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add unit tests for fix efield/tip4p

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This commit is contained in:
Axel Kohlmeyer
2023-03-11 18:43:46 -05:00
parent 91aae79fdc
commit 251fac2c60
2 changed files with 175 additions and 0 deletions
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85
unittest/force-styles/tests/fix-timestep-efield_tip4p_const.yaml Normal file
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---
lammps_version: 8 Feb 2023
date_generated: Sat Mar 11 18:36:57 2023
epsilon: 2e-13
skip_tests:
prerequisites: ! |
atom full
fix efield/tip4p
pair tip4p/cut
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
pair_style tip4p/cut 5 2 5 1 0.15 8
pair_coeff * *
set mol 1*3 type 1
pair_modify compute off
fix move all nve
fix test all efield/tip4p 0.0 -0.1 0.1
input_file: in.fourmol
natoms: 29
global_scalar: 4.491995770754199
global_vector: ! |-
3 0 3.3306690738754696e-16 -3.3306690738754696e-16
run_pos: ! |2
1 -2.7552415093234162e-01 2.4719487659017276e+00 -1.7659260155592149e-01
2 3.0667295195551686e-01 2.9595207006091298e+00 -8.4948873046248308e-01
3 -6.9501841828317501e-01 1.2527375852468967e+00 -6.1999248956326514e-01
4 -1.5797583064222933e+00 1.4872506539147059e+00 -1.2557393847172438e+00
5 -9.0059081341694203e-01 9.3371332191055079e-01 4.0123828894262992e-01
6 2.9466004201322965e-01 2.3098154203185278e-01 -1.2847818233212565e+00
7 3.3883194064643740e-01 -9.4939443955616154e-03 -2.4648068462973325e+00
8 1.1652661823392052e+00 -4.8788892293481145e-01 -6.7051084726427845e-01
9 1.3792181599117415e+00 -2.5785144806547511e-01 2.7127116166812570e-01
10 2.0205755944752375e+00 -1.4248083043774298e+00 -9.7168038781705335e-01
11 1.7908052895357973e+00 -1.9906451925361470e+00 -1.8892937481668459e+00
12 3.0048165232344948e+00 -4.9103749217400644e-01 -1.6223692885574461e+00
13 4.0522477613596308e+00 -8.9351481123719190e-01 -1.6399777605636197e+00
14 2.6043344097441490e+00 -4.1669249548232629e-01 -2.6631499467387134e+00
15 2.9678538772616037e+00 5.5587250140887356e-01 -1.2363630117859896e+00
16 2.6503290482597039e+00 -2.3948066095776737e+00 3.7940961923343369e-02
17 2.2332493442069845e+00 -2.1021976986931690e+00 1.1486155813700776e+00
18 2.1368656301495856e+00 3.0159850430539912e+00 -3.5184857372030947e+00
19 1.5342191259863922e+00 2.6247080014171758e+00 -4.2375259746262710e+00
20 2.7733620959877663e+00 3.6930851299036145e+00 -3.9339459598190301e+00
21 4.9045879801671548e+00 -4.0745123882892225e+00 -3.6229125886346081e+00
22 4.3617321654820183e+00 -4.2118993857238047e+00 -4.4557088010084982e+00
23 5.7381475002461277e+00 -3.5857943422556979e+00 -3.8747045101649773e+00
24 2.0686006913404285e+00 3.1531330464503946e+00 3.1540340249574279e+00
25 1.3094870938232261e+00 3.2656011662469178e+00 2.5154941909251844e+00
26 2.5772659745607247e+00 4.0054947408934565e+00 3.2209131657742485e+00
27 -1.9615465740567124e+00 -4.3544512503622474e+00 2.1090363824362317e+00
28 -2.7415808583638364e+00 -4.0226893662371292e+00 1.5870458306784345e+00
29 -1.3167312777782281e+00 -3.6011902209042037e+00 2.2737597954628499e+00
run_vel: ! |2
1 3.5866086122019378e-03 -1.2154347473708673e-03 -4.2392200362722891e-03
2 2.0082524022385501e-03 3.3511787841678979e-03 3.7688429839581980e-03
3 6.2192542069958688e-04 6.9301276762936742e-03 2.5708729584915588e-03
4 -1.6431765497648366e-03 -2.9960364454768916e-03 -2.8741662319631094e-03
5 -4.3853806891633691e-03 -2.6901128825407325e-03 -1.1121197568886760e-03
6 8.7148031038297540e-04 2.4954313330053800e-03 -1.2309066226600864e-03
7 -1.2568415210119106e-03 4.0807509738615430e-04 -6.9712338524110520e-04
8 6.8689620421805110e-04 -3.2780884533380726e-03 5.8272396977482131e-03
9 2.3640248488616234e-04 -1.5224658663571485e-03 1.4175297300497880e-03
10 1.6082301926220160e-03 2.9963750033118689e-03 -4.0623208158007441e-03
11 -1.7960053899953208e-03 -1.9848960612000211e-03 -2.2845602155362049e-03
12 7.1704667350825442e-04 -1.1633952760482067e-03 -2.2137502152034124e-03
13 3.4262167231009551e-03 4.2909145176285319e-03 -7.4448972505535764e-04
14 1.1671343597943564e-03 -4.6984783616368505e-03 -3.7471832948834287e-03
15 -3.4509552609576417e-03 -4.2688014665352289e-03 4.1647084114789104e-03
16 -1.2920232746597238e-03 1.3898109477904978e-03 3.4080654373162835e-03
17 1.5549230284425913e-03 -2.4052541544723738e-04 -1.3250375236016142e-03
18 -8.8068025374161475e-04 -7.0649672396011162e-04 -1.9975231159692470e-03
19 -2.1408231218136301e-05 -3.2882182579271491e-03 5.3923401875054571e-03
20 4.3713031453335733e-03 4.5512662640716187e-03 2.3532301247409359e-03
21 -9.2462567997913224e-04 4.1213962901802100e-04 -1.0839649018049458e-03
22 -3.7082492847362717e-03 -3.5677336805362207e-03 5.5992552065310119e-03
23 5.1261812506730889e-04 -4.8292196668287962e-03 4.4061275828068932e-03
24 -8.5477751371944852e-06 7.2834656439669328e-04 -8.2723276308350297e-04
25 4.9711072680197884e-03 -5.2985686094745897e-03 3.3843456016457627e-03
26 -1.4738757253221410e-03 -3.2290060494108487e-03 4.0272837484112388e-03
27 7.3001515368261834e-05 7.6655436532142407e-04 -5.3634821214295335e-04
28 -7.6962825083727625e-04 -1.0470804470619696e-03 1.9904866134623045e-03
29 -3.3162166593954292e-03 -1.5880017630017177e-03 2.8796190980974416e-03
...

