DALTON2016.2 Has Been Successfully Built on macOS High Sierra 10.13.2
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- Posts: 290
- Joined: 24 Sep 2014, 08:36
- First name(s): yan
- Last name(s): xiong
- Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
- Country: China
DALTON2016.2 Has Been Successfully Built on macOS High Sierra 10.13.2
DALTON2016.2 has been successfully built on macOS High Sierra 10.13.2 with gcc 7.2.0, mpich 3.2.1, and cmake 3.10.1 installed, and all the tests except energy_lucita_gasci and prop_exci_aorpa_sing can pass using ctest -j4.
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- Posts: 290
- Joined: 24 Sep 2014, 08:36
- First name(s): yan
- Last name(s): xiong
- Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
- Country: China
Re: DALTON2016.2 Has Been Successfully Built on macOS High Sierra 10.13.2
I have checked the two test file clips and found actually it seemed that they had passed and produced results
energy_lucita_gasci
...
**************************************************
Analysis of leading coefficients for ROOT = 2
**************************************************
...
Total weight and number of SD's (> 10^{-11}):
=====================================================
N Weight Acc. Weight Occupation
=====================================================
3172 0.00092124 0.00092124 5 1 2
126 0.00050340 0.00142463 6 0 2
6528 0.00508098 0.00650561 5 2 1
486 0.00733095 0.01383656 6 1 1
16 0.01889907 0.03273563 7 0 1
3752 0.02761393 0.06034956 5 3 0
366 0.01820767 0.07855723 6 2 0
20 0.92144272 0.99999995 7 1 0
LUCITA run, task-id = "standard ci " finished with no errors.
CPU and wall time for LUCITA CI : 6.297 13.452
Total CPU time used in SIRIUS : 6.49 seconds
Total wall time used in SIRIUS : 14.43 seconds
Date and time (Darwin) : Sat Jan 13 20:23:58 2018
Host name :
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
Total CPU time used in DALTON: 6.66 seconds
Total wall time used in DALTON: 14.62 seconds
Date and time (Darwin) : Sat Jan 13 20:23:58 2018
Host name : ;
prop_exci_aorpa_sing
...
Change in <R**2> from ground to excited state (au)
--------------------------------------------------
Sym. State Freq. (eV) <X**2> <Y**2> <Z**2> <R**2>
-----------------------------------------------------------
1 1 17.0551 0.187 1.629 0.408 2.225
1 2 29.3048 -0.005 0.442 0.443 0.880
1 3 39.9283 0.040 1.529 0.898 2.468
1 4 530.3951 0.566 2.361 1.560 4.488
2 1 17.6301 -0.317 2.129 1.309 3.121
3 1 19.6289 0.053 1.366 0.156 1.574
3 2 22.5802 0.127 0.617 0.643 1.387
3 3 41.6099 -0.122 1.506 0.581 1.965
3 4 531.9038 0.403 2.269 1.202 3.874
Interatomic separations (in Angstrom):
--------------------------------------
O H _1 H _2
------ ------ ------
O : 0.000000
H _1: 0.958391 0.000000
H _2: 0.958391 1.515066 0.000000
Max interatomic separation is 1.5151 Angstrom ( 2.8631 Bohr)
between atoms 3 and 2, "H _2" and "H _1".
Min HX interatomic separation is 0.9584 Angstrom ( 1.8111 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H _1 O 0.958391
bond distance: H _2 O 0.958391
Bond angles (degrees):
----------------------
atom 1 atom 2 atom 3 angle
------ ------ ------ -----
bond angle: H _1 O H _2 104.450
CPU time statistics for ABACUS
------------------------------
Total CPU time used in ABACUS: 0.43 seconds
Total wall time used in ABACUS: 2.20 seconds
.-------------------------------------------.
| End of Static Property Section (ABACUS) - |
`-------------------------------------------'
Total CPU time used in DALTON: 0.48 seconds
Total wall time used in DALTON: 2.32 seconds
Date and time (Darwin) : Sat Jan 13 20:28:40 2018
Host name :
energy_lucita_gasci
...
**************************************************
Analysis of leading coefficients for ROOT = 2
**************************************************
...
Total weight and number of SD's (> 10^{-11}):
=====================================================
N Weight Acc. Weight Occupation
=====================================================
3172 0.00092124 0.00092124 5 1 2
126 0.00050340 0.00142463 6 0 2
6528 0.00508098 0.00650561 5 2 1
486 0.00733095 0.01383656 6 1 1
16 0.01889907 0.03273563 7 0 1
3752 0.02761393 0.06034956 5 3 0
366 0.01820767 0.07855723 6 2 0
20 0.92144272 0.99999995 7 1 0
LUCITA run, task-id = "standard ci " finished with no errors.
CPU and wall time for LUCITA CI : 6.297 13.452
Total CPU time used in SIRIUS : 6.49 seconds
Total wall time used in SIRIUS : 14.43 seconds
Date and time (Darwin) : Sat Jan 13 20:23:58 2018
Host name :
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
Total CPU time used in DALTON: 6.66 seconds
Total wall time used in DALTON: 14.62 seconds
Date and time (Darwin) : Sat Jan 13 20:23:58 2018
Host name : ;
prop_exci_aorpa_sing
...
Change in <R**2> from ground to excited state (au)
--------------------------------------------------
Sym. State Freq. (eV) <X**2> <Y**2> <Z**2> <R**2>
-----------------------------------------------------------
1 1 17.0551 0.187 1.629 0.408 2.225
1 2 29.3048 -0.005 0.442 0.443 0.880
1 3 39.9283 0.040 1.529 0.898 2.468
1 4 530.3951 0.566 2.361 1.560 4.488
2 1 17.6301 -0.317 2.129 1.309 3.121
3 1 19.6289 0.053 1.366 0.156 1.574
3 2 22.5802 0.127 0.617 0.643 1.387
3 3 41.6099 -0.122 1.506 0.581 1.965
3 4 531.9038 0.403 2.269 1.202 3.874
Interatomic separations (in Angstrom):
--------------------------------------
O H _1 H _2
------ ------ ------
O : 0.000000
H _1: 0.958391 0.000000
H _2: 0.958391 1.515066 0.000000
Max interatomic separation is 1.5151 Angstrom ( 2.8631 Bohr)
between atoms 3 and 2, "H _2" and "H _1".
Min HX interatomic separation is 0.9584 Angstrom ( 1.8111 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H _1 O 0.958391
bond distance: H _2 O 0.958391
Bond angles (degrees):
----------------------
atom 1 atom 2 atom 3 angle
------ ------ ------ -----
bond angle: H _1 O H _2 104.450
CPU time statistics for ABACUS
------------------------------
Total CPU time used in ABACUS: 0.43 seconds
Total wall time used in ABACUS: 2.20 seconds
.-------------------------------------------.
| End of Static Property Section (ABACUS) - |
`-------------------------------------------'
Total CPU time used in DALTON: 0.48 seconds
Total wall time used in DALTON: 2.32 seconds
Date and time (Darwin) : Sat Jan 13 20:28:40 2018
Host name :
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