
3 1 5 11 0 6
3 0.000000 6.50844E-01
4 1 5 6 0 7
3 0.000000 6.50844E-01
4 1 5 7 0 8
3 0.000000 6.50844E-01
4 1 5 11 0 9
3 0.000000 6.50844E-01
1 5 7 8 0 10
3 0.000000 6.50844E-01
1 5 7 9 0 11
3 0.000000 6.50844E-01
1 5 7 10 0 12
3 0.000000 6.50844E-01
6 5 7 8 0 13
3 0.000000 6.50844E-01
6 5 7 9 0 14
3 0.000000 6.50844E-01
6 5 7 10 0 15
3 0.000000 6.50844E-01
11 5 7 8 0 16
3 0.000000 6.50844E-01
11 5 7 9 0 17
3 0.000000 6.50844E-01
11 5 7 10 0 18
3 0.000000 6.50844E-01
1 5 11 12 0 19
2 0.000000 0.00000E+00
1 5 11 13 0 20
2 0.000000 0.00000E+00
6 5 11 12 0 21
2 0.000000 0.00000E+00
6 5 11 13 0 22
2 0.000000 0.00000E+00
7 5 11 12 0 23
2 0.000000 0.00000E+00
7 5 11 13 0 24
-4 0.000000 4.18400E-01
7 5 11 13 0 24
2 0.000000 2.92880E-01
5 11 13 14 0 25
2 3.141590 1.04600E+01
5 11 13 15 0 26
2 3.141590 1.04600E+01
12 11 13 14 0 27
-2 3.141590 1.04600E+01
12 11 13 14 0 27
1 0.000000 8.36800E+00
12 11 13 15 0 28
2 3.141590 1.04600E+01
11 13 15 16 0 29
2 0.000000 0.00000E+00
11 13 15 17 0 30
-4 3.141590 2.09200E+00
11 13 15 17 0 30
-3 3.141590 6.27600E-01
11 13 15 17 0 30
1 0.000000 2.21752E+00
11 13 15 22 0 31
-2 3.141590 3.55640E+00
11 13 15 22 0 31
1 0.000000 3.34720E+00
14 13 15 16 0 32
2 0.000000 0.00000E+00
14 13 15 17 0 33
2 0.000000 0.00000E+00
14 13 15 22 0 34
2 0.000000 0.00000E+00
13 15 17 18 0 35
3 0.000000 6.50844E-01
13 15 17 19 0 36
3 0.000000 6.50844E-01
13 15 17 20 0 37
3 0.000000 6.50844E-01
16 15 17 18 0 38
3 0.000000 6.50844E-01
16 15 17 19 0 39
3 0.000000 6.50844E-01
16 15 17 20 0 40
1 0.000000 1.04600E+00
22 15 17 18 0 41
3 0.000000 6.50844E-01
22 15 17 19 0 42
3 0.000000 6.50844E-01
22 15 17 20 0 43
3 0.000000 6.50844E-01
13 15 22 23 0 44
2 0.000000 0.00000E+00
13 15 22 24 0 45
-1 3.141590 7.11280E+00
13 15 22 24 0 45
2 3.141590 8.36800E+00
16 15 22 23 0 46
-1 0.000000 3.34720E+00
16 15 22 23 0 46
3 3.141590 3.34720E-01
16 15 22 24 0 47
2 0.000000 0.00000E+00
17 15 22 23 0 48
2 0.000000 0.00000E+00
17 15 22 24 0 49
-4 0.000000 4.18400E-01
17 15 22 24 0 49
2 0.000000 2.92880E-01
15 17 20 21 0 50
-3 0.000000 6.69440E-01
15 17 20 21 0 50
1 0.000000 1.04600E+00
15 22 24 25 0 51
2 3.141590 1.04600E+01
15 22 24 26 0 52
2 3.141590 1.04600E+01
23 22 24 25 0 53
-2 3.141590 1.04600E+01
23 22 24 25 0 53
1 0.000000 8.36800E+00
23 22 24 26 0 54
2 3.141590 1.04600E+01
22 24 26 27 0 55
2 0.000000 0.00000E+00
22 24 26 28 0 56
-4 3.141590 2.09200E+00
22 24 26 28 0 56
-3 3.141590 6.27600E-01
22 24 26 28 0 56
1 0.000000 2.21752E+00
22 24 26 32 0 57
-2 3.141590 3.55640E+00
22 24 26 32 0 57
1 0.000000 3.34720E+00
25 24 26 27 0 58
2 0.000000 0.00000E+00
25 24 26 28 0 59
2 0.000000 0.00000E+00
25 24 26 32 0 60
2 0.000000 0.00000E+00
24 26 28 29 0 61
3 0.000000 6.50844E-01
24 26 28 30 0 62
3 0.000000 6.50844E-01
24 26 28 31 0 63
3 0.000000 6.50844E-01
27 26 28 29 0 64
3 0.000000 6.50844E-01
27 26 28 30 0 65
3 0.000000 6.50844E-01
27 26 28 31 0 66
3 0.000000 6.50844E-01
32 26 28 29 0 67
3 0.000000 6.50844E-01
32 26 28 30 0 68
3 0.000000 6.50844E-01
32 26 28 31 0 69
3 0.000000 6.50844E-01
24 26 32 33 0 70
2 0.000000 0.00000E+00
24 26 32 34 0 71
2 0.000000 0.00000E+00
27 26 32 33 0 72
2 0.000000 0.00000E+00
27 26 32 34 0 73
2 0.000000 0.00000E+00
28 26 32 33 0 74
2 0.000000 0.00000E+00
28 26 32 34 0 75
2 0.000000 0.00000E+00
5 13 11 12 0 1
2 3.141590 4.39320E+01
15 11 13 14 0 2
2 -3.141590 4.60240E+00
15 24 22 23 0 3
2 3.141590 4.39320E+01
26 22 24 25 0 4
2 -3.141590 4.60240E+00
26 33 32 34 0 5
2 3.141590 4.39320E+01
1 1 1 1 1 2 2 2 3 3 3
4 4 4 5 5 6 6 6 6 6 7
7 8 9 10 11 11 11 12 12 13 13
13 13 13 14 14 14 15 15 16 16 16
16 16 17 17 18 19 20 22 22 22 23
23 24 24 24 24 24 25 25 25 27 27
27 27 27 28 28 29 30 31
8 9 10 12 13 6 7 11 6 7 11
6 7 11 14 15 8 9 10 12 13 12
13 11 11 11 16 17 22 14 15 18 19
20 23 24 16 17 22 25 26 18 19 20
23 24 23 24 22 22 22 27 28 32 25
26 29 30 31 33 34 27 28 32 29 30
31 33 34 33 34 32 32 32
1 1 1 1 1 1 1 1 1 1 1
1 2 2 2 2 2 2 3 3 3 3
3 4 4 4 4 5 5 5 5 5 5
5 5 5 5 6 6 6 6 6 6 6
7 7 7 7 7 7 8 8 8 9 9
10 11 11 11 11 11 11 11 12 12 12
13 13 13 13 13 13 13 13 13 13 14
14 14 14 15 15 15 15 15 15 15 15
15 15 16 16 16 16 16 16 16 17 17
17 18 19 20 22 22 22 22 22 22 22
23 23 23 24 24 24 24 24 24 24 24
24 24 25 25 25 25 26 26 26 26 26
26 26 26 27 27 27 27 27 27 27 28
28 28 28 28 28 29 29 29 30 30 31
32 32 33
2 3 4 5 6 7 8 9 10 11 12
13 3 4 5 6 7 11 4 5 6 7
11 5 6 7 11 6 7 8 9 10 11
12 13 14 15 7 8 9 10 11 12 13
8 9 10 11 12 13 9 10 11 10 11
11 12 13 14 15 16 17 22 13 14 15
14 15 16 17 18 19 20 22 23 24 15
16 17 22 16 17 18 19 20 22 23 24
25 26 17 18 19 20 22 23 24 22 23
24 22 22 22 23 24 25 26 27 28 32
24 25 26 25 26 27 28 29 30 31 32
33 34 26 27 28 32 27 28 29 30 31
32 33 34 28 29 30 31 32 33 34 29
30 31 32 33 34 30 31 32 31 32 32
33 34 34

