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add unittest for pppm/tip4p with kspace_modify diff ad and fix related bug in pppm/tip4p/omp

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Axel Kohlmeyer
2020-08-06 14:42:15 -04:00
parent 89694d3f8e
commit e777454888
3 changed files with 94 additions and 4 deletions
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91
unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml Normal file
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@ -0,0 +1,91 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 23:55:16 202
epsilon: 2e-13
prerequisites: ! |
atom full
pair tip4p/long
kspace pppm/tip4p
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
pair_modify compute no
kspace_style pppm/tip4p 1.0e-6
kspace_modify gewald 0.3
kspace_modify diff ad
input_file: in.fourmol
pair_style: tip4p/long 5 2 5 1 0.15 10.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
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
1 -5.0609973696724209e-01 6.3417678632279470e-02 2.0370309301949294e-01
2 2.1108912197365223e-01 -2.6860872989962176e-01 -1.0259915019864176e-01
3 -3.1999170523463502e-02 -8.5810126725330733e-03 1.9053716562649370e-02
4 1.6015922131064808e-01 2.0043011110608477e-02 -6.9102322253337470e-02
5 1.4369083372441679e-01 6.8657422619907760e-02 -4.1996598412535079e-02
6 4.5021875316559007e-01 4.3405524027865033e-01 -6.5927420995352248e-01
7 -2.6428890757314655e-01 -4.1582626198235578e-01 3.6692014025967074e-01
8 1.1786941545585178e-02 -6.6522481048377391e-01 3.6444042030519974e-01
9 7.1516985810502295e-02 3.4486254140481082e-01 8.5718416595095201e-03
10 -7.2928378426283177e-02 1.2460692593056817e-01 -2.0588668289567021e-02
11 -1.0862522812185589e-01 1.7071709146751679e-01 -5.0793280888718748e-02
12 4.8638282063181637e-01 -4.8014885038496141e-01 8.6590738427800421e-02
13 -1.5505320474685988e-01 1.3671530076588628e-01 2.3592411812240186e-03
14 -1.7699392022831739e-01 1.4730256625069910e-01 -5.8529346772700280e-03
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16 -4.8967646514916641e-01 5.2897029885123636e-01 5.3523798799413058e-01
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19 -2.6546764665252903e-01 -7.9402375943036785e-01 8.2519011843178069e-01
20 -4.0033733824598006e-01 -7.3110699881668950e-01 7.7264666948712701e-01
21 2.7222781110249972e-01 2.3607050917531791e-01 -4.3888557949981372e-01
22 -1.5293680591103528e-01 1.6920020978049774e-02 2.4538809960500610e-01
23 -1.6410241927694583e-01 -1.6108568919717309e-01 2.0037855975747618e-01
24 1.6316129541372582e-01 1.0184180991487066e+00 -3.8152374260882818e-03
25 9.7468571318119493e-02 -3.5996040698800125e-01 8.8572257829386034e-02
26 -2.5581220860794185e-01 -6.1930198380768031e-01 -5.9414907731894548e-02
27 -5.8399922613152733e-01 8.8707349042340389e-01 -5.8766403778523779e-01
28 4.3689370345937567e-01 -5.0300321110150226e-01 3.5872126584384134e-01
29 2.2147107722307835e-01 -4.2408403638669800e-01 2.5428723560307276e-01
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 -4.9169914613431592e-01 6.7997920050194199e-02 2.2623383672643488e-01
2 1.9662077507733330e-01 -2.7643487674976808e-01 -1.1684697891775864e-01
3 -3.1731808112435901e-02 -8.3304467631378151e-03 2.0089145948949262e-02
4 1.6104256598384725e-01 1.8736491742620355e-02 -7.2828493400390035e-02
5 1.4164863206476919e-01 6.8101211822455932e-02 -4.6617939788228396e-02
6 4.4555180488673507e-01 4.2756820712442201e-01 -6.9051991352770647e-01
7 -2.6492445079748889e-01 -4.1938040663052750e-01 3.8898802880061778e-01
8 2.1613052018595914e-02 -6.6125343076589438e-01 3.9535515818401795e-01
9 6.3266560453393808e-02 3.3967763982182431e-01 -9.5405421432656901e-03
10 -7.4149413409406881e-02 1.2528101465822972e-01 -2.4756438866316968e-02
11 -1.0999128327485538e-01 1.7375463770673932e-01 -5.4513824426925657e-02
12 4.9105980405634592e-01 -4.7895221606618338e-01 1.0428130468315985e-01
13 -1.5654729035965687e-01 1.3679823195043586e-01 -2.7177477266231722e-03
14 -1.7832005880591525e-01 1.4827465594000525e-01 -1.0223721243510290e-02
15 -1.4827914754362725e-01 1.0003606409278655e-01 -3.4640011105472331e-02
16 -4.9694811561602409e-01 5.3352592094875484e-01 5.1675075189553876e-01
17 3.0344155004672346e-01 -4.4468039569325313e-01 -7.6316001514770304e-01
18 7.9522259349682634e-01 1.6337008746217103e+00 -1.4279063400181227e+00
19 -2.7724473510685060e-01 -8.1007831068691605e-01 8.0594909755393818e-01
20 -4.2626319819918906e-01 -7.5982091335740598e-01 7.4594860012079511e-01
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29 2.2367504724476936e-01 -4.2400542238164074e-01 2.3923458695079153e-01
...