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Merge branch 'develop' into lepton-package

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This commit is contained in:
Axel Kohlmeyer
2023-01-06 00:44:28 -05:00
parent 9a0fd9d237 3bf527d070
commit 3f496905d6
583 changed files with 48239 additions and 76153 deletions
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126
unittest/force-styles/tests/mol-pair-dpd.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:29 2022
lammps_version: 3 Nov 2022
date_generated: Sat Dec 17 13:40:39 2022
epsilon: 5e-14
skip_tests: gpu intel kokkos_omp single
prerequisites: ! |
@ -26,69 +26,69 @@ natoms: 29
init_vdwl: 50.81607024833933
init_coul: 0
init_stress: ! |2-
3.6892707387868946e+01 6.7100128759684480e+01 2.4650529885588522e+01 -1.5957061281779284e+01 -1.8149194861854802e+01 -5.8188961718178627e+00
3.0629831000023774e+01 6.1744463539522620e+01 2.0491764061347197e+01 -9.3827731001361023e+00 -1.8557186892224781e+01 -5.5009195596421465e+00
init_forces: ! |2
1 -6.1811945724710027e-01 2.3173883571664340e+00 -5.7927743070743345e+00
2 2.8929655050793355e+00 -4.2032369049876186e+00 -4.5732102302996736e-01
3 1.2111415459590413e+00 1.6558234808322891e+00 -2.2961228671122371e+00
4 3.5394004143194646e+00 -2.3035015829595218e+00 -1.3641987601371781e+00
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7 2.2298272918462989e+00 3.7138822465230423e+00 2.5183334318922919e+00
8 -6.3492168885446878e+00 -1.8828521215298335e+00 5.2030707083876209e+00
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10 -3.5586310254099738e+00 5.3603421342951407e-01 3.7197577264422352e+00
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26 1.1594567498693216e+00 2.5148956294408302e+00 2.5279988363479085e+00
27 -1.2551354817636557e+00 -2.4343811771905930e+00 2.9640832530850625e-01
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29 -4.4395481506746695e+00 -2.5902691799524233e+00 3.2713554765371877e+00
run_vdwl: 50.80967410228065
1 7.3075805028228613e-01 9.1584410186753085e-01 -4.6722447602257153e+00
2 3.4766993686779535e+00 -3.6763199736661596e+00 -1.0186610739730952e+00
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25 -8.8708092896852919e-01 6.4112028357891306e+00 5.5520748503912003e+00
26 1.3008831370930214e+00 2.7149485745019954e+00 2.5587760376599125e+00
27 -1.7161239459786466e+00 -3.3992793762475388e+00 3.0139214727180846e-01
28 3.2413851210978728e-01 -1.0452296126623406e+00 1.8127133405971463e+00
29 -4.7709944491920773e+00 -2.0540886904734537e+00 2.9398107325473637e+00
run_vdwl: 50.80967653574212
run_coul: 0
run_stress: ! |2-
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run_forces: ! |2
1 -1.7817873269727535e+00 6.2958320592412083e+00 2.6140480773916126e+00
2 -4.4668514450366299e+00 1.8131714921158988e+00 -3.9607614963066364e+00
3 -1.8360646410869066e+00 1.3242249407188427e+00 -6.3507884122851603e+00
4 3.0092138359786547e-01 2.7395496956815835e-01 -1.0763191332361717e+00
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9 -1.9549427106357171e+00 3.4247967137764723e+00 2.4584448055910790e-01
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11 -2.9946611781847885e+00 7.7799079023894357e-01 -1.9660842792388940e+00
12 5.6191580163197248e+00 -3.1933819064589040e+00 -5.9496481627234021e-01
13 -8.1307257033710965e+00 8.7441296873458327e+00 5.1434628221701804e+00
14 -5.7764739992206438e-01 -3.7916450385835008e+00 -1.6242549437078972e+00
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21 2.4344679854458739e+00 -2.7774459023705229e+00 -2.3341327389925390e+00
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25 2.5727763210556320e+00 6.4836809086378526e+00 9.3960305698174285e+00
26 1.2803074900998423e+00 -7.1054142754679894e-01 -3.2342724777823051e-01
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28 9.4585460171677649e-01 3.4741640704938903e-01 -6.3920598934117945e-02
29 -2.1531924757822534e+00 -6.1154354408188967e+00 4.7540621930938949e+00
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2 -5.1567739460204320e+00 1.1470966082131224e+00 -3.9137726487346503e+00
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13 -7.6195625131290399e+00 8.9306875852321035e+00 5.1759899355578947e+00
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15 3.9168838024715829e+00 1.6977195093117214e+00 -1.1725478539656109e-02
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27 -4.0743583405522676e-01 -2.4014348666661940e+00 1.6377432524765785e+00
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29 -2.5645435679969535e+00 -6.4149464608375721e+00 4.6048427232248912e+00
...