90
unittest/force-styles/tests/fix-timestep-efield_tip4p_variable.yaml Normal file
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@ -0,0 +1,90 @@
---
lammps_version: 8 Feb 2023
date_generated: Sat Mar 11 18:36:57 2023
epsilon: 2e-13
skip_tests:
prerequisites: ! |
atom full
fix efield/tip4p
pair tip4p/cut
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
pair_style tip4p/cut 5 2 5 1 0.15 8.0
pair_coeff * *
set mol 1*3 type 1
pair_modify compute off
fix init all store/state 0 x y z
variable xforce delete
variable xforce atom f_init[1]
variable zforce delete
variable zforce equal 0.1*step/10.0
fix move all nve
fix test all efield/tip4p v_xforce 0.0 v_zforce
input_file: in.fourmol
natoms: 29
global_scalar: -108.06823025980506
global_vector: ! |-
3 9.596230365887404 0 -4.440892098500626e-16
run_pos: ! |2
1 -2.7531286450623932e-01 2.4718738394938558e+00 -1.7653750622874620e-01
2 3.0682277741052061e-01 2.9595699761707506e+00 -8.4952487409977362e-01
3 -6.9499689283442667e-01 1.2527341715135745e+00 -6.1999076705548650e-01
4 -1.5799847405798819e+00 1.4872652200436742e+00 -1.2557496756887883e+00
5 -9.0071967709813461e-01 9.3372768633609737e-01 4.0122756859740766e-01
6 2.9489677035093576e-01 2.3106805370014455e-01 -1.2848415584173214e+00
7 3.3855383234893327e-01 -9.5765527451944828e-03 -2.4647480539199424e+00
8 1.1643962409868904e+00 -4.8797342487030382e-01 -6.7045108599319103e-01
9 1.3799023150910010e+00 -2.5780046066835277e-01 2.7123202628826903e-01
10 2.0207975889886196e+00 -1.4247994958278709e+00 -9.7168706713719422e-01
11 1.7910648474147319e+00 -1.9906312942531232e+00 -1.8893042032132690e+00
12 3.0035425420205333e+00 -4.9107995377108410e-01 -1.6223383760887220e+00
13 4.0528201523622283e+00 -8.9349969755442493e-01 -1.6399873319065361e+00
14 2.6047057144491697e+00 -4.1667644840131191e-01 -2.6631622713789995e+00
15 2.9682779280011724e+00 5.5588692229168801e-01 -1.2363744303219071e+00
16 2.6524868604870657e+00 -2.3947127635091343e+00 3.7898084963605735e-02
17 2.2314319778419343e+00 -2.1022876263990393e+00 1.1486586486933228e+00
18 2.1339901615202725e+00 3.0158791355914092e+00 -3.5183828730903643e+00
19 1.5352491765678440e+00 2.6247671297589257e+00 -4.2375921810526602e+00
20 2.7752225351538069e+00 3.6931319090244483e+00 -3.9339826175053725e+00
21 4.9009803165421442e+00 -4.0745404736656203e+00 -3.6228510538925023e+00
22 4.3679206782268585e+00 -4.2117777340324549e+00 -4.4559421729556803e+00
23 5.7469587988417672e+00 -3.5858038792020333e+00 -3.8747167803563598e+00
24 2.0670666352241178e+00 3.1530720129788077e+00 3.1541041395003924e+00
25 1.3109853135785989e+00 3.2657703855053795e+00 2.5153388842970363e+00
26 2.5813689868123637e+00 4.0055691627387287e+00 3.2207885803334761e+00
27 -1.9601054593669249e+00 -4.3545249904253041e+00 2.1090702834664450e+00
28 -2.7460065388962032e+00 -4.0225877485635015e+00 1.5870129241176147e+00
29 -1.3183210257363591e+00 -3.6009974737008963e+00 2.2736573716188233e+00
run_vel: ! |2
1 3.7977419185848097e-03 -1.2897669714584856e-03 -4.1950151251349604e-03
2 2.1575172581734408e-03 3.3999203430656075e-03 3.7400839475233913e-03
3 6.4262848510624609e-04 6.9265031484497313e-03 2.5714895877023557e-03
4 -1.8679239811759064e-03 -2.9813578087670117e-03 -2.8820882510653990e-03
5 -4.5136571372885112e-03 -2.6758289003017102e-03 -1.1209155388337711e-03
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7 -1.5342861422661686e-03 3.2481824192138846e-04 -6.5106555914167202e-04
8 -1.7354144798367277e-04 -3.3718731447888424e-03 5.8810120566168342e-03
9 9.1842435073134841e-04 -1.4702773441316094e-03 1.3826250682568268e-03
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11 -1.5361372713327986e-03 -1.9715983670545788e-03 -2.2928062204248456e-03
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...