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add force tests for USER-YAFF pair styles

This commit is contained in:
Axel Kohlmeyer 2021-04-01 12:43:24 -04:00
parent 994ee59fd5
commit c3eb52f46a
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GPG Key ID: D9B44E93BF0C375A
4 changed files with 396 additions and 0 deletions
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99
unittest/force-styles/tests/mol-pair-lj_switch3_coulgauss_long.yaml Normal file
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@ -0,0 +1,99 @@
---
lammps_version: 10 Mar 2021
date_generated: Thu Apr 1 12:05:31 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair lj/switch3/coulgauss/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/switch3/coulgauss/long 8.0 2.0
pair_coeff: ! |
1 1 0.02 2.5 1.0
2 2 0.005 1.0 0.7
2 4 0.005 0.5 0.7
3 3 0.02 3.2 1.3
4 4 0.015 3.1 1.2
5 5 0.015 3.1 1.2
extract: ! |
epsilon 2
sigma 2
gamma 2
cut_coul 0
natoms: 29
init_vdwl: 749.239201392283
init_coul: 262.63137433058
init_stress: ! |2-
2.1905445805730942e+03 2.1830788072793757e+03 4.6581902800701146e+03 -7.4288115309776367e+02 2.6990012828168151e+01 6.7591505796334252e+02
init_forces: ! |2
1 -2.2440985285095003e+01 2.6839510386427128e+02 3.3548778459373403e+02
2 1.6014525975608947e+02 1.2916401608538342e+02 -1.9007855889522560e+02
3 -1.3523588460187835e+02 -3.8701969631758487e+02 -1.4563951593124975e+02
4 -8.1626375608064503e+00 2.0129840978934559e+00 -5.9838237090267477e+00
5 -3.2509810426586694e+00 -3.8006496952690405e+00 1.2238094761779506e+01
6 -8.3272100467340556e+02 9.6240884847023358e+02 1.1512799880160530e+03
7 5.9109223946129624e+01 -3.3613343492781996e+02 -1.7166010182633938e+03
8 1.4374025374023395e+02 -1.0687979059788748e+02 3.9897084761513247e+02
9 8.0822098286061347e+01 8.1693084015402164e+01 3.5446319638063176e+02
10 5.3122611725677234e+02 -6.1057993090036803e+02 -1.8379536842135653e+02
11 -3.0599394771020791e+00 -5.2185583295434022e+00 -1.0179624348800495e+01
12 1.9237456341967800e+01 1.0181865500248987e+01 -6.1597937746835436e+00
13 8.3909903723672699e+00 -3.3718280449484173e+00 -3.3038121588715319e-01
14 -4.1292661630995928e+00 9.9336707464018092e-01 -9.3350058002796388e+00
15 4.2168785095757555e-01 8.7977955328786113e+00 2.0699990715180956e+00
16 4.6411046171725997e+02 -3.3264571918035432e+02 -1.1912223271773271e+03
17 -4.5697820722395699e+02 3.2194358869766086e+02 1.2030903913181610e+03
18 -2.9720972086277636e-01 1.7565528490258597e+00 2.4294604263813859e+00
19 -2.6658339749427125e+00 -3.5543359860963246e+00 -7.0028176604540848e-01
20 2.3030703223874878e+00 1.6788085961460804e+00 8.8715814688464914e-02
21 -7.2491063430524989e+01 -8.0704358691908013e+01 2.2713112476019884e+02
22 -1.1047017798074540e+02 -2.7622195109041627e+01 -1.7106972908159221e+02