126
unittest/force-styles/tests/mol-pair-dpd_ext.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 3 Nov 2022
date_generated: Sat Dec 17 15:41:37 2022
lammps_version: 22 Dec 2022
date_generated: Sun Dec 25 19:22:01 2022
epsilon: 5e-14
skip_tests: gpu intel kokkos_omp single
prerequisites: ! |
@ -26,69 +26,69 @@ natoms: 29
init_vdwl: 33.88964374360757
init_coul: 0
init_stress: ! |2-
3.8251398030273030e+01 1.0255447218676466e+02 9.1141445555187879e+00 -1.0350255887988475e+02 -7.0174884275309623e+01 4.5716673898956422e+01
3.8721701761607356e+01 1.1696478108764401e+02 9.7715466491689718e+00 -1.2233031132550896e+02 -5.3333616040751664e+01 2.4250043733214998e+01
init_forces: ! |2
1 5.1498572672938039e+00 2.5703472206602790e+01 1.7551260448073723e+01
2 7.3736403442948868e+00 3.7099949433111239e+00 -3.3844562611278484e-01
3 -1.0939704157336930e+01 -3.6274831005384645e-02 -8.1581799650508113e+00
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5 -1.0410959684004842e+01 -8.1769741369940423e+00 -5.2428230419297304e+00
6 9.9608775044461293e+00 -4.9278512001913999e+00 1.3146883289483814e+01
7 -6.4030495171728710e+00 -2.5387964373797569e+00 2.0140429133325867e+01
8 -4.5778825942774084e+00 -1.5770987190728489e+01 3.5045923269715251e+00
9 5.9908999094768181e+00 9.7332307249612149e-01 1.0060357557727691e+01
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17 -3.0200667842357154e-01 -6.3764313595509456e+00 -7.0583460110929517e+00
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29 -4.4717521801392479e+00 -1.0065407405815222e+01 -1.3121879538108483e+00
run_vdwl: 33.88366119853999
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29 -4.4210668060962348e+00 -1.1980301807767344e+01 -1.3682682351024567e+00
run_vdwl: 33.88359640474668
run_coul: 0
run_stress: ! |2-
7.2919626053823890e+01 -2.7828917811551634e+01 1.7105017219881199e+02 3.0943069573372640e+01 -7.1432642261763988e+01 -1.2423392355535769e+02
7.7502974767926531e+01 -3.6134254026370506e+01 1.7185635411587106e+02 3.9508519853807577e+01 -8.7615365372620147e+01 -1.1977887281620620e+02
run_forces: ! |2
1 -1.4131674111536896e+01 -4.5307079930500205e+00 8.8553170111222954e+00
2 9.7772519012144627e+00 -7.6753209435892327e+00 2.2165445353219000e+00
3 3.7354251012742399e+00 4.0730926756541947e+00 -3.4731926524620276e+00
4 7.2336492368034024e+00 -1.6827826351167969e+00 2.4945502098538519e-01
5 -4.3208562921092657e+00 -5.5451228090627991e-01 1.7538935171390541e+01
6 -8.3623630071114459e+00 1.7132133728504200e+00 -1.4483310247648838e+01
7 1.3918955131102539e+01 2.0323073565411327e+01 -4.6282942080091303e+00
8 -1.0941054848703045e+01 1.2916076627428636e+01 2.5488491345468905e+01
9 1.0995769286479902e+01 -2.4561111179657743e+01 -3.6357241561659825e+00
10 6.5122254777210760e+00 -1.2205976065057740e+01 1.1048755663112694e+01
11 -9.6577339174027999e-01 -9.4121594793376318e+00 1.6872461982647906e+00
12 -1.2853351435795478e+01 -1.1661998374857859e+01 -9.6884410568153889e+00
13 -5.2341025813260380e+00 1.1186034190928794e+01 -7.3388432189309469e+00
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16 -1.9197033780653729e+01 2.0406043852115205e+00 2.7992914925840413e+00
17 -1.5914439243318078e+01 -1.2435145215277640e+01 2.0341321938884189e+01
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19 -1.0050999695673788e+01 6.1119983636964630e+00 -1.8429833349500644e+01
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28 -2.0803097319420392e+00 -4.2219766348896366e+00 3.5494508593346126e+00
29 -5.2444493143993327e+00 1.1393726951565744e+01 -1.2205540768184314e+01
