diff --git a/unittest/force-styles/tests/atomic-pair-reaxff_tabulate_flag.yaml b/unittest/force-styles/tests/atomic-pair-reaxff_tabulate_flag.yaml new file mode 100644 index 0000000000..cc75136ead --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-reaxff_tabulate_flag.yaml @@ -0,0 +1,178 @@ +--- +lammps_version: 17 Feb 2022 +tags: slow, unstable, noWindows +date_generated: Fri Mar 4 16:03:19 2022 +epsilon: 1e-10 +skip_tests: +prerequisites: ! | + pair reaxff + fix qeq/reaxff +pre_commands: ! | + echo screen + shell cp ${input_dir}/reaxff.control reaxff-1.control + variable newton_pair delete + variable newton_pair index on + atom_modify map array + units real + atom_style charge + lattice diamond 3.77 + region box block 0 2 0 2 0 2 + create_box 3 box + create_atoms 1 box + displace_atoms all random 0.1 0.1 0.1 623426 + mass 1 1.0 + mass 2 12.0 + mass 3 16.0 + set type 1 type/fraction 2 0.5 998877 + set type 2 type/fraction 3 0.5 887766 + set type 1 charge 0.00 + set type 2 charge 0.01 + set type 3 charge -0.01 + velocity all create 100 4534624 loop geom +post_commands: ! | + fix qeq all qeq/reaxff 1 0.0 8.0 1.0e-20 reaxff +input_file: in.empty +pair_style: reaxff NULL checkqeq yes tabulate 10000 +pair_coeff: ! | + * * ffield.reax.mattsson H C O +extract: ! "" +natoms: 64 +init_vdwl: -3296.3503506626625 +init_coul: -327.06551252279456 +init_stress: ! |- + -1.0522112314767783e+03 -1.2629480788300502e+03 -8.6765541430814096e+02 -2.5149818635818667e+02 2.0624598409312171e+02 -6.4309968343212176e+02 +init_forces: ! |2 + 1 -8.8484559491556311e+01 -2.5824737864573919e+01 1.0916228789487879e+02 + 2 -1.1227736122977259e+02 -1.8092349731667591e+02 -2.2420586526897358e+02 + 3 -1.7210817575848930e+02 1.8292439782307812e+02 1.3552618819707996e+01 + 4 3.2997500231077133e+01 -5.1076027616179566e+01 9.0475628837081729e+01 + 5 1.8144778146276320e+02 1.6797701000584901e+01 -8.1725507301130719e+01 + 6 1.3634094180728027e+02 -3.0056789473999606e+02 2.9661495129812735e+01 + 7 -5.3287158661290654e+01 -1.2872927610193426e+02 -1.6347871108898190e+02 + 8 -1.5334883257588743e+02 4.0171483324132673e+01 1.5317461163040247e+02 + 9 1.8364155867626707e+01 8.1986572088184730e+01 2.8272397798085997e+01 + 10 8.4246730110716001e+01 1.4177487113457059e+02 1.2330079878579895e+02 + 11 -4.3218423112503736e+01 6.5551082199269430e+01 1.3464882148701872e+02 + 12 -9.7317470492946029e+01 -2.6234999414165394e+01 7.2277941881737986e+00 + 13 -6.3183329836750751e+01 -4.7368101002963456e+01 -3.7592654029327335e+01 + 14 7.8642975316494343e+01 -6.7997612991911723e+01 -9.9044775614588801e+01 + 15 -6.6373732796047989e+01 2.1787558547533163e+02 8.0103149369097395e+01 + 16 1.9216166082224797e+02 5.3228015320736127e+01 6.6260214054225145e+01 + 17 1.4496007689503486e+02 -3.9700923044581373e+01 -9.7503851828125278e+01 + 18 -4.4989550233791114e+01 -1.9360605894359682e+02 