Merge pull request #3576 from ndtrung81/dielectric-updates
Updates to the DIELECTRIC package
This commit is contained in:
Axel Kohlmeyer
@ -1,6 +1,6 @@
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---
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lammps_version: 2 Jun 2022
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date_generated: Sun Jun 5 11:47:58 2022
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lammps_version: 22 Dec 2022
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date_generated: Sun Jan 8 14:06:48 2023
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epsilon: 1.5e-13
|
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skip_tests:
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prerequisites: ! |
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@ -23,67 +23,67 @@ init_coul: 0
|
||||
init_stress: ! |2-
|
||||
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|
||||
init_forces: ! |2
|
||||
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|
||||
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||||
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run_vdwl: 0
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run_coul: 0
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run_stress: ! |2-
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run_forces: ! |2
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|
||||
...
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@ -1,7 +1,7 @@
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---
|
||||
lammps_version: 2 Jun 2022
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lammps_version: 22 Dec 2022
|
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tags: slow
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date_generated: Sun Jun 5 11:47:58 2022
|
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date_generated: Sun Jan 8 14:06:49 2023
|
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epsilon: 2.5e-13
|
||||
skip_tests: intel
|
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prerequisites: ! |
|
||||
@ -34,67 +34,67 @@ init_coul: 0
|
||||
init_stress: ! |2-
|
||||
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
init_forces: ! |2
|
||||
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|
||||
26 -3.8910412828591224e-03 -1.6968379488344357e-02 1.3010339808255957e-03
|
||||
27 -1.5014639958520915e-02 2.8778190147924231e-02 -1.6304337765055573e-02
|
||||
28 9.9536295161445250e-03 -1.5982701867618014e-02 9.4090685576554995e-03
|
||||
29 7.2008824817774543e-03 -1.4056009482565078e-02 7.7106670584060595e-03
|
||||
run_vdwl: 0
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_forces: ! |2
|
||||
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
1 -9.0991065994639846e-03 1.4535750492104861e-03 3.8217957245221270e-03
|
||||
2 3.7489325156386984e-03 -4.8769311623033090e-03 -2.3604975864010302e-03
|
||||
3 -6.0001553006534965e-04 -1.6144187873488151e-04 3.4982440017513830e-04
|
||||
4 2.8424883809995676e-03 4.9795877852022675e-04 -1.3625138311279131e-03
|
||||
5 2.7913227296444891e-03 1.3111481937246542e-03 -6.7172814410274863e-04
|
||||
6 9.8296998153309476e-03 7.2663180983279533e-03 -1.1771445504611623e-02
|
||||
7 -5.9594475967707497e-03 -7.0000828437108455e-03 6.8592323866196077e-03
|
||||
8 -2.4207569182026468e-03 -1.0751853186430514e-02 5.9552517741290291e-03
|
||||
9 3.1435054964006007e-03 5.5683293372686578e-03 8.1787001068474329e-04
|
||||
10 -9.0276632005639463e-04 1.9309601881084811e-03 -2.5191931983487042e-04
|
||||
11 -1.4762793586003183e-03 2.6368857130867926e-03 -6.8637341481350104e-04
|
||||
12 7.9792853590517701e-03 -7.4273234202696155e-03 6.1909389673923422e-04
|
||||
13 -2.7200609199609506e-03 2.0222931599477288e-03 4.6025076840837842e-04
|
||||
14 -2.9975714842595757e-03 2.3795677147271693e-03 1.7070935034618187e-04
|
||||
15 -2.4035803890593327e-03 1.4872986431882908e-03 -2.5521007706313665e-04
|
||||
16 -5.9958239437963873e-03 7.5593948903379454e-03 9.1879038237176434e-03
|
||||
17 2.3532867821412715e-03 -7.1720854721499779e-03 -1.3623031991652995e-02
|
||||
18 1.2802728849711620e-02 2.7043356451850818e-02 -2.4076055049592836e-02
|
||||
19 -4.5427582713879946e-03 -1.3516544861853890e-02 1.3373151256499361e-02
|
||||
20 -6.9019406524318157e-03 -1.2311361735980344e-02 1.2672469255604397e-02
|
||||
21 9.0894838284619490e-03 9.3219704340619085e-03 -2.0122780448886900e-02
|
||||
22 -5.1565421781962365e-03 -2.0809952855138998e-03 1.0100250978387133e-02
|
||||
23 -5.0325884857908955e-03 -5.0452106679046201e-03 9.6179958286591281e-03
|
||||
24 1.1857944847112256e-03 3.0266030255059431e-02 -4.8310785851609058e-03
|
||||
25 2.1989851701805347e-03 -1.2218856194106672e-02 3.9166848091745530e-03
|
||||
26 -3.8946116887646418e-03 -1.6925708327337474e-02 1.2834628694644208e-03
|
||||
27 -1.5033949860253316e-02 2.8774217256229383e-02 -1.6224064740787608e-02
|
||||
28 9.9633496453770745e-03 -1.5974432317747287e-02 9.3651772703528761e-03
|
||||
29 7.2089371394108469e-03 -1.4056476809606566e-02 7.6655742905521115e-03
|
||||
...
|
||||
|
||||
Reference in New Issue
Block a user