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3 3.3885831040294692e+00 3.0827983709189097e+00 -4.2710609185003792e+00
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7 1.0913831745192716e+01 1.8896161308081695e+01 -5.6046739932115743e+00
8 -1.1050889004988186e+01 1.1441689038129132e+01 2.6545758968414184e+01
9 1.9520637760065210e+01 -2.4809872101412786e+01 -4.1964886331295146e+00
10 2.9870981237391474e+00 -4.6645083991201961e+00 1.2263010784598540e+01
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12 -1.2163560209542082e+01 -1.3075635475821205e+01 -1.0269407597959574e+01
13 -7.7055578900932016e+00 1.1928828176385800e+01 -8.7121016194109622e+00
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15 -4.2005878374197581e+00 1.8718401828649469e+01 -7.1432707551787349e+00
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17 -1.6022378502352542e+01 -1.4940509539821889e+01 2.1240705183165694e+01
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19 -1.2019401003280619e+01 2.6074401671980016e+00 -1.5879427675376117e+01
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21 1.3296339251453327e+01 -9.7320607997807436e+00 -1.8946654941403327e+00
22 7.4965335499860730e-01 1.3790126930877824e+01 4.1396704960505488e+00
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26 6.1352323690274468e-01 -4.5203274641998803e+00 -4.3705395498231070e+00
27 1.5258597135783023e+00 -7.0088670342657959e+00 7.0740571861341994e+00
28 -2.1951340399368151e+00 -3.6548931421543327e+00 3.4550694842716405e+00
29 -5.4564292795332676e+00 1.1691521525944339e+01 -1.1381688618066732e+01
...

124
unittest/force-styles/tests/mol-pair-dpd_ext_tstat.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 3 Nov 2022
date_generated: Sat Dec 17 15:38:51 2022
lammps_version: 22 Dec 2022
date_generated: Sun Dec 25 19:22:01 2022
epsilon: 5e-14
skip_tests: gpu intel kokkos_omp single
prerequisites: ! |
@ -26,69 +26,69 @@ natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
1.4574717693624876e+01 7.1252528106646366e+01 -1.6499215979159636e+01 -9.8805551174702813e+01 -6.2984101792184553e+01 4.6320747972221476e+01
1.5045021424959131e+01 8.5662837007525681e+01 -1.5841813885509445e+01 -1.1763330362032706e+02 -4.6142833557626695e+01 2.4854117806480048e+01
init_forces: ! |2
1 5.5624629707449236e+00 2.5267482418430543e+01 1.7455837636840936e+01
2 7.9890787589586321e+00 2.7334159704033394e+00 -4.4912609353132571e-01
3 -1.0425196835647425e+01 -2.6562178960112570e-01 -8.1895349238880719e+00
4 1.1707962985567560e+01 1.7218327488030280e+01 3.1325087294733294e+00
5 -9.3643110515778645e+00 -8.4559142280632553e+00 -5.6302526571777651e+00
6 1.0350319600938580e+01 -4.9631857700500754e+00 1.3208365081950475e+01
7 -5.6912844039900792e+00 -2.4251805995355227e+00 2.0613962020942797e+01
8 -4.5743413938317756e+00 -1.5518230536801214e+01 3.4794587310078304e+00
9 5.9805709630208952e+00 1.3393459078961725e+00 9.3707724473467930e+00
10 2.7103956409229447e+01 6.6911270479325857e+00 -1.0493307270086415e+01
11 1.3722558978526875e+01 1.6234489016866654e+01 7.3386067316565002e+00
12 -6.7120137869989485e+00 -3.2968581748914079e+00 -3.0247094646845269e+00
13 3.2316909876695732e-01 -9.4124994191809961e+00 1.5011498933843111e+01
14 1.0495738409782213e+01 -5.5134092504499392e+00 7.0159261877859711e+00
15 -2.4305376000963623e+01 3.5756649720635800e+00 -2.2527734458099950e+01
16 3.7161542095471747e+00 -2.8731595277798254e+00 -4.6050579724152074e+00
17 -6.4799969742913088e-01 -5.7421866394270609e+00 -7.7264558967425989e+00
18 -1.1907278574919933e-01 1.9026950648555808e+01 -5.6288253648040598e+00
19 -5.7140919018073539e+00 -7.0170551648043977e+00 -1.0910882421346086e+01