1.1274792197022767e+02 + 19 2.6657528138946049e+02 3.7189510796653087e+02 -3.3847307488286714e+02 + 20 -7.6341040242475458e+01 -8.8478925962195476e+01 1.3557778211945350e+00 + 21 -7.1188591900927975e+01 -5.1591439985149563e+01 -1.2279442803768845e+02 + 22 1.5504836733040739e+02 -1.3094504458747133e+02 8.1474408030773787e+01 + 23 7.8015302036850315e+01 -1.3272310040531950e+01 -2.2771427736555761e+01 + 24 -2.0546718065740683e+02 2.1611071031056338e+02 -1.2423208053538573e+02 + 25 -1.1402686646199389e+02 1.9100238121127509e+02 -8.3504908417575109e+01 + 26 2.8663576552100710e+02 -2.1773884754172596e+02 2.3144300100085047e+02 + 27 -6.3247409025600724e+01 6.9122196748088982e+01 1.8606936744368682e+02 + 28 -3.5426011056021354e+00 3.8764809029448436e+01 3.2874001946771685e+01 + 29 -7.1069178571898220e+01 3.5485903180456084e+01 2.7311648896337775e+01 + 30 -1.7036987830119276e+02 -1.9851827590032582e+02 -1.1511401829122866e+02 + 31 -1.3970409889743564e+02 1.6660943915627308e+02 -1.2913930522474990e+02 + 32 2.7179130444097289e+01 -6.0169059447608035e+01 -1.7669495182016857e+02 + 33 -6.2659679124097778e+01 -6.4422131921802787e+01 6.4150928205326551e+01 + 34 -2.2119065265688906e+01 1.0450386886831188e+02 -7.3998379587547575e+01 + 35 2.6982987783289082e+02 -2.1519317040004481e+02 1.3051628460667428e+02 + 36 1.0368628874510237e+02 1.8817377639771817e+02 -1.9748944223862600e+02 + 37 -1.8009522406830379e+02 1.2993653092252060e+02 -6.3523043394127292e+01 + 38 -2.9571205878459318e+02 1.0441609933480134e+02 1.5582204859043426e+02 + 39 8.7398805727037910e+01 -6.0025559644662437e+01 2.2209742009840294e+01 + 40 2.0540672579010501e+01 -1.0735874009092470e+02 5.8655918369889896e+01 + 41 -5.8895846271433264e+01 1.1852345624580526e+01 -6.6147257724520202e+01 + 42 -9.6895512314625066e+01 3.8928741136637001e+01 -7.5791929957169600e+01 + 43 2.2476051812062838e+02 9.5505204283227684e+01 1.2309042240718360e+02 + 44 8.9817373579481654e+01 -1.0616333580629222e+02 -8.6321519086261901e+01 + 45 1.7202629662563513e+01 1.2890307246702790e+02 5.2916171301120244e+01 + 46 1.3547783972599857e+01 -2.9276223331262678e+01 2.2187412696868783e+01 + 47 3.3389762514713034e+01 -1.9217585014964843e+02 -6.9956213241084782e+01 + 48 7.3631720332058023e+01 -2.0953007324684350e+02 -2.3183566221369460e+01 + 49 -3.7589944473226200e+02 -2.4083165714761812e+01 1.0770339502610176e+02 + 50 3.8603083564804351e+01 -7.3616481568807856e+01 9.0414065019653634e+01 + 51 1.3736420686697048e+02 -1.0204157331499390e+02 1.5813725581140869e+02 + 52 -1.0797257051088970e+02 1.1876975735152035e+02 -1.3295758126487456e+02 + 53 -5.3807540206216466e+01 3.3259462625846481e+02 -3.8426832264377708e-03 + 54 -1.0690184616179764e+01 6.2820270853641873e+01 1.8343158343322312e+02 + 55 1.1231900459987538e+02 -1.7906654831317351e+02 7.6533681064342247e+01 + 56 -4.1027190034880718e+01 -1.4085413191126113e+02 3.7483064289929565e+01 + 57 9.9904315214043478e+01 7.0938939080466696e+01 -6.8654961257655216e+01 + 58 -2.7563642882025157e+01 -6.7445498717118166e+00 -1.8442640542825114e+01 + 59 -6.6628933617811725e+01 1.0613066354106411e+02 8.7736153919801964e+01 + 60 -1.7748415247445266e+01 6.3757605316885879e+01 -1.5086907478327478e+02 + 61 -3.3560907195794982e+01 -1.0076987083174131e+02 -7.4536106106935335e+01 + 62 1.5883428926665676e+01 -5.8433760297919051e+00 2.8392494016028817e+01 + 63 1.3294494001299771e+02 -1.2724568063769999e+02 -6.4886848316829841e+01 + 64 1.0738157273931067e+02 1.2062173788161793e+02 7.4541400611720690e+01 +run_vdwl: -3296.3468823779367 +run_coul: -327.065399507389 +run_stress: ! |- + -1.0521225462933094e+03 -1.2628780139897610e+03 -8.6757617693170891e+02 -2.5158592653599595e+02 2.0619472152439258e+02 -6.4312943979319141e+02 +run_forces: ! |2 + 1 -8.8486129396000166e+01 -2.5824483374468670e+01 1.0916517213634302e+02 + 2 -1.1227648453174439e+02 -1.8093214754186079e+02 -2.2420118533941442e+02 + 3 -1.7210894875994904e+02 1.8292263268450841e+02 1.3551979435674342e+01 + 4 3.2999405001001634e+01 -5.1077312719540167e+01 9.0478579144055772e+01 + 5 1.8144963583124775e+02 1.6798391906829387e+01 -8.1723378082079023e+01 + 6 1.3640835897739180e+02 -3.0059507544861378e+02 2.9594750460791829e+01 + 7 -5.3287619129788197e+01 -1.2872953167027578e+02 -1.6348317368624896e+02 + 8 -1.5334990952322417e+02 4.0171746946782790e+01 1.5317542403105386e+02 + 9 1.8362961213920698e+01 8.1984428717781981e+01 2.8273598253031487e+01 + 10 8.4245458094792369e+01 1.4177227430519417e+02 1.2329899933660860e+02 + 11 -4.3217035356327358e+01 6.5547850976490437e+01 1.3463983671941662e+02 + 12 -9.7319343004584653e+01 -2.6236499899243690e+01 7.2232061905837615e+00 + 13 -6.3184735475527191e+01 -4.7368090836529937e+01 -3.7590268076048019e+01 + 14 7.8642680121812262e+01 -6.7994653297660548e+01 -9.9042134233426268e+01 + 15 -6.6371195967091907e+01 2.1787700653340673e+02 8.0102624694811539e+01 + 16 1.9215832443893075e+02 5.3231888618096207e+01 6.6253846562708489e+01 + 17 1.4496126989603599e+02 -3.9700366098755531e+01 -9.7506725874205443e+01 + 18 -4.4989211400009481e+01 -1.9360716191976402e+02 1.1274798810456159e+02 + 19 2.6657546213783030e+02 3.7189369483259844e+02 -3.3847202166066995e+02 + 20 -7.6352829159886937e+01 -8.8469178952293859e+01 1.3384778816960481e+00 + 21 -7.1188597560669123e+01 -5.1592404200753641e+01 -1.2279357314243131e+02 + 22 1.5504965184742042e+02 -1.3094582932681607e+02 8.1473922626951364e+01 + 23 7.8017376001381663e+01 -1.3263023728618043e+01 -2.2771654676285653e+01 + 24 -2.0547634460481828e+02 2.1612342044351524e+02 -1.2423651650061259e+02 + 25 -1.1402944116092229e+02 1.9100648219390607e+02 -8.3505645569840254e+01 + 26 2.8664542299412386e+02 -2.1774609219882657e+02 2.3144720166991996e+02 + 27 -6.3243843868032563e+01 6.9123801262967206e+01 1.8607035157681565e+02 + 28 -3.5444604842081140e+00 3.8760531647711296e+01 3.2869123667284754e+01 + 29 -7.1069494158200598e+01 3.5486459158788925e+01 2.7311657876198531e+01 + 30 -1.7037059987991734e+02 -1.9851840131670701e+02 -1.1511410156294959e+02 + 31 -1.3970663440086241e+02 1.6660841802304265e+02 -1.2914070628113083e+02 + 32 2.7179939937123105e+01 -6.0162678551463884e+01 -1.7668459764112279e+02 + 33 -6.2659124615696278e+01 -6.4421915847949109e+01 6.4151176691093482e+01 + 34 -2.2118740875414915e+01 1.0450303589341836e+02 -7.3997370482692659e+01 + 35 2.6987081482971496e+02 -2.1523754104001341e+02 1.3052736086177524e+02 + 36 1.0368798521809144e+02 1.8816694370717582e+02 -1.9748485159165222e+02 + 37 -1.8012152563997313e+02 1.2997662140310993e+02 -6.3547259053662522e+01 + 38 -2.9571525697590329e+02 1.0441941743732623e+02 1.5582112543443273e+02 + 39 8.7399620724583841e+01 -6.0025787992404162e+01 2.2209357601285014e+01 + 40 2.0541458171950477e+01 -1.0735817059033120e+02 5.8656280350522032e+01 + 41 -5.8893965304960815e+01 1.1850504754255629e+01 -6.6138932258972176e+01 + 42 -9.6894702780974512e+01 3.8926449644122947e+01 -7.5794133002818526e+01 + 43 2.2475651760389809e+02 9.5503072846826768e+01 1.2308683766845004e+02 + 44 8.9821846939836348e+01 -1.0615882525758133e+02 -8.6326896770196470e+01 + 45 1.7193681344320954e+01 1.2889564928825573e+02 5.2922372841304153e+01 + 46 1.3549091739277978e+01 -2.9276447091759906e+01 2.2187152043657633e+01 + 47 3.3389460345593953e+01 -1.9217121673024195e+02 -6.9954603582949176e+01 + 48 7.3644268618797824e+01 -2.0953201921818757e+02 -2.3192562071377562e+01 + 49 -3.7593958318939679e+02 -2.4028439106858276e+01 1.0779151134440338e+02 + 50 3.8603926624309238e+01 -7.3615255297997734e+01 9.0412505212301156e+01 + 51 1.3736689552205240e+02 -1.0204490780180460e+02 1.5814099219642884e+02 + 52 -1.0797151154268900e+02 1.1876989597627048e+02 -1.3296150756378307e+02 + 53 -5.3843453069379677e+01 3.3257024143948763e+02 -2.3416395286659508e-02 + 54 -1.0678049522660388e+01 6.2807424617051886e+01 1.8344969045861680e+02 + 55 1.1232135576105590e+02 -1.7906994470562014e+02 7.6534265234549295e+01 + 56 -4.1035945990490148e+01 -1.4084577238057466e+02 3.7489705598222940e+01 + 57 9.9903872061949016e+01 7.0936213558029195e+01 -6.8656338416446374e+01 + 58 -2.7563844572722473e+01 -6.7426705471903592e+00 -1.8442803060446948e+01 + 59 -6.6637290503326199e+01 1.0613630918456350e+02 8.7741455199743768e+01 + 60 -1.7749706497443679e+01 6.3756413885649771e+01 -1.5086911682893657e+02 + 61 -3.3559889608753309e+01 -1.0076809277084797e+02 -7.4536003122045500e+01 + 62 1.5883833834736830e+01 -5.8439916924713566e+00 2.8393403991140676e+01 + 63 1.3294237052897739e+02 -1.2724619636182949e+02 -6.4882384014241481e+01 + 64 1.0738250214939015e+02 1.2062290362869132e+02 7.4541927445538889e+01 +...