23 1.8254515612066885e+02 1.0874225091685935e+02 -5.5558584096022528e+01
24 3.7139490938880684e+01 -2.1182968679989389e+02 1.1239472278345924e+02
25 -1.5173442669154963e+02 2.2482896227152501e+01 -1.2683235954885029e+02
26 1.1404997762743471e+02 1.8910942097520967e+02 1.3865307057956501e+01
27 5.1263700969024825e+01 -2.2708329767472884e+02 9.0733209359745530e+01
28 -1.8280634435959598e+02 7.6676771027308675e+01 -1.2320543486529729e+02
29 1.3193901693998819e+02 1.5040612832512986e+02 3.2448964935598738e+01
run_vdwl: 719.395943067584
run_coul: 262.577357625246
run_stress: ! |2-
2.1439469903049130e+03 2.1388099416476502e+03 4.3901771762143671e+03 -7.2215136136852652e+02 4.3981220891989977e+01 6.3726346095247902e+02
run_forces: ! |2
1 -1.9342111296614632e+01 2.6536048036936916e+02 3.2628113020689460e+02
2 1.5478381002242270e+02 1.2483653341336152e+02 -1.8332859341112297e+02
3 -1.3348486669886435e+02 -3.7921582819403795e+02 -1.4287155661999228e+02
4 -8.1288301070929982e+00 2.0080316198654273e+00 -5.9722562656827858e+00
5 -3.2351829753164845e+00 -3.7719427860922665e+00 1.2190138978995325e+01
6 -8.0768848311420356e+02 9.2016491680294996e+02 1.0274658369925041e+03
7 5.6698550383493917e+01 -3.1122940570534678e+02 -1.5733988978986536e+03
8 1.3387241605110836e+02 -9.8275697925936129e+01 3.8773060932891792e+02
9 7.8389121495727082e+01 7.8858365413426057e+01 3.4347185476758511e+02
10 5.2128680605857573e+02 -5.9933944295277558e+02 -1.8148565911030960e+02
11 -3.0663895518130402e+00 -5.1690166614639725e+00 -1.0127704831021171e+01
12 1.9218490979542565e+01 1.0175625089829989e+01 -6.2912885237383334e+00
13 8.3443094714464650e+00 -3.3361880724739623e+00 -3.2980152351128239e-01
14 -4.0925411684752673e+00 9.7261482089301243e-01 -9.2160488176079518e+00
15 4.0396689631175081e-01 8.8125643989717197e+00 2.0895512608739368e+00
16 4.3558458306026108e+02 -3.1347365130054965e+02 -1.1153604445579856e+03
17 -4.2831293616595980e+02 3.0256033131579363e+02 1.1274168049543377e+03
18 -3.0240289244505925e-01 1.7692205043557692e+00 2.4421829464376694e+00
19 -2.6549690010635465e+00 -3.5598277436632562e+00 -6.9536112330149602e-01
20 2.2933819335528716e+00 1.6713255394851048e+00 7.9301163390346582e-02
21 -7.1399138479900728e+01 -7.8808617837125738e+01 2.2288288096726535e+02
22 -1.0872540509179575e+02 -2.7364445523270156e+01 -1.6789056923341974e+02
23 1.7970587875020576e+02 1.0659054948727307e+02 -5.4485902397030543e+01
24 3.8719492068991073e+01 -2.1018768384060851e+02 1.1276643199107306e+02
25 -1.5234502496218383e+02 2.2328379592897981e+01 -1.2741458364942766e+02
26 1.1307896673604499e+02 1.8762340967163530e+02 1.4075792400442774e+01
27 5.0253213702344411e+01 -2.2292638222448988e+02 8.8474597952361989e+01
28 -1.7928804250876811e+02 7.5155358290636585e+01 -1.2061205300179266e+02
29 1.2943333640446872e+02 1.4777042443708973e+02 3.2113607053518280e+01
...