20 -1.4281381337219004e+01 3.0171248283637091e+00 -2.3009386215245646e+00
21 1.1633764023235113e+01 4.1353445865936145e+00 -2.3739758259468601e+01
22 -7.0623936613061824e+00 -1.2888281677363311e+01 1.3088657381724337e+01
23 -3.6007151432280211e+00 1.1354615843908720e+00 4.2600301124271356e+00
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25 -7.8427474971079656e+00 -4.7754637246776079e+00 -1.9403747740982496e+01
26 -3.7391228412677413e+00 1.9606663508176359e-01 4.7881550102383477e+00
27 1.0563289436921391e-01 6.9013112204358711e+00 4.5648539408008304e+00
28 -9.8360983166008218e+00 -7.1739355098872948e-01 -5.4182461340713486e+00
29 -4.1099028712689627e+00 -9.5274215037112846e+00 -1.7962811812418344e+00
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2 7.8372569022242633e+00 3.0352685039823109e+00 2.8080705645244464e-01
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5 -8.1126031599482289e+00 -8.9859383933309989e+00 -6.8645288464485734e+00
6 1.1876450967650335e+01 -5.4881110185854620e+00 1.0427486454266052e+01
7 -6.2046474081165428e+00 -4.2320851602576148e+00 2.4340026214223752e+01
8 -9.2553561428870186e+00 -1.9924878815471693e+01 -1.7972547537536965e-01
9 5.1878669768061236e+00 2.2841299463835321e+00 8.7323028459441137e+00
10 3.0814564450945038e+01 6.4516924756462934e+00 -1.1674787343829475e+01
11 1.1038073990158450e+01 1.3346384809603823e+01 9.4544814298001079e+00
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13 5.1540713978150254e-01 -1.1369932451950643e+01 1.7866638559791060e+01
14 1.3494715044769913e+01 -1.6050913815978500e+00 4.4628469987090824e+00
15 -2.6391941761459744e+01 4.5822861525541079e+00 -2.3005780123984778e+01
16 2.8609922665539909e+00 -2.1386726156327081e+00 -1.7893048084001308e+00
17 1.1826753688804374e+00 -5.2222511884019385e+00 -4.3944096020536358e+00
18 4.2824594671888061e-01 1.7268551969444356e+01 -3.8049307454892825e+00
19 -6.0803854040280765e+00 -6.4931426548306055e+00 -1.2512113426946451e+01
20 -1.4462406567466369e+01 4.2516109975013672e+00 -2.5236022352389775e+00
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22 -5.7474157580781160e+00 -1.2504483231000384e+01 1.4728776187072329e+01
23 -4.5607479346086981e+00 -5.6719939613711612e-01 3.4503045517443187e+00
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25 -8.3649223991109363e+00 -3.2068686495553185e+00 -1.9789935679928700e+01
26 -5.1838935527553343e+00 -6.9018219393149705e-01 3.3312748401695922e+00
27 -7.3370249431625123e-01 8.9322967000746072e+00 2.6792281124979147e+00
28 -9.0474483019583740e+00 -8.3348462867534279e-01 -3.4765400244768228e+00
29 -4.0592174972259478e+00 -1.1442315905663408e+01 -1.8523614625334448e+00
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
4.9266460967642843e+01 -5.9111413750583637e+01 1.4545481800287564e+02 3.5635963940478575e+01 -6.4251320017736717e+01 -1.2363508335441071e+02
5.3849769896276577e+01 -6.7416696588913751e+01 1.4626103460919609e+02 4.4201416163169895e+01 -8.0434015731861223e+01 -1.1918004082659748e+02
run_forces: ! |2
1 -1.3719442909413937e+01 -4.9666156334765059e+00 8.7599181534335386e+00
2 1.0391174870901938e+01 -8.6507911270806890e+00 2.1056097628746766e+00
3 4.2495251233698275e+00 3.8437663925916445e+00 -3.5045009657490156e+00
4 8.3932351062524155e+00 -2.0030337673750402e+00 3.8272790802088474e-01
5 -3.2757253735836840e+00 -8.3325031298511232e-01 1.7152252455143778e+01
6 -7.9733082813698939e+00 1.6777392958375097e+00 -1.4421849525714798e+01
7 1.4630307032129375e+01 2.0436521539550192e+01 -4.1549025034832399e+00
8 -1.0937454887747506e+01 1.3168617760103691e+01 2.5463421161558834e+01
9 1.0985589841094063e+01 -2.4195564454330718e+01 -4.3241673350660701e+00
