DALTON2016.2 Has Been Successfully Built on macOS High Sierra 10.13.2

Problems with Dalton installation? Find answers or ask for help here
Post Reply
xiongyan21
Posts: 125
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

Post by xiongyan21 » 15 Jan 2018, 15:12

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.

xiongyan21
Posts: 125
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

Post by xiongyan21 » 09 Feb 2018, 13:52

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 :

Post Reply

Who is online

Users browsing this forum: No registered users and 2 guests