99
unittest/force-styles/tests/mol-pair-lj_switch3_coulgauss_table.yaml Normal file
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@ -0,0 +1,99 @@
---
lammps_version: 10 Mar 2021
date_generated: Thu Apr 1 12:05:32 202
epsilon: 5e-13
prerequisites: ! |
atom full
pair lj/switch3/coulgauss/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/switch3/coulgauss/long 8.0 2.0
pair_coeff: ! |
1 1 0.02 2.5 1.0
2 2 0.005 1.0 0.7
2 4 0.005 0.5 0.7
3 3 0.02 3.2 1.3
4 4 0.015 3.1 1.2
5 5 0.015 3.1 1.2
extract: ! |
epsilon 2
sigma 2
gamma 2
cut_coul 0
natoms: 29
init_vdwl: 749.239201392283
init_coul: 262.631410551483
init_stress: ! |2-
2.1905446008358158e+03 2.1830788130354440e+03 4.6581902934947393e+03 -7.4288114980317005e+02 2.6990022323315568e+01 6.7591506205400140e+02
init_forces: ! |2
1 -2.2440986789065228e+01 2.6839510344190973e+02 3.3548778280211798e+02
2 1.6014525925595575e+02 1.2916401535280644e+02 -1.9007855755707530e+02
3 -1.3523588449321372e+02 -3.8701969643290909e+02 -1.4563951605577458e+02
4 -8.1626375642225835e+00 2.0129845605828729e+00 -5.9838235187927911e+00
5 -3.2509808748500135e+00 -3.8006487477814463e+00 1.2238094996907998e+01
6 -8.3272100512926681e+02 9.6240884941333036e+02 1.1512799862203640e+03
7 5.9109223148516158e+01 -3.3613343497406407e+02 -1.7166010203250210e+03
8 1.4374025301066052e+02 -1.0687979086260394e+02 3.9897084965667705e+02
9 8.0822100084645626e+01 8.1693083424499093e+01 3.5446319827945621e+02
10 5.3122611737361080e+02 -6.1057993046376589e+02 -1.8379536902952145e+02
11 -3.0599395914956227e+00 -5.2185576282473036e+00 -1.0179624244755713e+01
12 1.9237456510724858e+01 1.0181865558167726e+01 -6.1597946782797850e+00
13 8.3909904522091470e+00 -3.3718281778746344e+00 -3.3038108557256562e-01
14 -4.1292663075103953e+00 9.9336695410995779e-01 -9.3350056582436061e+00
15 4.2168780003223016e-01 8.7977952410479840e+00 2.0699996667940117e+00
16 4.6411046291217519e+02 -3.3264572037764498e+02 -1.1912223268528312e+03
17 -4.5697820745668372e+02 3.2194358895792664e+02 1.2030903912557251e+03
18 -2.9720916995537250e-01 1.7565528041526848e+00 2.4294595600637425e+00
19 -2.6658359770891962e+00 -3.5543374045750902e+00 -7.0028189781643846e-01
20 2.3030721439983917e+00 1.6788097920639553e+00 8.8716903513438167e-02
21 -7.2491063802446362e+01 -8.0704358127081790e+01 2.2713112533044830e+02
22 -1.1047018068190837e+02 -2.7622196765220032e+01 -1.7106973071745716e+02
23 1.8254515931328083e+02 1.0874225209184637e+02 -5.5558583211276250e+01
24 3.7139491235265282e+01 -2.1182968640787311e+02 1.1239472233677957e+02
25 -1.5173442866720330e+02 2.2482894929853938e+01 -1.2683236039424271e+02
26 1.1404997991795076e+02 1.8910942242955088e+02 1.3865308691923977e+01
27 5.1263700853661504e+01 -2.2708329750901160e+02 9.0733209165823396e+01
28 -1.8280634707113845e+02 7.6676770092406045e+01 -1.2320543608135794e+02
29 1.3193901956336219e+02 1.5040612883439849e+02 3.2448966441423750e+01
run_vdwl: 719.3959430344
run_coul: 262.577390407319
run_stress: ! |2-
2.1439470065972137e+03 2.1388099427650550e+03 4.3901771876285757e+03 -7.2215135528838152e+02 4.3981227731157169e+01 6.3726346514781233e+02
run_forces: ! |2
1 -1.9342112777764044e+01 2.6536047986408227e+02 3.2628112882188066e+02
2 1.5478380987853197e+02 1.2483653254176838e+02 -1.8332859191802055e+02
3 -1.3348486656752218e+02 -3.7921582829992821e+02 -1.4287155674732023e+02
4 -8.1288300595478145e+00 2.0080320707984289e+00 -5.9722560784187575e+00
5 -3.2351826602132863e+00 -3.7719418655198664e+00 1.2190139134122882e+01