1767
QA/tests/qmmm_rename/asa_qmmm.rst Normal file
View file

File diff suppressed because it is too large Load diff

1767
QA/tests/qmmm_rename/asa_ref.rst Normal file
View file

File diff suppressed because it is too large Load diff

2
QA/tests/qmmm_rename/name.dat Normal file
View file

@ -0,0 +1,2 @@
C1 17
OX 20

0
QA/tests/qmmm_rename/qmmm Normal file
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58
QA/tests/qmmm_rename/qmmm_rename.nw Normal file
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@ -0,0 +1,58 @@
echo
memory total 800 Mb
start asa
#prepare
# system asa_ref
# source asa.pdb
# new_top new_seq
# new_rst
# modify atom 2:_CB quantum
# modify atom 2:2HB quantum
# modify atom 2:3HB quantum
# modify atom 2:_OG quantum
# modify atom 2:_HG quantum
# center
# orient
# solvate
# fix segments beyond 0.5 2:_OG
# update lists
# ignore
# write asa_ref.rst
# write asa_ref.pdb # Write out PDB file to check structure
#end
#task prepare
#
#----------------------------------------
# this can be replaced by
# task shell "cp asa_ref.rst asa_qmmm.rst"
#-----------------------------------------
prepare
read asa_ref.rst
write asa_qmmm.rst
end
task prepare
md
system asa_qmmm
cells 2 2 2
end
basis "ao basis"
* library "6-31G*"
C1 library "6-311++G**"
end
dft
print low
iterations 500
end
qmmm
rename name.dat
end
task qmmm dft energy