10 6.3630015399831850e+00 -1.1927897676460454e+01 1.1025310238302538e+01
11 -9.9220745946968036e-01 -8.5794641759877450e+00 1.8650992727478291e+00
12 -1.3263925601780343e+01 -1.1515905270341566e+01 -9.6187877981563581e+00
13 -6.1625444464780745e+00 1.1413958091348704e+01 -7.3441718444905773e+00
14 1.3001579943448509e+00 3.7185212706389123e+01 -2.7912385686771604e+01
15 -6.8717194465009470e+00 1.8419025200600061e+01 -5.0795914343055593e+00
16 -1.9442609578275103e+01 2.4147187716181118e+00 2.5786155289050487e+00
17 -1.6260303719465991e+01 -1.1801162696943075e+01 1.9673377485657529e+01
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2 1.0695341710421234e+01 -9.1384276586239395e+00 1.4855222505271728e+00
3 3.9026963828306340e+00 2.8534691627635240e+00 -4.3023765426677043e+00
4 9.7585022503950629e+00 9.3631233330666186e-01 2.6741276387815249e+00
5 -4.9863319703644144e+00 -2.3418574193975501e+00 1.6234851849963423e+01
6 -1.1650111510443729e+01 4.4213788201612445e+00 -1.6234820163517423e+01
7 1.1625179619728314e+01 1.9009608128363283e+01 -5.1312857911479188e+00
8 -1.1047289775525231e+01 1.1694228240334212e+01 2.6520689615927708e+01
9 1.9510460786861312e+01 -2.4444316705453286e+01 -4.8849282093600301e+00
10 2.8378736138016003e+00 -4.3864202823058696e+00 1.2239562358512856e+01
11 1.5923108854827921e+00 -1.0325701351502117e+01 5.3396099447537368e+00
12 -1.2574133755992262e+01 -1.2929537920456502e+01 -1.0199751041818242e+01
13 -8.6340014193102803e+00 1.2156749728275322e+01 -8.7174313441007278e+00
14 1.8114928992688253e+00 3.7278587788949260e+01 -2.7926797439949841e+01
15 -5.1722657772639904e+00 1.8705905977416897e+01 -7.1263877249737213e+00
16 -2.0577710703532265e+01 3.1010845200366850e+00 -5.4598592505111854e-01
17 -1.6368244201619927e+01 -1.4306528430595499e+01 2.0572763423002375e+01
18 1.5140812385170182e+01 -2.8132119888567701e+01 1.0146722867774383e+01
19 -1.2043071245068489e+01 1.8827513028536753e+00 -1.4828092549355722e+01
20 1.7458350852550527e+01 6.2413207121366172e+00 -1.0305528351606435e+01
21 1.3081128741486914e+01 -9.4616687186166928e+00 -1.7033029425065231e+00
22 5.0184364285931649e-01 1.4320973581647326e+01 4.6197067394845437e+00
23 1.2760284113266881e+01 -1.5325208899195477e+00 6.0372977372879841e+00
24 2.9958698731868005e-01 -1.0987090124179106e+01 6.2281313401957235e+00
25 2.4587937933262927e-01 6.4065399579550508e+00 -6.2465781359868524e+00
26 3.3517685351344051e-01 -4.9772985981555387e+00 -4.9439544848460999e+00
27 1.6919190053508253e+00 -6.8012792900925856e+00 6.9349354228892004e+00
28 -1.7910825256065177e+00 -3.2749199759655738e+00 3.2813435087443383e+00
29 -5.0949404705535892e+00 1.2228693663355504e+01 -1.1865327923844278e+01
...

124
unittest/force-styles/tests/mol-pair-dpd_tstat.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:44 2021
lammps_version: 3 Nov 2022
date_generated: Sat Dec 17 13:40:39 2022
epsilon: 5e-14
skip_tests: gpu intel kokkos_omp single
prerequisites: ! |
@ -26,69 +26,69 @@ natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |-
-4.6687539855295086e+01 4.9351871918169586e+01 1.9462073390484221e+01 1.1522898817888347e+00 2.6715868685014787e+01 3.0212103324046076e+01
-5.4488141611208846e+01 5.0425007684368474e+01 1.9121784971844043e+01 -3.5879769699801449e+00 3.0108651077592590e+01 3.1601901966734758e+01
init_forces: ! |2
1 -7.2328456924427584e+00 5.7940882979878516e+00 -1.9113458994953860e+00
2 -4.7012552053477972e+00 2.6790433622112029e+00 1.3635054923932115e+00
3 6.7026840921825519e+00 -5.9676736223445852e+00 -3.3915830059988763e+00
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