6 -8.0768848338103430e+02 9.2016491733383600e+02 1.0274658351618857e+03
7 5.6698550307468736e+01 -3.1122940556308856e+02 -1.5733989002062301e+03
8 1.3387241574644310e+02 -9.8275698627583083e+01 3.8773061254696188e+02
9 7.8389123166777367e+01 7.8858364582844956e+01 3.4347185682031875e+02
10 5.2128680625044581e+02 -5.9933944258147972e+02 -1.8148565985727146e+02
11 -3.0663897393660062e+00 -5.1690158790311020e+00 -1.0127704822035417e+01
12 1.9218491178640956e+01 1.0175625315025894e+01 -6.2912900026938683e+00
13 8.3443096072761875e+00 -3.3361882591914980e+00 -3.2980142478029900e-01
14 -4.0925412507338894e+00 9.7261457606495283e-01 -9.2160486509597419e+00
15 4.0396659601733209e-01 8.8125640821770475e+00 2.0895518255992327e+00
16 4.3558458334132916e+02 -3.1347365174745744e+02 -1.1153604446371062e+03
17 -4.2831293628122177e+02 3.0256033223226825e+02 1.1274168046352991e+03
18 -3.0240272912362937e-01 1.7692204105371876e+00 2.4421821828695935e+00
19 -2.6549708608109603e+00 -3.5598291696654596e+00 -6.9536106786938656e-01
20 2.2933837220124476e+00 1.6713266856927325e+00 7.9302040608548133e-02
21 -7.1399139014949796e+01 -7.8808617040884513e+01 2.2288288163778361e+02
22 -1.0872540740988465e+02 -2.7364447046562592e+01 -1.6789057060588300e+02
23 1.7970588157677136e+02 1.0659055047797085e+02 -5.4485901626092641e+01
24 3.8719492028250940e+01 -2.1018768371930031e+02 1.1276643093423978e+02
25 -1.5234502685835807e+02 2.2328378412375191e+01 -1.2741458439419397e+02
26 1.1307896905891306e+02 1.8762341114219453e+02 1.4075794088855011e+01
27 5.0253213439313768e+01 -2.2292638208302930e+02 8.8474597770747309e+01
28 -1.7928804514846018e+02 7.5155357340410589e+01 -1.2061205423392185e+02
29 1.2943333884079848e+02 1.4777042481467481e+02 3.2113608671625300e+01
...

99
unittest/force-styles/tests/mol-pair-mm3_switch3_coulgauss_long.yaml Normal file
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@ -0,0 +1,99 @@
---
lammps_version: 10 Mar 2021
date_generated: Thu Apr 1 12:40:49 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair mm3/switch3/coulgauss/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: mm3/switch3/coulgauss/long 8.0 2.0
pair_coeff: ! |
1 1 0.02 2.5 1.0
2 2 0.005 1.0 0.7
2 4 0.005 0.5 0.7
3 3 0.02 3.2 1.3
4 4 0.015 3.1 1.2
5 5 0.015 3.1 1.2
extract: ! |
epsilon 2
sigma 2
gamma 2
cut_coul 0
natoms: 29
init_vdwl: 38.1287498820824
init_coul: 262.63137433058
init_stress: ! |-
-9.1891442318066098e+01 -1.3287972066289731e+02 -3.2601698046780012e+02 3.0074181349476991e+01 -4.6650805915669622e+00 -8.2199038214680613e+01
init_forces: ! |2
1 2.0409906927303840e+00 -1.8543276343677643e+01 -3.5869856577020748e+01
2 -1.8468129335667530e+01 -1.7027855689261912e+01 2.0713359151753043e+01
3 1.0001881298085964e+01 5.9235891506906007e+01 2.4372336208613245e+01
4 -4.5761624241138597e+00 -9.8945397153998949e-01 -3.3785801701857485e+00
5 -3.6934402656902114e+00 -4.0696606560869748e+00 3.8826787260480975e+00
6 7.6754814037515942e+01 -9.5808744511121716e+01 -9.3227045949147495e+01
7 -2.1177649780159676e+01 2.8793163914062454e+01 1.2529350681895039e+02
8 -2.1450096176689623e+01 1.0356391751725083e+01 -2.8955420955058667e+01
9 -8.2497939748793154e+00 -1.3077027567751550e+01 -3.6173491871315754e+01
10 -5.3511691146997535e+01 6.0900974965221437e+01 1.8391821307129032e+01
11 -1.3170240621133327e+00 -3.2364695484525727e+00 -4.4029422841407655e+00
12 2.5797191091185894e+01 -7.5496414014335278e-01 -2.6346161145571760e+00
13 3.3781782842360095e+00 -7.7635850626588521e-01 -6.1835215466770443e-01