530
QA/tests/qmmm_rename/qmmm_rename.out Normal file
View file

@ -0,0 +1,530 @@
refund: UserID = marat
refund: SLURM Job ID = 1033237
refund: Number of nodes = 4
refund: Number of cores per node = 16
refund: Number of cores = 64
refund: Amount of time requested = 30
refund: Directory = /home/marat/codes/nwchem-dev/QA/tests/qmmm_rename-save
Processor list
g[0-3]
argument 1 = /home/marat/codes/nwchem-dev/QA/tests/qmmm_rename-save/qmmm_opt0.nw
============================== echo of input deck ==============================
echo
memory total 800 Mb
start asa
#prepare
# system asa_ref
# source asa.pdb
# new_top new_seq
# new_rst
# modify atom 2:_CB quantum
# modify atom 2:2HB quantum
# modify atom 2:3HB quantum
# modify atom 2:_OG quantum
# modify atom 2:_HG quantum
# center
# orient
# solvate
# fix segments beyond 0.5 2:_OG
# update lists
# ignore
# write asa_ref.rst
# write asa_ref.pdb # Write out PDB file to check structure
#end
#task prepare
#
#----------------------------------------
# this can be replaced by
# task shell "cp asa_ref.rst asa_qmmm.rst"
#-----------------------------------------
prepare
read asa_ref.rst
write asa_qmmm.rst
end
task prepare
md
system asa_qmmm
cells 2 2 2
end
basis "ao basis"
* library "6-31G*"
C1 library "6-311++G**"
end
dft
print low
iterations 500
end
qmmm
rename name.dat
end
task qmmm dft energy
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.3
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2013
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = g0
program = /scratch/nwchem
date = Thu Feb 6 15:11:07 2014
compiled = Thu_Feb_06_15:10:30_2014
source = /home/marat/codes/nwchem-dev
nwchem branch = Development
nwchem revision = 25198
ga revision = 10467
input = /home/marat/codes/nwchem-dev/QA/tests/qmmm_rename-save/qmmm_opt0.nw
prefix = asa.
data base = ./asa.db
status = startup
nproc = 64
time left = -1s
Memory information
------------------
heap = 26214401 doubles = 200.0 Mbytes
stack = 26214401 doubles = 200.0 Mbytes
global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack)
total = 104857602 doubles = 800.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
Prepare Module
--------------
Force field amber
Directories used for fragment and segment files
/home/marat/codes/nwchem/src/data/amber_s/
/home/marat/codes/nwchem/src/data/amber_q/
/home/marat/codes/nwchem/src/data/amber_x/
/home/marat/codes/nwchem/src/data/amber_u/
./
Parameter files used to resolve force field parameters
/home/marat/codes/nwchem/src/data/amber_s/amber.par
/home/marat/codes/nwchem/src/data/amber_q/amber.par
/home/marat/codes/nwchem/src/data/amber_x/amber.par
/home/marat/codes/nwchem/src/data/amber_u/amber.par
./amber.par
Using existing topology asa.top
Topology asa.top
Restart generation using command file directives
Read restart asa_ref.rst
Created restart asa_qmmm.rst
Task times cpu: 0.0s wall: 0.0s
NWChem Input Module
-------------------
library name resolved from: environment
library file name is: <
/home/scicons/felicia/apps/nwchem/nwchem-6.3/src/basis/libraries/>
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C1 6-311++G** 10 23 5s4p1d
* 6-31G* on all atoms
in qmmm_input:
out of qmmm_input:
****************************************************
* NWChem QM/MM Interface Module *
* *
* Developed Marat Valiev 2004 *
****************************************************
QM/MM Interface Parameters
--------------------------
operation task:operation energy
reference energy qmmm:uqmatm 0.000000 <--- Warning zero value is not advisable !!!
bqzone radius qmmm:bqzone 9.000000
excluded bq's qmmm:bq_exclude none
link atom type qmmm:linkatm hydrogens
optimization method qmmm:optimization bfgs
ecp on link atoms qmmm:link_ecp auto
interface api qmmm:interface qm
------------------------------------------------------
number of quantum atoms 5
Total number of Bq charges 362
Number of solute Bq charges 29
Number of solvent Bq charges 333
Total Bq charge: -5.500000000000038E-002
Loading custom atom names from name.dat
----------------------------------------
6
C1 0.886894 1.685381 -0.084112 17
H 1.896658 1.241348 -0.097263 18