14 -2.5357285341105120e-02 9.3547318559063564e-01 -4.9468893910982210e+00
15 4.2707742121454375e+00 4.7941154645598454e+00 -1.2015244265327498e+00
16 -3.6573746563916743e+01 1.8565541369425805e+01 1.1446966549457964e+02
17 4.3913383545862132e+01 -3.3849656320211224e+01 -9.5337593733730870e+01
18 2.6570097579579910e+00 6.2826343323709564e+00 -1.0356872257658154e+00
19 -2.6993382209993975e+00 -3.5969189205658059e+00 -6.8072388138355555e-01
20 2.3243788182239480e+00 1.6918048474772680e+00 1.0886178998340870e-01
21 8.8572294982176594e+00 1.1602893199785523e+01 -3.0057630309158139e+01
22 1.2429506519553414e+01 2.1605554971279792e+00 2.1808499086967526e+01
23 -2.1432721217228789e+01 -1.3678275101206289e+01 8.4081109687741140e+00
24 -3.9016922943010681e+00 2.9074424568745080e+01 -1.3996421656066522e+01
25 1.7462841196067998e+01 -4.6818042132561875e+00 1.5548837958928004e+01
26 -1.2984517260341663e+01 -2.4211628682033979e+01 -4.8885242451183231e-01
27 -7.1989693245110757e+00 3.0862600015720503e+01 -1.2113492397573609e+01
28 2.1728885747832702e+01 -1.1241487657358419e+01 1.5185683466068600e+01
29 -1.4356735366664552e+01 -1.9712882789785066e+01 -3.0642394558798047e+00
run_vdwl: 37.7351028273436
run_coul: 262.634961661768
run_stress: ! |-
-9.3272108018189712e+01 -1.3382217126586661e+02 -3.2672293936615591e+02 2.9759545957029179e+01 -4.9209094100413031e+00 -8.2642487904188499e+01
run_forces: ! |2
1 2.0020649788635687e+00 -1.8597539511786593e+01 -3.5898845980394640e+01
2 -1.8527112215088330e+01 -1.7111766426267462e+01 2.0691354848190322e+01
3 1.0099460867786970e+01 5.9365750003142132e+01 2.4423492212473526e+01
4 -4.5756546931309785e+00 -9.8171265309239830e-01 -3.3833947541955820e+00
5 -3.6935770918861186e+00 -4.0701905608402482e+00 3.8892344342573999e+00
6 7.6571694717448139e+01 -9.5745009991872053e+01 -9.3149401161723290e+01
7 -2.1146519945476555e+01 2.8805358955193604e+01 1.2508940744689353e+02
8 -2.1038405837727929e+01 9.9856756739362105e+00 -2.8916679506818486e+01
9 -8.2725059756602182e+00 -1.3032514603603040e+01 -3.6169609418536254e+01
10 -5.3760826931047106e+01 6.1170224214358463e+01 1.8495907821099792e+01
11 -1.3253792323264064e+00 -3.2541587509559888e+00 -4.4355038136226383e+00
12 2.5785718250683153e+01 -7.4878886859791716e-01 -2.6134474044331246e+00
13 3.3829109925579108e+00 -7.7854283145617098e-01 -6.1471416338880658e-01
14 -4.1269999117458912e-02 9.3253553809356449e-01 -4.9663548861610076e+00
15 4.2930245502032669e+00 4.8016878244809185e+00 -1.2067988554549580e+00
16 -3.6783956118288792e+01 1.8760442771705005e+01 1.1514035612976591e+02
17 4.4141165055486525e+01 -3.4054760176447999e+01 -9.5996384977569576e+01
18 2.6593312590300169e+00 6.2866044197349034e+00 -1.0406390620860617e+00
19 -2.6868912576483734e+00 -3.5919428389901107e+00 -6.7199629496476021e-01
20 2.3122559534773646e+00 1.6848231900639974e+00 1.0223174367536356e-01
21 9.0047861017105912e+00 1.1657532054221129e+01 -3.0300252008113389e+01
22 1.2602723597354565e+01 2.2333302149108087e+00 2.1993415039821400e+01
23 -2.1752703090839589e+01 -1.3807398281546009e+01 8.4647717981317978e+00
24 -4.1597044706741348e+00 2.9600068810024190e+01 -1.4377966609809059e+01
25 1.8008123772533907e+01 -4.7255601865067156e+00 1.6011744232774660e+01
26 -1.3270414090792938e+01 -2.4692000422804888e+01 -5.6774111520305048e-01
27 -7.3472295182173077e+00 3.1133794558171346e+01 -1.2191686027733443e+01
28 2.2002916813161221e+01 -1.1345147346836630e+01 1.5336216642368582e+01
29 -1.4484026442375008e+01 -1.9880794776432037e+01 -3.1367163092441239e+00
...

99
unittest/force-styles/tests/mol-pair-mm3_switch3_coulgauss_table.yaml Normal file
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@ -0,0 +1,99 @@
---
lammps_version: 10 Mar 2021
date_generated: Thu Apr 1 12:40:49 202
epsilon: 5e-13
prerequisites: ! |
atom full
pair mm3/switch3/coulgauss/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: mm3/switch3/coulgauss/long 8.0 2.0
pair_coeff: ! |
1 1 0.02 2.5 1.0
2 2 0.005 1.0 0.7
2 4 0.005 0.5 0.7
3 3 0.02 3.2 1.3
4 4 0.015 3.1 1.2
5 5 0.015 3.1 1.2
extract: ! |
epsilon 2
sigma 2
gamma 2
cut_coul 0
natoms: 29
init_vdwl: 38.1287498820824
init_coul: 262.631410551483
init_stress: ! |-
-9.1891422055344222e+01 -1.3287971490682878e+02 -3.2601696704317601e+02 3.0074184644070325e+01 -4.6650710964193243e+00 -8.2199034124021594e+01
init_forces: ! |2
1 2.0409891887601410e+00 -1.8543276766039128e+01 -3.5869858368636784e+01
2 -1.8468129835801221e+01 -1.7027856421838862e+01 2.0713360489903284e+01
3 1.0001881406750512e+01 5.9235891391581845e+01 2.4372336084088403e+01
4 -4.5761624275299884e+00 -9.8945350885057237e-01 -3.3785799799517919e+00
5 -3.6934400978815565e+00 -4.0696597085993824e+00 3.8826789611765924e+00
6 7.6754813581654659e+01 -9.5808743568025008e+01 -9.3227047744836440e+01
7 -2.1177650577773125e+01 2.8793163867818368e+01 1.2529350475732382e+02
8 -2.1450096906263081e+01 1.0356391487008732e+01 -2.8955418913514073e+01
9 -8.2497921762950064e+00 -1.3077028158654645e+01 -3.6173489972491325e+01
10 -5.3511691030159355e+01 6.0900975401823587e+01 1.8391820698964121e+01
11 -1.3170241765068751e+00 -3.2364688471564778e+00 -4.4029421800959856e+00
12 2.5797191259942942e+01 -7.5496408222462352e-01 -2.6346170181534139e+00
13 3.3781783640778875e+00 -7.7635863919210357e-01 -6.1835202435311720e-01
14 -2.5357429751907436e-02 9.3547306506041328e-01 -4.9468892490621892e+00
15 4.2707741612200945e+00 4.7941151727292111e+00 -1.2015238312568339e+00
16 -3.6573745369001358e+01 1.8565540172135101e+01 1.1446966581907569e+02
17 4.3913383313135455e+01 -3.3849656059945403e+01 -9.5337593796166914e+01
18 2.6570103088653938e+00 6.2826342874977836e+00 -1.0356880920834588e+00
19 -2.6993402231458812e+00 -3.5969203390445723e+00 -6.8072401315458542e-01
20 2.3243806398348510e+00 1.6918060433951427e+00 1.0886287880838207e-01
21 8.8572291262962786e+00 1.1602893764611768e+01 -3.0057629738908702e+01
22 1.2429503818390431e+01 2.1605538409495715e+00 2.1808497451102578e+01
23 -2.1432718024616804e+01 -1.3678273926219282e+01 8.4081118535203938e+00
24 -3.9016919979164766e+00 2.9074424960765882e+01 -1.3996422102746218e+01
25 1.7462839220414320e+01 -4.6818055105547502e+00 1.5548837113535589e+01