H 0.702993 2.180159 -1.045539 19
OX 0.904933 2.735151 0.874459 20
H 0.000000 2.992744 1.044729 21
H_L 0.143504 0.878161 0.065495 15
Total number of active Bq charges 41
frozen_density,esp F F
Loading custom atom names from name.dat
----------------------------------------
6
C1 0.886894 1.685381 -0.084112 17
H 1.896658 1.241348 -0.097263 18
H 0.702993 2.180159 -1.045539 19
OX 0.904933 2.735151 0.874459 20
H 0.000000 2.992744 1.044729 21
H_L 0.143504 0.878161 0.065495 15
NWChem DFT Module
-----------------
Basis "ao basis" -> "ao basis" (cartesian)
-----
C1 (Carbon)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 6.26000000E-01 1.000000
11 S 3.04752490E+03 0.001835
11 S 4.57369510E+02 0.014037
11 S 1.03948690E+02 0.068843
11 S 2.92101550E+01 0.232184
11 S 9.28666300E+00 0.467941
11 S 3.16392700E+00 0.362312
12 S 7.86827240E+00 -0.119332
12 S 1.88128850E+00 -0.160854
12 S 5.44249300E-01 1.143456
13 P 7.86827240E+00 0.068999
13 P 1.88128850E+00 0.316424
13 P 5.44249300E-01 0.744308
14 S 1.68714400E-01 1.000000
15 P 1.68714400E-01 1.000000
16 D 8.00000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
OX (Oxygen)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.48467170E+03 0.001831
1 S 8.25234950E+02 0.013950
1 S 1.88046960E+02 0.068445
1 S 5.29645000E+01 0.232714
1 S 1.68975700E+01 0.470193
1 S 5.79963530E+00 0.358521
2 S 1.55396160E+01 -0.110778
2 S 3.59993360E+00 -0.148026
2 S 1.01376180E+00 1.130767
3 P 1.55396160E+01 0.070874
3 P 3.59993360E+00 0.339753
3 P 1.01376180E+00 0.727159
4 S 2.70005800E-01 1.000000
5 P 2.70005800E-01 1.000000
6 D 8.00000000E-01 1.000000
H_L (Hydrogen)
--------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C1 modified:6-311++G** 16 38 8s6p2d
H 6-31G* 2 2 2s
OX 6-31G* 6 15 3s2p1d
H_L 6-31G* 2 2 2s
Caching 1-el integrals
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.82525E-06
Largest S eigenvalue : 5.82525E-06
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Time after variat. SCF: 0.8
Time prior to 1st pass: 0.8
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Resetting Diis
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Total DFT energy = -114.795251273854
One electron energy = -236.916526521550
Coulomb energy = 96.229051732272
Exchange-Corr. energy = -14.506596776394
Nuclear repulsion energy = 40.398820291818
Numeric. integr. density = 18.000000044681
Total iterative time = 0.8s
Nuclear repulsion energy = 40.2316466749587
Bq nuclear interaction energy = 0.167173616859156
Bq nuclear interaction energy = 0.167173616859154
------------------------------------------------------------------------
QM/MM Energy
------------------------------------------------------------------------
quantum energy -114.795251274 (-.301395E+06 kjoule/mol)
quantum energy adjusted -114.795251274 (-.301395E+06 kjoule/mol)
quantum energy internal -114.783648488 (-.301364E+06 kjoule/mol)
Bq-nuclear energy 0.167173617 (0.438914E+03 kjoule/mol)
Bq-electron energy -0.178776403 (-.469377E+03 kjoule/mol)
classical energy 0.735231966 (0.193035E+04 kjoule/mol)
total qmmm energy -114.060019308 (-.299465E+06 kjoule/mol)
------------------------------------------------------------------------
Task times cpu: 1.2s wall: 13.5s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 297 297 2716 1474 490 0 0 44
number of processes/call 3.66e+00 1.76e+00 7.56e+00 0.00e+00 0.00e+00
bytes total: 1.37e+07 3.57e+06 5.10e+06 0.00e+00 0.00e+00 3.52e+02
bytes remote: 8.10e+06 1.08e+06 3.54e+06 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 466768 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 59 131
current total bytes 0 0
maximum total bytes 210956936 393755376
maximum total K-bytes 210957 393756
maximum total M-bytes 211 394
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS & CONTRIBUTORS
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E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,J. Mullin,
P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long,
B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann,
G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong,
Z. Zhang.
Total times cpu: 1.7s wall: 21.4s