26 -1.2984514969825625e+01 -2.4211627227692777e+01 -4.8885079054435532e-01
27 -7.1989694398744213e+00 3.0862600181437756e+01 -1.2113492591495778e+01
28 2.1728883036290242e+01 -1.1241488592261051e+01 1.5185682250007966e+01
29 -1.4356732743290538e+01 -1.9712882280516450e+01 -3.0642379500547996e+00
run_vdwl: 37.735102831577
run_coul: 262.634996567417
run_stress: ! |-
-9.3272087816450096e+01 -1.3382216892660497e+02 -3.2672292496064199e+02 2.9759550012391575e+01 -4.9209020012813669e+00 -8.2642482482441096e+01
run_forces: ! |2
1 2.0020633315697571e+00 -1.8597540312576371e+01 -3.5898847150887825e+01
2 -1.8527112685977595e+01 -1.7111767435468980e+01 2.0691356245503808e+01
3 1.0099461000123771e+01 5.9365749899001820e+01 2.4423492074447349e+01
4 -4.5756545930134305e+00 -9.8171217238369679e-01 -3.3833945796207656e+00
5 -3.6935769629718820e+00 -4.0701894718259650e+00 3.8892346120926988e+00
6 7.6571693742405060e+01 -9.5745009619986718e+01 -9.3149402824851791e+01
7 -2.1146520723115522e+01 2.8805359357005347e+01 1.2508940510400312e+02
8 -2.1038406658511651e+01 9.9856753020536395e+00 -2.8916677199745425e+01
9 -8.2725040661224440e+00 -1.3032515389877304e+01 -3.6169607187530971e+01
10 -5.3760826866916233e+01 6.1170224662661617e+01 1.8495907188455345e+01
11 -1.3253793686585611e+00 -3.2541579724226799e+00 -4.4355037885599886e+00
12 2.5785718921609639e+01 -7.4878876652861359e-01 -2.6134482478760357e+00
13 3.3829110641517599e+00 -7.7854300168776425e-01 -6.1471395974905052e-01
14 -4.1270221660368221e-02 9.3253524130353482e-01 -4.9663546372704301e+00
15 4.2930244204525003e+00 4.8016875903370053e+00 -1.2067983339497499e+00
16 -3.6783955303667234e+01 1.8760441796324653e+01 1.1514035663250905e+02
17 4.4141164796979076e+01 -3.4054759175778408e+01 -9.5996385613193283e+01
18 2.6593320216432965e+00 6.2866046080770897e+00 -1.0406402388907743e+00
19 -2.6868932719674365e+00 -3.5919446222505456e+00 -6.7199643833073341e-01
20 2.3122579672731871e+00 1.6848245740968735e+00 1.0223265461108680e-01
21 9.0047857933168434e+00 1.1657532538116142e+01 -3.0300251561127794e+01
22 1.2602721079420199e+01 2.2333285795234898e+00 2.1993413545558095e+01
23 -2.1752700027690018e+01 -1.3807397168507773e+01 8.4647725463156984e+00
24 -4.1597043845955195e+00 2.9600069115788433e+01 -1.4377967328816560e+01
25 1.8008122136440438e+01 -4.7255613901672264e+00 1.6011743726111732e+01
26 -1.3270411937489305e+01 -2.4691999045812377e+01 -5.6773953378636655e-01
27 -7.3472299042491755e+00 3.1133794605717583e+01 -1.2191686159483819e+01
28 2.2002914561082278e+01 -1.1345148097691201e+01 1.5336215539418586e+01
29 -1.4484023859861420e+01 -1.9880794227041598e+01 -3.1367150853552728e+00
...